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2026¶

Title	Slug
Atomistic-scale simulations of the high-temperature chemistry of Si/C/O/H-based polymers and their conversion to Si/C solid materials	`2026ul-venue-manuscript`
Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide	`2026jeong-venue-manuscript`
Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect	`2026mirakhory-j-chem-phys-dynamics-iodine`
Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect	`2026mirakhory-venue-paper`
Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect (AIP proof PDF)	`2026mirakhory-venue-paper-2`
Harnessing chain mobility via protonation for tough and isotropic hydrogel	`2026shi-advanced-mat-harnessing-chain`
Revealing the Defect-Driven Ferroelectric Mechanisms of Aluminum Nitride	`2026dryzhakov-advanced-mat-revealing-defect`
Solid-state thermometry via ionic-electronic coupling in two-dimensional heterostructures	`2026sen-nat-solid-state-thermometry`

2025¶

Title	Slug
2D Indium Oxide at the Epitaxial Graphene/SiC Interface: Synthesis, Structure, Properties, and Devices	`2025turker-advanced-mat-indium-oxide`
A generative model for inorganic materials design	`2025nature-nat-generative-model`
Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations	`2025ken-ichi-nomura-j-phys-chem-allegro-fm-toward`
Analyzing the impact of Se concentration during the molecular beam epitaxy deposition of 2D SnSe with atomistic-scale simulations and explainable machine learning	`2025chin-materials-to-analyzing-impact`
Atomic-Scale Mechanistic Insights into the Ring-Opening Polymerization of Elemental Sulfur	`2025wang-angew-atomic-scale`
Atomic-Scale Mechanistic Insights into the Ring-Opening Polymerization of Elemental Sulfur (publisher proof PDF)	`2025wang-venue-atomic-x02010`
Bubble nucleation and Leidenfrost characteristics of nanoscale porous surfaces from molecular dynamics study: Effects of surface morphology and wettability variation	`2025miah-journal-of-m-bubble-nucleation`
Copper Selenides via Anion Exchange versus Direct Growth – The Role of Diorganyl Diselenides	`2025jiwoo-choi-inorg-chem-0-copper-selenides`
Critical nanoparticle formation in iron combustion: single particle experiments with in-situ multi-parameter diagnostics aided by multi-scale simulations	`2025li-fuel-404-202-critical-nanoparticle`
Epitaxial formation of ultrathin HfO2 on multilayer graphene by sequential oxidation	`20250000-0003-4020-1774-x-manuscript`
Epitaxial Formation of Ultrathin HfO2 on Multilayer Graphene by Sequential Oxidation	`2025zhenjing-liu-acs-epitaxial-formation-2`
Epitaxial Formation of Ultrathin HfO2 on Multilayer Graphene by Sequential Oxidation	`2025zhenjing-liu-acs-epitaxial-formation`
Growth of hexagonal boron nitride from molten nickel solutions: a reactive molecular dynamics study	`2025amin-ahmadisharaf-acs-growth-hexagonal`
Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition	`2025mirakhory-venue-paper`
Manipulating Intrapore Energy Barriers in Graphene Oxide Nanochannels for Targeted Removal of Short-Chain PFAS	`2025eubert-mahofa-acs-manipulating-intrapore`
Mapping the structural–mechanical landscape of amorphous carbon with ReaxFF molecular dynamics	`2025dernov-venue-jap24-ar-dom2024-06363-aq`
Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations	`2025gonzalez-x-paper`
Methanol-to-hydrocarbon initiation reactions over a zeolite catalyst: reactive molecular dynamics simulations	`2025grajales-gonz-xe1-physical-che-methanol-to-hydrocarbon-initiation`
Molecular adsorbate effects on graphite–silica superlubricity: A ReaxFF investigation	`2025sowise-venue-paper`
Multi-physics predictive framework for thermolysis of titanium(IV)-isopropoxide	`2025fazlioglu-yalcin-npj-computat-multi-physics-predictive`
New ReaxFF Reactive Force Field Optimized for Vibrational and Thermal Properties of Molybdenum Disulfide	`2025wang-venue-manuscript`
Organic H2 formation at atomic to basin scales: predictions and ground-truthing	`2025horsfield-nat-organic-h2`
Patchy nanoparticles by atomic stencilling	`2025kim-nat-patchy-nanoparticles`
Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors	`2025dasgupta-venue-manuscript`
Polarization switching on the open surfaces of the wurtzite ferroelectric nitrides: ferroelectric subsystems and electrochemical reactivity	`2025liu-venue-online-proofing`
Reactive molecular dynamics modeling of collision-induced dissociation of 1-ethyl-3-methylimidazolium tetrafluoroborate ionic liquid ions	`2025abu-taqui-md-tahsin-j-phys-chem-reactive-molecular`
Reactive Potential for the Simulation of Active Brazing of a Ceramic–Metal Interface	`2025eric-rothchild-j-phys-chem-reactive-potential`
ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine Learning Potentials	`2025comer-venue-manuscript`
ReaxFF parameter set for boron clusters and icosahedral boron crystals: comparison with density functional theory and machine-learning potentials	`2025amin-ahmadisharaf-j-phys-chem-reaxff-parameter`
ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure	`2025zhang-venue-paper`
Retention, sputtering and surface chemistry at tungsten oxide surface facing deuterium plasma	`2025sharkass-venue-paper`
Revisiting Mechanism of Silicon Degradation in Li-Ion Batteries: Effect of Delithiation Examined by Microscopy Combined with ReaxFF	`2025carl-erik-l-foss-j-phys-chem-revisiting-mechanism`
Suitability of the ReaxFF potential for MD modeling of lithium across low and high temperatures	`2025krstic-venue-paper-2`
Surface Orientation-Dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK Salt	`2025hamdy-arkoub-acs-surface-orientation-dependent`
Synergistic electronic interplay between CoFe single atom and nitrogen on 2D carbon boosts bifunctional oxygen redox in metal-air batteries	`2025askari-chemical-eng-synergistic-electronic`
The Amsterdam Modeling Suite	`2025baerends-venue-paper`
Towards stable chemical fossils for anaerobic ammonium-oxidizing bacteria in palaeoenvironmental studies: novel cyclic aliphatic hydrocarbons as potential dia- and catagenetic products of ladderane lipids	`2025rush-geochimica-e-towards-stable`

2024¶

Title	Slug
A molecular dynamics simulation framework for investigating ionizing radiation-induced nano-bubble interactions at ultra-high dose rates	`2024abolfath-venue-paper`
A Multiple-Fidelity Method for Accurate Simulation of MoS2 Properties Using JAX-ReaxFF and Neural Network Potentials	`2024kehan-wang-j-phys-chem-multiple-fidelity-method`
A reactive force field approach to modeling corrosion of NiCr alloys in molten FLiNaK salts	`2024arkoub-applied-surf-reactive-force`
Adsorption of CO₂ by amine-functionalized metal–organic frameworks using GCMC and ReaxFF-based metadynamics simulations	`2024yongjian-yang-j-phys-chem-adsorption-co2`
Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review	`2024zhu-progress-in-advances-developing`
Advancing DBD Plasma Chemistry: Insights into Reactive Nitrogen Species such as NO2, N2O5, and N2O Optimization and Species Reactivity through Experiments and MD Simulations	`2024masoom-shaban-environ-sci-advancing-dbd`
Atomic level insight into the nucleation of SnSe thin films using a graphene mask in molecular beam epitaxy: ReaxFF molecular dynamics simulations	`2024yalcin-venue-manuscript`
Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation	`2024yan-computationa-atomistic-insights`
Atomistic insights into role of urea additive in lithium nanoparticles formation	`2024he-chemical-eng-atomistic-insights`
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan-Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	`2024l-vermeersch-j-phys-chem-computational-insights`
Computational Insights into Tunable Reversible Network Materials: Accelerated ReaxFF Kinetics of Furan–Maleimide Diels–Alder Reactions for Self-Healing and Recyclability	`2024vermeersch-venue-manuscript`
Computationally guided synthesis of carbon coated mesoporous silica materials	`2024dagupta-venue-paper`
Computationally guided synthesis of carbon coated mesoporous silica materials	`2024dasgupta-carbon-221-2-computationally-guided`
Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling	`2024zhang-venue-paper`
Development of a ReaxFF reactive force field for Pt/Cl systems with application to platinum metal etching with chlorine and hydrogen chloride gases	`20240000-0002-5271-4879-x-development-reaxff`
Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases	`2024mahdi-khajeh-talkhon-j-phys-chem-development-reaxff`
Development of the ReaxFF Reactive Force Field for Li/Mn/O Battery Technology with Application to Design a Self-Healing Cathode Electrolyte Interphase	`2024talkhoncheh-venue-manuscript`
Direct fabrication of atomically defined pores in MXenes using feedback-driven STEM	`2024boebinger-small-method-direct-fabrication`
eReaxFF force field development for BaZr0.8Y0.2O3-delta solid oxide electrolysis cells applications	`2024hossain-npj-computat-ereaxff-force-2`
eReaxFF force field development for BaZr0.8Y0.2O3-delta solid oxide electrolysis cells applications	`2024hossain-npj-computat-ereaxff-force`
Experiment-Driven Atomistic Materials Modeling: A Case Study Combining X-Ray Photoelectron Spectroscopy and Machine Learning Potentials to Infer the Structure of Oxygen-Rich Amorphous Carbon	`2024tigany-zarrouk-j-am-chem-so-experiment-driven-atomistic`
From molecular precursors to MoS2 monolayers: nanoscale mechanism of organometallic chemical vapor deposition	`2024ghorai-chem-mater-0-molecular-precursors`
From Molecular Precursors to MoS2 Monolayers: Nanoscale Mechanism of Organometallic Chemical Vapor Deposition	`2024ghorai-chem-mater-2-molecular-precursors`
Growth-based monolithic 3D integration of single-crystal 2D semiconductors	`2024kim-nat-growth-based-monolithic`
Implementing reactivity in molecular dynamics simulations with harmonic force fields	`2024winetrout-nat-implementing-reactivity`
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study	`2024barnes-venue-pagination-memsci`
Mixing I and Br in inorganic perovskites: atomistic insights from reactive molecular dynamics simulations	`20240000-0002-1068-9599-x-mixing-br`
Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations	`2024mike-pols-j-phys-chem-mixing-br`
Molecular dynamics simulations of 2D-layered graphene sheets with tandem repeat proteins	`2024colak-carbon-228-2-molecular-dynamics`
Nanomaterials Research at a Primarily Undergraduate Institution: Transforming Nanorods, Undergraduate Research Communities, and Infrastructure	`2024katherine-e-plass-acs-nanomaterials-research`
Oxidation of Tungsten at Room Temperature Irradiated by Oxygen Plasma	`2024meral-sharkass-j-phys-chem-oxidation-tungsten`
Porous carbon nitride fullerenes: a novel family of porous cage molecules	`2024fthenakis-venue-porous-carbon`
Prediction of a Novel Electromechanical Response in Polar Polymers with Rigid Backbones: Contrasting Furan-Derived Nanothreads to Poly(vinylidene fluoride)	`2024wang-venue-manuscript`
Pristine and Aged Microplastics Can Nucleate Ice through Immersion Freezing	`2024heidi-l-busse-acs-pristine-aged`
Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis	`2024leonhard-int-j-of-che-reaction-path`
Reactive Force Field Molecular Dynamics Studies of the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic Layer Deposition	`2024naoya-uene-j-phys-chem-reactive-force`
ReaxFF molecular dynamics simulation and experimental validation about chemical reactions of water and alcohols on SiC surface	`2023chen-nat-reaxff-molecular`
ReaxFF molecular dynamics simulation and experimental validation of chemical reactions of water and alcohols on SiC surfaces	`2024chen-nat-reaxff-molecular`
ReaxFF reactive force field for exploring electronically switchable polarization in Zn1−xMgxO ferroelectric semiconductors	`2024alireza-sepehrinezha-j-phys-chem-reaxff-reactive`
ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn\(_{1-x}\)Mg\(_x\)O Ferroelectric Semiconductors	`2024sepehrinezhad-venue-manuscript`
ReaxFF study of surface chemical reactions between α-Al₂O₃ substrates and H₂O/H₂ gas-phase molecules	`2024zhang-venue-manuscript-2`
ReaxFF study of surface chemical reactions between α-Al₂O₃ substrates and H₂O/H₂ gas-phase molecules	`2024zhang-venue-manuscript`
REFORMS: Consensus-based Recommendations for Machine-learning-based Science	`2024ml-sci-adv-2024-reforms-consensus-based`
Strain Fluctuations Unlock Ferroelectricity in Wurtzites	`2024baksa-adv-elect-ma-strain-fluctuations`
Structure and polymerization of liquid sulfur across the λ-transition	`2024yang-chemical-sci-structure-polymerization`
Supporting Information: Reactive Force Field MD Studies of BN Growth from BCl3 and NH3 by Atomic Layer Deposition	`2023uene-venue-paper`
Thermally induced structural evolution and nanoscale interfacial dynamics in Bi-Sb-Te layered nanostructures	`2024moradifar-matter-corre-thermally-induced`
Thermally induced structural evolution and nanoscale interfacial dynamics in Bi-Sb-Te layered nanostructures (Elsevier PDF proof)	`2024moradifar-venue-paper`
Unravelling molecular origins of improved tribological properties of amino acid ionic liquid water-based lubricants	`2024feng-nat-unravelling-molecular`
Unveiling the intricacies of steel corrosion induced by chloride: Insights from reactive molecular dynamics simulation	`2024shen-construction-unveiling-intricacies-2`
Unveiling the intricacies of steel corrosion induced by chloride: Insights from reactive molecular dynamics simulation	`2024shen-construction-unveiling-intricacies`
Upcycling plastic waste into graphite using graphenic additives for energy storage: yield, graphitic quality, and interaction mechanisms via experimentation and molecular dynamics	`2024akshay-gharpure-acs-upcycling-plastic`
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects	`2024niefind-small-2024-2-watching-de`
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects (Small 11/2024)	`2024small-small-2024-2-watching-de`

2023¶

Title	Slug
A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics	`2023dhakane-carbon-trend-graph-dynamical`
A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics (galley PDF)	`2023dhakane-venue-paper`
A ReaxFF-based molecular dynamics study of the destruction of PFAS due to ultrasound	`2023souza-environmenta-reaxff-based-molecular`
Accurate Surface and Finite Temperature Bulk Properties of Lithium Metal at Large Scales using Machine Learning Interaction Potentials	`2023li-venue-paper`
Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst	`2023ahmad-nat-aqueous-phase`
Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics	`2023kritikos-venue-paper`
Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics (AIP author proof PDF)	`2023kritikos-venue-paper-2`
Author query form (AIP proof): Krstic et al., J. Appl. Phys. (JAP23-PS-00954)	`2023krstic-venue-jap23-ps-00954-aq`
Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate	`2023fortunato-x-choice-electrolyte`
Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate	`2023jenelle-fortunato-j-phys-chem-choice-electrolyte`
Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems	`2023mao-progress-in-classical-reactive`
Depolymerization of plastics by means of electrified spatiotemporal heating	`2023dong-nat-depolymerization-plastics`
Depolymerization of plastics by means of electrified spatiotemporal heating (duplicate PDF registration)	`2023dong-nat-depolymerization-plastics-2`
Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces	`2023krstic-j-appl-phys-detailed-studies`
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2	`20230000-0003-1296-7051-x-development-application`
Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon–Carbon Composite Anode Materials in Lithium-Ion Batteries	`2023guifo-x-development-validation`
Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon–Carbon Composite Anode Materials in Lithium-Ion Batteries	`2023st-phane-b-olou-ou-g-j-phys-chem-development-validation`
Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries	`2023fiesinger-chemsuschem-development-mg`
Disclosing gate-opening/closing events inside a flexible metal–organic framework loaded with CO2 by reactive and essential dynamics	`2023monti-venue-d3nr02760k`
Effect of Electrode/Electrolyte Coupling on Birnessite (δ-MnO2) Mechanical Response and Degradation	`20230000-0002-4731-7051-x-effect-electrode`
Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics	`2023leon-c-thijs-j-phys-chem-effect-fe`
Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective	`2023gaikwad-npj-computat-enhancing-faradaic`
Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites	`2023gallegos-carbon-trend-establishing-physical`
Evolution of Glassy Carbon Derived from Pyrolysis of Furan Resin	`2023josh-kemppainen-acs-evolution-glassy`
Exploring depolymerization mechanism and complex reaction networks of aromatic structures in chemical looping combustion via ReaxFF MD simulations	`2023meng-journal-of-t-exploring-depolymerization`
Galley PDF: Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS2 on Silica	`2023nayir-venue-manuscript`
Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide	`2025krstic-venue-paper`
Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3	`2023nabankur-dasgupta-j-phys-chem-hydrophobic-nanoconfinement`
Improved prediction for failure time of multilayer ceramic capacitors (MLCCs): a physics-based machine learning approach	`2023yousefian-venue-paper`
Investigation of lattice thermal conductivity of α′ borophene and hydrogenated α′-4H borophene using reverse nonequilibrium molecular dynamics simulation	`2023ebadi-physics-lett-investigation-lattice`
Joint theoretical and experimental study of stress graphitization in aligned carbon nanotube/carbon matrix composites	`2023zhang-venue-manuscript`
Learning local equivariant representations for large-scale atomistic dynamics	`2023musaelian-nat-learning-local`
Lithium Batteries and the Solid Electrolyte Interphase (SEI)—Progress and Outlook	`2023advanced-advanced-ene-lithium-batteries`
Modeling and simulations for 2D materials: a ReaxFF perspective	`2023nadire-nayir-2d-materials-modeling-simulations-2`
Modeling and simulations for 2D materials: a ReaxFF perspective	`2023nadire-nayir-2d-materials-modeling-simulations`
Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials	`2023gaikwad-journal-of-t-modeling-dynamic`
Modulation Effect of Substrate Interactions on Nucleation and Growth of MoS2 on Silica	`2023nadire-nayir-j-phys-chem-modulation-effect`
Optimization of ReaxFF Reactive Force Field Parameters for Cu/Si/O Systems via Neural Network Inversion with Application to Copper Oxide Interaction with Silicon	`20230000-0001-8343-0142-x-optimization-reaxff`
Orientation-dependent etching of silicon by fluorine molecules: a quantum chemistry computational study	`2023barsukov-venue-paper`
Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D	`2023krstic-sputtering-r-paper`
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane	`2023afroz-j-of-applied-reaxff-reactive`
ReaxFF Simulation of Pyrolysis Behaviors of Polysiloxane Precursors with Different Carbon Content	`2023chaney-chem-mater-2-reaxff-simulation`
Recent Advances in 2D Material Theory, Synthesis, Properties, and Applications	`20230000-0003-4958-5073-x-manuscript`
Recent Advances in 2D Material Theory, Synthesis, Properties, and Applications	`2023lin-x-paper`
Role of Bilayer Graphene Microstructure on the Nucleation of WSe2 Overlayers	`20230000-0001-9898-7349-x-role-bilayer`
Self-limiting stoichiometry in SnSe thin films	`2023chin-venue-paper`
Step engineering for nucleation and domain orientation control in WSe2 epitaxy on c-plane sapphire	`2023zhu-nat-step-engineering`
Supporting Information: Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate	`2023fortunato-venue-paper`
Supporting Information: Effect of electrode/electrolyte coupling on birnessite (δ-MnO2) mechanical response and degradation	`2023tsai-venue-paper`
Supporting Information: Optimization of ReaxFF Reactive Force Field Parameters for Cu/Si/O Systems via Neural Network Inversion (with application to copper oxide interaction with silicon)	`2023roshan-venue-paper`
Supporting information: step-engineered MOCVD growth of WSe2 on sapphire (Nature Nanotechnology)	`2023redwing-venue-paper`
The reaction mechanism of Al NPs/PVDF high energy fuel: a ReaxFF MD and DFT study meshing together laser-ignition experimental verification	`2023zhao-fuel-334-202-reaction-mechanism`
Toward Atomistic Understanding of Materials with the Conversion–Alloying Mechanism in Li-Ion Batteries	`2023heesoo-park-chem-mater-2-toward-atomistic`
Towards the realisation of high permi-selective MoS2 membrane for water desalination	`2023oviroh-npj-clean-wa-towards-realisation`
Towards universal neural network interatomic potential	`2023takamoto-journal-of-m-towards-universal`
Unraveling the Molecular Dynamics of Glucose Oxidase Desorption Induced by Argon Cluster Collision	`2023bertolini-j-phys-chem-unraveling-molecular`
Virtual Free-Radical Polymerization of Vinyl Monomers in View of Digital Twins	`2023sheka-nat-virtual-free-radical`

2022¶

Title	Slug
A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials	`2022momeni-npj-computat-computational-framework`
A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters	`2022hou-chemical-eng-reactive-force`
A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders	`2022gao-venue-paper`
A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion	`2022kritikos-combustion-a-reactive-molecular`
A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium—The Role of Grain Boundaries	`2022onwudinanti-x-jp1c08776`
An epitaxial graphene platform for zero-energy edge state nanoelectronics	`2022prudkovskiy-nat-epitaxial-graphene`
Assessing the Long-Term Reactivity to Achieve Compatible Electrolyte–Electrode Interfaces for Solid-State Rechargeable Lithium Batteries Using First-Principles Calculations	`2022lieven-bekaert-j-phys-chem-assessing-long-term`
Atomic-level investigation on the oxidation efficiency and corrosion resistance of lithium enhanced by the addition of two dimensional materials	`2022rahman-rsc-advances-atomic-level-investigation`
Atomic-scale mechanism of carbon nucleation from a deep crustal fluid by replica exchange reactive molecular dynamics simulation	`2022leyssale-geochimica-e-atomic-scale-mechanism`
Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations	`2022nayir-carbon-190-2-atomic-scale-probing-2`
Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations	`2022nayir-carbon-190-2-atomic-scale-probing`
Atomistic level aqueous dissolution dynamics of NASICON-type Li1+xAlxTi2−x(PO4)3 (LATP)	`2022sengul-physical-che-atomistic-level`
Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions	`2022fphy-b-venue-fphy-2022-908694`
C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum	`20220000-0002-2567-2853-x-al-reaxff`
C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum	`2022yawei-gao-j-phys-chem-al-reaxff`
Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics	`2022aman-gupta-biomacromole-cellulose-nanocrystals`
Challenges in Molecular Dynamics of Amorphous ZIFs Using Reactive Force Fields	`2022castel-j-phys-chem-challenges-molecular`
Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes	`2022gaikwad-rsc-advances-computational-study`
Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process	`2022dupuis-physical-che-condensation-growth`
Controlled hydrophilization of black phosphorene: a reactive molecular dynamics simulation approach	`2022foroutan-physical-che-controlled-hydrophilization`
Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations	`2022mao-venue-d2nr00203e`
Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions	`2022dasgupta-venue-paper`
Development and Applications of an eReaxFF Force Field for Graphitic Anodes of Lithium-Ion Batteries	`2022hossain-journal-of-t-development-applications`
Development of a Charge-Implicit ReaxFF for C/H/O Systems	`2022micha-ka-ski-j-phys-chem-development-charge-implicit`
Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles	`2022lee-npj-computat-dynamic-observation-2`
Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles	`2022lee-npj-computat-dynamic-observation`
Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials	`2022jacobson-jcis-open-8-effect-nanoconfinement`
Effect of Nitrogen Doping and Oxidation of Graphene on the Deposition of Platinum from Trimethyl(methylcyclopentadienyl)platinum(IV)	`2022campbell-venue-manuscript`
Effect of Nitrogen Doping and Oxidation of Graphene on the Deposition of Platinum from Trimethyl(methylcyclopentadienyl)platinum(IV)	`2022ian-e-campbell-j-phys-chem-effect-nitrogen`
Effect of Salts on the Formation and Hypervelocity-Induced Fragmentation of Icy Clusters with Embedded Amino Acids	`2022jessica-a-schulze-acs-effect-salts`
Effects of Moisture and Synthesis-Derived Contaminants on the Mechanical Properties of Graphene Oxide: A Molecular Dynamics Investigation	`2022luis-e-paniagua-guer-acs-effects-moisture`
Exploring Physics of Ferroelectric Domain Walls in Real Time: Deep Learning Enabled Scanning Probe Microscopy	`2022advanced-advanced-sci-exploring-physics`
Exploring the frontiers of chemistry with a general reactive machine learning potential	`2022exploring-the-fronti-venue-paper`
Growth mechanism study of boron nitride atomic layer deposition by experiment and density functional theory	`2022uene-computationa-growth-mechanism`
How Polytetrafluoroethylene Lubricates Iron: An Atomistic View by Reactive Molecular Dynamics	`2022qiang-xu-acs-how-polytetrafluoroethylene`
How Polytetrafluoroethylene Lubricates Iron: An Atomistic View by Reactive Molecular Dynamics	`2022xu-x-manuscript`
Hybrid machine learning/physics-based approach for predicting oxide glass-forming ability	`2021wilkinson-acta-materia-hybrid-machine`
Identification of the Catalytically Dominant Iron Environment in Iron- and Nitrogen-Doped Carbon Catalysts for the Oxygen Reduction Reaction	`2022lingmei-ni-j-am-chem-so-identification-catalytically`
Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes	`20220000-0002-3911-4246-x-importance-nuclear`
Increasing density and mechanical performance of binder jetting processing through bimodal particle size distribution	`2022clares-at-ah-at-at-tx-abs-2`
Increasing density and mechanical performance of binder jetting processing through bimodal particle size distribution	`2022clares-at-ah-at-at-tx-abs`
Investigation of Mechanical Properties in PVA Hydrogels Due to Cation Interactions Described by Reactive Forcefield Based Molecular Dynamics Simulations	`2022schulze-jom-https-do-investigation-mechanical`
Is GPT-3 all you need for machine learning for chemistry?	`202231-venue-paper`
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields	`2022mehmet-cagri-kaymak-j-chem-theor-jax-reaxff-gradient-based`
JOM author proof — PVA hydrogels with LiCl vs KCl (ReaxFF MD)	`2022schulze-venue-paper`
MatKG: The Largest Knowledge Graph in Materials Science — Entities, Relations, and Link Prediction through Graph Representation Learning	`2022venugopal-venue-paper`
Mechanistic study of chemical looping reactions between solid carbon fuels and CuO	`2022zhu-venue-paper`
Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform	`2022duong-separation-a-mechanistic-study`
Metal Cation Pre-Intercalated Ti3C2Tx MXene as Ultra-High Areal Capacitance Electrodes for Aqueous Supercapacitors	`20220000-0001-5654-2966-x-metal-cation`
Metal Cation Pre-Intercalated Ti3C2Tx MXene as Ultra-High Areal Capacitance Electrodes for Aqueous Supercapacitors	`2022kaitlyn-prenger-acs-metal-cation`
Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In Situ Interfacial Polymerization	`2022c-cile-a-c-chazot-nano-lett-0-molecular-alignment`
Molecular dynamics simulation of the shock response of materials: A tutorial	`2022wen-journal-of-a-molecular-dynamics`
Nanoscale author proof (d2nr00203e) — PAN blend carbon fiber precursors	`2022mao-venue-paper`
Neural Network Potentials: A Concise Overview of Methods	`2022annurev-physchem-082-venue-paper`
New Reactive Force Field for Simulations of MoS2 Crystallization	`2022i-ponomarev-j-phys-chem-new-reactive`
On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics	`20220000-0003-3454-6960-x-origin-nonclassical`
On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics	`2022banerjee-venue-manuscript`
On the reactive coagulation of incipient soot nanoparticles	`2022hou-journal-of-a-reactive-coagulation`
Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: ReaxFF Mo/Ti/Au/O/S/H force field development and applications	`2022duin-an-atomistic-paper`
Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and applications	`2022mao-venue-fnano-2022-1034795`
Oxygen vacancy injection as a pathway to enhancing electromechanical response in ferroelectrics	`2021kelley-advanced-mat-oxygen-vacancy`
Reactive force-field molecular dynamics simulation for the surface reaction of SiH x ( x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes	`2022uene-computationa-reactive-force-field`
Reactive molecular dynamics simulations of nickel-based heterometallic catalysts for hydrogen evolution in an alkaline KOH solution	`2022oyinbo-computationa-reactive-molecular`
ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis	`20220000-0002-1558-1560-x-reaxff-force`
Revealing the Chemical Reaction Properties of a SiHCl3 Pyrolysis System by the ReaxFF Molecular Dynamics Method	`2022yanping-li-acs-revealing-chemical`
Supporting Information — A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials	`2022momeni-venue-paper`
Supporting Information — A new reactive force field for simulations of MoS2 crystallization (Ponomarev et al.)	`2022ponomarev-venue-paper`
Supporting Information — What happens at surfaces and grain boundaries of halide perovskites (CsPbI3)	`2022pols-venue-paper`
Supporting Information: Metal Cation Pre-Intercalated Ti3C2Tx MXene as Ultra-High Areal Capacitance Electrodes for Aqueous Supercapacitors	`2022prenger-venue-paper`
Supporting information: Revealing the chemical reaction properties of SiHCl3 pyrolysis by ReaxFF molecular dynamics (related article, ACS Omega)	`2021li-venue-paper`
Toward a Mechanistic Understanding of the Formation of 2D-GaNx in Epitaxial Graphene	`2022anushka-bansal-acs-toward-mechanistic`
Uniform nucleation and epitaxy of bilayer molybdenum disulfide on sapphire	`2022liu-nat-uniform-nucleation`
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3	`20220000-0002-1068-9599-x-manuscript`
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3	`2022mike-pols-acs-what-happens`
水蒸气对 CaO 碳酸化过程的影响机制研究 / Study on the Influence Mechanism of Water Vapor on the CaO Carbonation Reaction	`2022cnki-venue-paper`

2021¶

Title	Slug
A comprehensive assessment of empirical potentials for carbon materials	`2021qian-apl-material-comprehensive-assessment`
A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire	`20210000-0002-3621-2481-x-reaxff-force-2`
A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire	`20210000-0002-3621-2481-x-reaxff-force`
A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire	`2021nadire-nayir-j-phys-chem-reaxff-force`
An implicit discontinuous Galerkin finite element discrete Boltzmann method for high Knudsen number flows	`2021ganeshan-phys-fluids-implicit-discontinuous`
Approaching 100% Selectivity at Low Potential on Ag for Electrochemical CO2 Reduction to CO Using a Surface Additive	`2021aya-k-buckley-acs-approaching-selectivity`
Atomistic insights into H\(_2\)O\(_2\) direct synthesis of Ni–Pt nanoparticle catalysts under water solvents by reactive molecular dynamics simulations	`2021mosab-jaser-banisalm-acs-atomistic-insights`
Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study	`20210000-0002-1068-9599-x-atomistic-insights`
Atomistic insights into the degradation of inorganic halide perovskite CsPbI3: A reactive force field molecular dynamics study	`2021mike-pols-j-phys-chem-atomistic-insights`
Atomistic insights into the protection failure of the graphene coating under hyperthermal impacts of reactive oxygen species	`2021amiri-applied-surf-atomistic-insights`
Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics	`2021urquiza-x-atomistic-insights`
Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C	`2021swarit-dwivedi-j-phys-chem-atomistic-mechanisms`
Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study	`2020akbarian-venue-total-number`
Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study	`2021akbarian-j-chem-phys-atomistic-scale-insight-2`
Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study	`2021akbarian-j-chem-phys-atomistic-scale-insight`
Atomistic-scale simulations on graphene bending near a copper surface	`2021malgorzata-kowalik-molecular-in-atomistic-scale-simulations`
Automated ReaxFF parametrization using machine learning	`2021daksha-computationa-automated-reaxff`
Boudouard reaction accompanied by graphitization of wrinkled carbon layers in coke gasification: A theoretical insight into the classical understanding	`2021zi-zhao-fuel-297-202-boudouard-reaction`
ChemElectroChem galley PDF (birnessite capacitance work; use Nature Materials VOR)	`2021saeed-venue-x202100992`
Coke resistant catalyst for hydrogen production in a versatile, multi-fuel, reformer	`2021gupta-journal-of-c-coke-resistant`
Computational synthesis of 2D materials grown by chemical vapor deposition	`2021momeni-journal-of-m-computational-synthesis`
Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis	`2021siavash-rajabpour-j-phys-chem-development-applications`
Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in MOCVD Synthesis	`20210000-0002-1686-065x-x-development-applications`
Development of a reactive force field for CaCl2·nH2O, and the application to thermochemical energy storage	`2021heijmans-computationa-development-reactive`
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water	`2021evgeny-moerman-j-chem-inf-m-development-reaxff`
Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon	`20210000-0001-8343-0142-x-development-reaxff`
Diverse Phases of Carbonaceous Materials from Stochastic Simulations	`2021susanna-monti-acs-diverse-phases`
Dynamics of the Chemically Driven Densification of Barium Titanate Using Molten Hydroxides	`2021arnaud-ndayishimiye-nano-lett-20-dynamics-chemically`
Effects of interlayer confinement and hydration on capacitive charge storage in birnessite	`2021boyd-nat-effects-interlayer-2`
Effects of interlayer confinement and hydration on capacitive charge storage in birnessite	`2021boyd-nat-effects-interlayer`
Elucidation of Molybdenum Trioxide Sulfurization: Mechanistic Insights into Two-Dimensional Molybdenum Disulfide Growth	`2021thierry-tsafack-j-phys-chem-elucidation-molybdenum`
Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading	`2021dewapriya-computationa-energy-absorption`
Evaluating the ability of selected force fields to simulate hydrocarbons as a function of temperature and pressure using molecular dynamics	`2021morrow-energy-fuels-evaluating-ability`
Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion	`2021burger-proceedings-experimental-computational`
Few-fs resolution of a photoactive protein traversing a conical intersection	`2021hosseinizadeh-nat-few-fs-resolution`
Gamma Radiation Chemistry of Polydimethylsiloxane Foam in Radiation-Thermal Environments: Experiments and Simulations	`2021qiang-liu-acs-gamma-radiation`
Generation and characterization of an improved carbon fiber model by molecular dynamics	`2021shi-carbon-173-2-generation-characterization`
High temperature oxidation of monolayer MoS2 and its effect on mechanical properties: A ReaxFF molecular dynamics study	`2021rahman-surfaces-and-high-temperature`
Hypersonic impact properties of pristine and hybrid single and multilayer C3N and BC3 nanosheets	`2021molaei-scientific-r-hypersonic-impact`
Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films	`20210000-0002-8962-1473-x-illuminating-invisible`
Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films	`2021danielle-reifsnyder-nano-lett-20-illuminating-invisible`
Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys (corrected proof PDF)	`2021shin-computationa-impact-three-body-2`
Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties	`2021shin-computationa-impact-three-body`
Implementing Reactivity in Molecular Dynamics Simulations with the Interface Force Field (IFF-R) and Other Harmonic Force Fields	`2021jwinetrout-venue-paper`
INDEEDopt: a deep learning-based ReaxFF parameterization framework	`2021sengul-npj-computat-indeedopt-deep`
INDEEDopt: a deep learning-based ReaxFF parameterization framework (uncorrected proof PDF)	`2021sengul-npj-computat-indeedopt-deep-2`
Interfacial Bonding Controls Friction in Diamond-Rock Contacts	`2021bhamra-x-interfacial-bonding`
Interfacial bonding controls friction in diamond–rock contacts	`2021jagjeevan-s-bhamra-j-phys-chem-interfacial-bonding`
Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C	`20210000-0002-7561-597x-x-interfacial-reactivity`
Interfacial reactivity and speciation emerging from Na-montmorillonite interactions with water and formic acid at 200 °C: Insights from reactive MD, IR spectroscopy, and X-ray scattering	`2021murali-gopal-muralee-acs-interfacial-reactivity`
Investigating the Accuracy of Water Models through the Van Hove Correlation Function	`20210000-0002-9124-3512-x-investigating-accuracy`
Kinetics for the hydrolysis of Ti(OC3H7)4: A molecular dynamics simulation study	`2021wei-proceedings-kinetics-hydrolysis`
Machine Learning-Assisted Hybrid ReaxFF Simulations	`2021dundar-e-yilmaz-j-chem-theor-machine-learning-assisted`
Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform	`2021duong-separation-a-mechanistic-study`
Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field	`2021dong-hyun-kim-acs-molecular-dynamics`
Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core-shell particles	`2021gao-computationa-molecular-dynamics-2`
Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core-shell particles	`2021gao-computationa-molecular-dynamics`
Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core-shell particles	`2021gao-venue-paper`
Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size	`20210000-0002-0949-3505-x-molecular-interactions`
Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size	`2021phuoc-h-h-duong-acs-molecular-interactions`
Morphological and chemical evolution of transient interfaces during zinc oxide cold sintering process	`2021bang-materials-to-morphological-chemical`
Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials	`2021zhang-npj-computat-multi-objective-parametrization`
Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica	`2021du-engineering-nanomechanical-investigation`
NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces	`2021headgordon-venue-paper`
One-Dimensional van der Waals Heterojunction Diode	`2021ya-feng-acs-one-dimensional-van`
Perfect and defective 13C-furan-derived nanothreads from modest-pressure synthesis analyzed by 13C NMR	`2021matsuura-x-perfect-defective`
Reactive Force Field-Based Molecular Dynamics Simulations on the Thermal Stability of Trimesic Acid on Graphene: Implications for the Design of Supramolecular Networks	`2021daniela-k-jacquel-n-acs-reactive-force`
Reactive force fields for aqueous and interfacial magnesium carbonate formation	`2021zare-physical-che-reactive-force`
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel	`2021lele-fuel-297-202-reaxff-molecular`
ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel (pre-publication PDF)	`2021lele-venue-paper`
ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets	`2021verma-physical-che-reaxff-reactive`
ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets	`2021verma-venue-paper`
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields	`2021itai-leven-j-chem-theor-recent-advances`
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields (accepted proof PDF)	`2021leven-x-recent-advances`
SE(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials (NequIP)	`2021kozinsky-venue-paper`
Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity	`2021he-venue-paper`
Supporting Information: Atomistic insights into the degradation of inorganic halide perovskite CsPbI3 (ReaxFF MD)	`2021pols-venue-paper`
The coalescence of incipient soot clusters	`2021sharma-carbon-180-2-coalescence-incipient`
The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface	`2021yue-liu-j-phys-chem-dft-reaxff-hybrid`
Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2	`2021nayir-materials-sc-theoretical-modeling`
Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2 (publisher proof PDF)	`2021nayir-venue-paper`
Tribovoltaic Device Based on the W/WO3 Schottky Junction Operating through Hot Carrier Extraction	`2021andris-utka-j-phys-chem-tribovoltaic-device`
Tunable 2D Group-III Metal Alloys	`2021rajadpour-advanced-mat-tunable-group`
Understanding physical chemistry of BaxSr1−xTiO3 using ReaxFF molecular dynamics simulations	`2021akbarian-physical-che-understanding-physical`
Understanding physical chemistry of BaxSr1−xTiO3 using ReaxFF molecular dynamics simulations (publisher proof PDF)	`2021akbarian-venue-paper`
Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion	`2021penrod-j-chem-phys-using-c-dft`
Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion (publisher proof PDF)	`2021penrod-venue-paper`
Wafer-scale lateral self-assembly of mosaic Ti3C2Tx MXene monolayer films	`2021mojtabavi-acs-wafer-scale-lateral`

2020¶

Title	Slug
Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architecture	`2020woo-venue-paper`
Anomalous proton conduction behavior across a nanoporous two-dimensional conjugated aromatic polymer membrane	`2020shi-physical-che-anomalous-proton`
Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy	`2020briggs-nat-atomically-thin`
Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy (proof PDF)	`2020briggs-nat-atomically-thin-2`
Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments	`2020hahn-venue-atomistic-understanding`
Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments (publisher proof PDF)	`2020hahn-venue-paper`
Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition	`20200000-0002-5255-7340-x-atomistic-scale-simulations`
Characterisation of pyrolysis kinetics and detailed gas species formations of engineering polymers via reactive molecular dynamics (ReaxFF)	`2020chen-journal-of-a-characterisation-pyrolysis`
Comparing hydrothermal sintering and cold sintering process: mechanisms, microstructure, kinetics and chemistry	`2020ndayishimiye-journal-of-t-comparing-hydrothermal`
Controlling the Nucleation and Growth Orientation of Nanocrystalline Carbon Films during Plasma-Assisted Deposition: A Reactive Molecular Dynamics/Monte Carlo Study	`2020di-zhang-j-am-chem-so-ja9b12845`
Development and Applications of the ReaxFF Reactive Force Field for Biological Systems	`2020shin-venue-untitled`
Development and initial applications of an e-ReaxFF description of Ag nanoclusters	`2020evangelisti-j-chem-phys-development-initial`
Development and initial applications of an e-ReaxFF description of Ag nanoclusters (AIP author proof PDF)	`2020evangelisti-venue-total-number`
Development of a Reactive Force Field for Catalytic C/H/O Conversion on Cu and Cu-Oxide Surfaces and Application to Cu/CuO Chemical Looping	`2020zhu-venue-jp0c02573`
Development of a Reactive Force Field for Simulations on the Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide Surfaces and Application to Cu/CuO-Based Chemical Looping	`2020wenbo-zhu-j-phys-chem-jp0c02573-2`
Development of a Reactive Force Field for Simulations on the Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide Surfaces and Application to Cu/CuO-Based Chemical Looping	`2020wenbo-zhu-j-phys-chem-jp0c02573`
Development of a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based Solid Systems	`2020yang-wang-j-phys-chem-development-transferable-2`
Development of a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based Solid Systems	`2020yang-wang-j-phys-chem-development-transferable`
Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations	`2020yuan-nat-effects-pressure`
Ejection of Glycine Molecules Adsorbed on a Water Ice Surface by Swift-heavy Ion Irradiation	`2020anders-the-astrophy-ejection-glycine`
Elucidating Thermally Induced Structural and Chemical Transformations in Kaolinite Using Reactive Molecular Dynamics Simulations and X-ray Scattering Measurements	`20200000-0002-7561-597x-chem-mater-0-elucidating-thermally`
Enhanced Fuel Decomposition in the Presence of Colloidal Functionalized Graphene Sheet-Supported Platinum Nanoparticles	`2020sim-acs-enhanced-fuel`
Enhancement of WSe2 FET performance using low-temperature annealing	`2020islam-journal-of-e-enhancement-wse2`
Enhancing combustion performance of nano-Al/PVDF composites with β-PVDF	`2020huang-combustion-a-enhancing-combustion`
Formation of metal vacancy arrays in coalesced WS2 monolayer films	`2020danielle-reifsnyder-2d-materials-formation-metal`
Friction-induced subsurface densification of glass at contact stress far below indentation damage threshold	`2020he-acta-materia-friction-induced-subsurface`
Friction-induced subsurface densification of glass at contact stress far below indentation damage threshold (Elsevier proof PDF)	`2020he-venue-paper`
Full-scale ab initio simulation of magic-angle-spinning dynamic nuclear polarization	`2020perras-j-phys-chem-full-scale-ab`
Functionalized graphene sheet as a dispersible fuel additive for catalytic decomposition of methylcyclohexane	`2020sim-combustion-a-functionalized-graphene`
Functionalized graphene sheet as a dispersible fuel additive for catalytic decomposition of methylcyclohexane (proof PDF)	`2020sim-venue-paper`
Glassy Li metal anode for high-performance rechargeable Li batteries	`2020wang-nat-glassy-li`
Graphene reinforced carbon fibers	`2020gaoz-venue-science-journals`
Graphene reinforced carbon fibers (Science Advances galley instructions PDF)	`2020gaoz-venue-paper`
Growth kinetics and atomistic mechanisms of native oxidation of ZrSₓSe₂₋ₓ and MoS₂ crystals	`2020seong-soon-jo-nano-lett-0-nl0c03263`
Growth kinetics and atomistic mechanisms of native oxidation of ZrSₓSe₂₋ₓ and MoS₂ crystals	`2020seong-soon-jo-nano-lett-20-growth-kinetics`
Influence of acid leaching surface treatment on indentation cracking of soda lime silicate glass	`2020sheth-journal-of-n-influence-acid`
Influence of acid leaching surface treatment on indentation cracking of soda lime silicate glass (galley proof PDF)	`2020sheth-venue-paper`
Investigation into the Atomistic Scale Mechanisms Responsible for the Enhanced Dielectric Response in the Interfacial Region of Polymer Nanocomposites	`20200000-0002-3683-4811-x-investigation-atomistic`
Investigation into the Atomistic Scale Mechanisms Responsible for the Enhanced Dielectric Response in the Interfacial Region of Polymer Nanocomposites	`2020c-ulises-gonzalez-va-j-phys-chem-investigation-atomistic`
Investigation of Silicon Carbide Oxidation Mechanism Using ReaxFF Molecular Dynamics Simulation	`2020taehoon-park-journal-of-s-investigation-silicon`
Laser-engineered heavy hydrocarbons: Old materials with new opportunities	`2020zang-venue-science-journals`
Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study	`2020hossain-j-chem-phys-lithium-electrolyte-solvation`
Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study (AIP galley proof PDF)	`2020hossain-venue-total-number`
Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: a combined ReaxFF molecular dynamics and experimental study	`2020rajabpour-carbon-174-2-low-temperature-carbonization`
Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: a combined ReaxFF molecular dynamics and experimental study	`2020rajabpour-venue-paper`
Modeling carbon fiber oxidation under high temperature by ReaxFF-based molecular dynamics simulation	`2019shi-venue-paper`
Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field	`20200000-0002-3621-2481-x-modeling-structural`
Molecular Dynamics Simulation of the Precipitation of Calcium Silicate Hydrate Nanostructures under Two-Dimensional Confinement by TiO2: Implications for Advanced Concretes	`2020tao-du-acs-molecular-dynamics`
Multiscale computational understanding and growth of 2D materials: a review	`2020momeni-npj-computat-multiscale-computational-2`
Multiscale computational understanding and growth of 2D materials: a review	`2020momeni-npj-computat-multiscale-computational`
Nonflammable Lithium Metal Full Cells with Ultra-high Energy Density Based on Coordinated Carbonate Electrolytes	`2020cho-iscience-23-nonflammable-lithium`
Optimization of a New Reactive Force Field for Silver-Based Materials	`2020clement-dulong-j-chem-theor-optimization-new`
Optimization of a New Reactive Force Field for Silver-Based Materials (ChemRxiv preprint PDF)	`2020dulong-venue-paper`
Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model	`2020o-hearn-j-chem-phys-optimization-reax`
Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model	`2020o-hearn-j-chem-phys-optimization-reax-2`
Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides	`2020hu-npj-computat-predicting-synthesizable`
Rational construction of a scalable heterostructured nanorod megalibrary	`2020schaak-venue-science-journals`
Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions	`2020jiang-proceedings-reactive-electron`
Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFFHD development	`2020izadi-j-chem-phys-reactive-molecular`
Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers	`20200000-0001-6534-6051-x-reactive-molecular`
Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers	`2020hyunguk-kwon-j-phys-chem-jp0c03355`
Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures	`2020thi-d-ta-acs-an0c00042`
ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature	`2020dasgupta-j-chem-phys-reaxff-molecular`
ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature (AIP author proof PDF)	`2020dasgupta-venue-total-number`
ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System	`20200000-0002-4449-0238-x-reaxff-reactive`
ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System	`2020damirchi-j-phys-chem-reaxff-reactive`
ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites	`2020aniruddh-vashisth-acs-an9b02524`
ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels	`2020kwon-fuel-279-202-reaxff-based-molecular-2`
ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels	`2020kwon-fuel-279-202-reaxff-based-molecular`
ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels	`2020kwon-venue-paper`
ReaxFF/AMBER: A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations	`20200000-0002-0974-1994-j-chem-theor-reaxff-amber`
Roadmap for densification in cold sintering: chemical pathways	`2020ndayishimiye-open-ceramic-roadmap-densification-2`
Roadmap for densification in cold sintering: chemical pathways	`2020ndayishimiye-open-ceramic-roadmap-densification`
Searching for correlations between vibrational spectral features and structural parameters of silicate glass network	`2020liu-journal-of-t-searching-correlations`
Searching for correlations between vibrational spectral features and structural parameters of silicate glass network	`2020liu-venue-paper`
Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose	`2020atmani-energy-fuels-simulating-geological`
Simulations of the Biodegradation of Citrate-Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics	`20200000-0002-5262-6086-x-simulations-biodegradation`
Simulations of the Biodegradation of Citrate-Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics	`2020dasgupta-j-phys-chem-simulations-biodegradation`
Simulations of the oxidation and degradation of platinum electrocatalysts	`2020kirchhoff-small-2020-1-simulations-oxidation`
Stable metal anodes enabled by a labile organic molecule bonded to a reduced graphene oxide aerogel	`2020gao-venue-stable-metal`
Stable metal anodes enabled by a labile organic molecule bonded to a reduced graphene oxide aerogel (duplicate PDF)	`2020gao-venue-stable-metal-2`
Strain Modulated Superlattices in Graphene	`2020banerjee-nano-lett-20-strain-modulated`
Structural features of sodium silicate glasses from reactive force field–based molecular dynamics simulations	`2020deng-venue-structural-features`
Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures	`20200000-0002-3911-4246-x-structure-dynamics`
Supporting information: Atomistic-scale simulations of graphene growth on silicon carbide (revised SI)	`2020zhang-venue-si-rev2`
Supporting Information: Atomistic-Scale Simulations of Graphene Growth on Silicon Carbide (Thermal Decomposition and CVD)	`2020zhang-venue-si-rev2-2`
Supporting information: Controlling the nucleation and growth orientation of nanocrystalline carbon films (plasma-assisted deposition)	`2020sjtudizhang-gmail-co-venue-paper`
Supporting Information: Investigation into the atomistic scale mechanisms responsible for the enhanced dielectric response in the interfacial region of polymer nanocomposites	`2020gonzales-venue-paper`
The peculiar size and temperature dependence of water diffusion in carbon nanotubes studied with 2D NMR diffusion–relaxation D–T2eff spectroscopy	`2020gkoura-biomicroflui-peculiar-size`
Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films	`2020kelley-phys-rev-mat-thickness-strain`
Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration	`2020valdenaire-j-chem-phys-timescale-prediction-2`
Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration	`2020valdenaire-j-chem-phys-timescale-prediction`
Tracking ion intercalation into layered Ti3C2 MXene films across length scales	`2020gao-energy-envir-tracking-ion`
Two-dimensional hybrid organic–inorganic perovskites as emergent ferroelectric materials	`2020hou-j-appl-phys-two-dimensional-hybrid`
Two-dimensional hybrid organic–inorganic perovskites as emergent ferroelectric materials	`2020hou-journal-of-a-two-dimensional-hybrid`
Understanding chemical and physical mechanisms in atomic layer deposition	`2020jchemphys-j-chem-phys-understanding-chemical`
Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments	`2020muraleedharan-acta-materia-understanding-chemistry`
Understanding the chemistry of cation leaching in illite/water interfacial system using reactive molecular dynamics simulations and hydrothermal experiments	`2020muraleedharan-venue-paper`
Virtual Issue on New Tools and Methods in Physical Chemistry Research	`2020mccoy-j-phys-chem-jp0c04262`
Wafer-scale lateral self-assembly of mosaic Ti₃C₂Tₓ MXene monolayer films	`2020mojtabavi-x-wafer-scale-lateral`

2019¶

Title	Slug
2D Metal Carbides and Nitrides (MXenes): Structure, Properties and Applications (book)	`20192019-venue-paper`
2D Metal Carbides and Nitrides (MXenes): Table of contents (uncorrected proof)	`2019mxenes-venue-paper`
2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches	`2019zhou-scientific-d-dmatpedia-open`
A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts	`2019muye-proceedings-reactive-molecular`
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing	`2019gao-physical-che-reaxff-molecular-2`
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing	`2019gao-physical-che-reaxff-molecular`
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing	`2019gao-venue-paper`
A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing (RSC proof)	`2019gao-venue-rsc-cp`
A roadmap for electronic grade 2D materials	`2019briggs-2d-materials-roadmap-electronic`
Atomistic insights into Cu chemical mechanical polishing mechanism in aqueous hydrogen peroxide and glycine: ReaxFF reactive molecular dynamics simulations	`2019wen-j-phys-chem-atomistic-insights`
Atomistic insights into the dynamics of binary collisions between gaseous molecules and polycyclic aromatic hydrocarbon dimers	`2019mao-physical-che-atomistic-insights`
Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires	`2019gurcan-aral-journal-of-a-atomistic-insights`
Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field	`2019kowalik-j-phys-chem-atomistic-scale`
Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field	`2019kowalik-x-atomistic-scale`
Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides	`2019akbarian-polymer-183-atomistic-scale-insights`
Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides (uncorrected proof PDF)	`2019akbarian-venue-paper`
Bioinspired Cilia Sensors with Graphene Sensing Elements Fabricated Using 3D Printing and Casting	`2019amar-m-kamat-nat-bioinspired-cilia`
C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules	`2019leven-j-phys-chem-gem-coarse-grained`
Catalyzed growth of encapsulated carbyne	`2019khalilov-carbon-153-2-catalyzed-growth-2`
Catalyzed growth of encapsulated carbyne	`2019khalilov-carbon-153-2-catalyzed-growth`
Chemical and physical origins of friction on surfaces with atomic steps	`2019chen-venue-science-journals`
Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation	`2019rahnamoun-polymer-176-chemical-dynamics`
Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation (uncorrected proof)	`2019rahnamound-venue-paper`
Chemical Reactions Impede Thermal Transport Across Metal/β-Ga2O3 Interfaces	`2019aller-nano-lett-20-chemical-reactions`
Chemomechanics of transfer printing of thin films in a liquid environment	`2019zhang-nat-chemomechanics-transfer`
Comparing hydrothermal sintering and cold sintering process: Mechanisms, microstructure, kinetics and chemistry	`2019ndayishimiye-journal-of-t-comparing-hydrothermal`
Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities	`2019zhan-acs-computational-discovery`
Converting PBO fibers into carbon fibers by ultrafast carbonization	`2019zhang-carbon-159-2-converting-pbo`
Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2	`2019maksov-npj-computat-deep-learning`
Defect-Controlled Nucleation and Orientation of WSe2 on hBN: A Route to Single-Crystal Epitaxial Monolayers	`2019zhang-acs-defect-controlled-nucleation`
Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study	`2019selis-rsc-advances-dendrite-formation`
Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces	`2019nayir-j-phys-chem-development-reaxff`
Development of the ReaxFF Methodology for Electrolyte-Water Systems	`2019fedkin-j-phys-chem-development-reaxff`
Development of the ReaxFF Methodology for Electrolyte-Water Systems	`2019fedkin-x-development-reaxff`
Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System	`20190000-0002-3621-2481-x-development-reaxff`
Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System	`2019nayir-j-phys-chem-development-reaxff-2`
Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System (publisher proof PDF)	`2019nayir-venue-paper-2`
Effect of Ambient Chemistry on Friction at the Basal Plane of Graphite	`2019arash-khajeh-acs-effect-ambient`
Effects of water on the mechanical properties of silica glass using molecular dynamics	`2019mei-acta-materia-effects-water`
Effects of water on the mechanical properties of silica glass using molecular dynamics (Elsevier uncorrected proof)	`2019mei-venue-paper`
Elucidating Thermally Induced Structural and Chemical Transformations in Kaolinite Using Reactive Molecular Dynamics Simulations and X-ray Scattering Measurements	`20190000-0002-7561-597x-x-elucidating-thermally`
Erosion of Spacecraft Metals due to Atomic Oxygen: A Molecular Dynamics Simulation	`2019liam-s-morrissey-journal-of-s-erosion-spacecraft`
Evaluation of the effect of nickel clusters on the formation of incipient soot particles from PAHs (RSC proof)	`2019shabnam-venue-rsc-cp`
Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations	`2019shabnam-physical-che-evaluation-effect`
Exploration of Reaction Pathways and Chemical Transformation Networks	`2019simm-j-phys-chem-exploration-reaction`
First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition	`2019ilyin-et-al-2018-fir-nat-first-principles-based`
Formation of AlFx Gaseous Phases during High Temperature Etching: A Reactive Force Field Based Molecular Dynamics Study	`20190000-0002-8594-702x-x-formation-alfx`
Formation of AlFx Gaseous Phases during High Temperature Etching: A Reactive Force Field Based Molecular Dynamics Study	`2019liu-j-phys-chem-formation-alfx`
Growth mechanism of five-fold twinned Ag nanowires from multiscale theory and simulations	`2019xin-qi-acs-nn9b00820`
High-resolution tip-enhanced Raman scattering probes sub-molecular density changes	`2019chen-nat-high-resolution-tip-enhanced`
How to characterize interfacial load transfer in spiral carbon-based nanostructure-reinforced nanocomposites: is this a geometry-dependent process?	`2019sharifian-physical-che-how-characterize`
Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study	`2019zhang-venue-hydroxide-transport`
i-PI 2.0: A universal force engine for advanced molecular simulations	`2018kapil-computer-phy-i-pi-universal`
Interfacial and Electronic Properties of Heterostructures of MXene and Graphene	`2019jiang-venue-microsoft-word`
Investigation of chloride-induced depassivation of iron in alkaline media by reactive force field molecular dynamics	`2019dormohammadi-npj-material-investigation-chloride-induced-2`
Investigation of chloride-induced depassivation of iron in alkaline media by reactive force field molecular dynamics	`2019dormohammadi-npj-material-investigation-chloride-induced`
Journal proof PDF (Na-Si-O glass study; use VOR sibling for article text)	`2019deng-venue-paper`
Liquid water is a dynamic polydisperse branched polymer	`2019pnas-waterispolymer-venue-liquid-water`
Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field	`2019pathak-nat-mass-diffusivity`
Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: experiments and ReaxFF simulations	`2019aniruddh-vashisth-nanoscale-20-mechanical-size`
Molecular dynamics simulations of MXenes: ab initio, reactive, and non-reactive empirical force fields	`2019chapter9-venue-paper-2`
Molecular dynamics simulations of MXenes: ab initio, reactive, and non-reactive empirical force fields	`2019chapter9-venue-paper`
Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields	`2019mxene-venue-paper`
Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe₂	`2019xuan-journal-of-c-multi-scale-modeling`
Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe₂ (uncorrected proof)	`2019xuan-venue-paper`
Multiple Objective NSGA-II-Based Optimization Program and Its Application in Reactive Force Field for 2,4,6-Trinitrotoluene Diffusion in the Aqueous Phase	`20190000-0003-0042-5108-j-phys-chem-multiple-objective`
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics	`2019ganeshan-molecular-si-multiply-accelerated-2`
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics	`2019ganeshan-molecular-si-multiply-accelerated`
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics	`2019ganeshan-venue-eg2-pdf-author-tandf201907230943247415-g`
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyperdynamics	`2019ganeshan-venue-eg2-pdf-author-tandf201907230943247415-g-2`
Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics	`2019kwon-fuel-262-201-numerical-simulations`
Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics	`2019kwon-fuel-correct-numerical-simulations`
Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics (uncorrected proof)	`2019kwon-venue-paper`
Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations	`2019mao-carbon-159-2-predicting-cost-effective`
Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations	`2019song-liu-nanoscale-20-predicting-preferred`
Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics	`2019ponomarev-j-phys-chem-reactive-force`
Reactive molecular dynamics simulation of the thermal decomposition mechanisms of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,9.03,11]dodecane (TEX)	`2019lijun-combustion-a-reactive-molecular`
Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries	`20190000-0002-7375-2540-x-reactive-molecular`
Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries	`2019ashraf-j-phys-chem-reactive-molecular`
ReaxFF MD Simulations of Peptide-Grafted Gold Nanoparticles	`2019samieegohar-langmuir-201-reaxff-md`
ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity	`2019zhong-fuel-257-201-reaxff-md`
ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature	`2019dasgupta-computationa-reaxff-molecular-2`
ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature	`2019dasgupta-computationa-reaxff-molecular`
ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature (uncorrected proof)	`2019nabankur-venue-paper`
ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights	`2019ganna-shchygol-j-chem-theor-reaxff-parameter`
ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals	`2019h-s-huang-j-chem-phys-reaxff-reactive`
ReaxFF study on the effect of CaO on cellulose pyrolysis	`2019tingsi-venue-paper`
Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations	`2019zhong-energy-fuels-reductive-gaseous`
Silica surface states and their wetting characteristics	`2019jinjiaqi-surface-inno-silica-surface`
Spectral mapping of thermal transport across SiC-water interfaces	`2019gonzalez-valle-nat-spectral-mapping`
Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations	`2019khajeh-j-phys-chem-statistical-analysis`
Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations	`2019khajeh-x-statistical-analysis`
Strain-modulated early stage oxidation of Fe films	`2019yihan-wu-journal-of-a-jap`
Supercritical water anomalies in the vicinity of the Widom line	`2019karalis-scientific-r-supercritical-water`
Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study	`2019han-nat-supercritical-water`
Supporting information: atomistic investigation of C/H/O/N polymer carbonization (ReaxFF vs QM bond energies)	`2019ashraf-venue-paper`
Supporting Information: Development of the ReaxFF Methodology for Electrolyte–Water Systems	`2019mvf3-venue-paper`
Supporting information: Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System	`2019nayir-venue-paper`
Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study	`20190000-0002-1722-5631-x-surface-reactivity`
Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study	`2019hahn-j-phys-chem-surface-reactivity`
The structure–activity relationship of Fe nanoparticles in CO adsorption and dissociation by reactive molecular dynamics simulations	`2019lu-journal-of-c-structure-activity`
Topological Constraint Theory and Rigidity of Glasses (handbook chapter)	`2019sattler-venue-st-century`
Topological control of water reactivity on glass surfaces: evidence of a chemically stable intermediate phase	`2019wilkinson-j-phys-chem-topological-control`
Topological control of water reactivity on glass surfaces: evidence of a chemically stable intermediate phase (proof)	`2019wilkinson-x-topological-control`
Topology of Disordered 3D Graphene Networks	`2019martin-doi-10-1103-topology-disordered`
Toward Ultralight High Strength Structural Materials via Collapsed Carbon Nanotube Bonding	`2019jensen-carbon-journ-toward-ultralight`
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields	`2019furman-j-phys-chem-transforming-accuracy`
Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3	`2019akbarian-physical-che-understanding-influence`
Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3 (publisher proof PDF)	`2019akbarian-venue-rsc-cp`
Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers	`2019zhu-acs-unveiling-carbon`
Visualization of supercritical water pseudo-boiling at Widom line crossover	`2019maxim-nat-visualization-supercritical`
Water-mediated surface diffusion mechanism enables the Cold Sintering Process: A combined computational and experimental study	`2019sengul-venue-water-mediated`
Water-mediated surface diffusion mechanism enabling the Cold Sintering Process (Angew. Chem. proof)	`2019sengul-venue-untitled`
Water-mediated surface diffusion mechanism enabling the Cold Sintering Process: a combined computational and experimental study	`2019sengul-venue-water-x2010`

2018¶

Title	Slug
A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments	`2018lotfi-journal-of-m-comparative-study`
A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments	`2018lotfi-venue-comparative-study`
A first-principles study of stability of surface confined mixed metal oxides with a corundum structure (Fe2O3, Cr2O3, V2O3)	`2018jonayat-venue-rsc-cp`
A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe\(_2\)O\(_3\), Cr\(_2\)O\(_3\), V\(_2\)O\(_3\))	`2018jonayat-physical-che-first-principles-study`
A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses	`2018wang-journal-of-n-new-transferable`
Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene	`2018sangiovanni-physical-che-ab-initio`
Ab initio molecular dynamics simulation of tribochemical reactions involving phosphorus additives at sliding iron interfaces	`2018aimd-venue-paper`
Ablative thermal protection systems: Pyrolysis modeling by scale-bridging molecular dynamics	`2018harpale-carbon-130-2-ablative-thermal`
Accelerated ReaxFF simulations for describing the reactive cross-linking of polymers	`20180000-0002-4740-1296-x-accelerated-reaxff-2`
Accelerated ReaxFF simulations for describing the reactive cross-linking of polymers	`20180000-0002-4740-1296-x-accelerated-reaxff`
Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers	`2018vashisth-j-phys-chem-accelerated-reaxff`
Activity, Selectivity, and Durability of Ruthenium Nanoparticle Catalysts for Ammonia Synthesis by Reactive Molecular Dynamics Simulation: The Size Effect	`2018kim-acs-activity-selectivity`
Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries	`2018haesun-park-chem-mater-0-adiabatic-nonadiabatic`
Anomalously low dielectric constant of confined water	`2018confined-water-diele-venue-science-journals`
Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures	`2018ashraf-venue-paper-2`
Application of ReaxFF-Reactive Molecular Dynamics and Continuum Methods in High-Temperature/Pressure Pyrolysis of Fuel Mixtures	`2018ashraf-venue-paper`
Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems	`2018tao-liang-j-phys-chem-applied-potentials`
Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination	`2018muralikrishna-raju-nanoscale-20-atomistic-continuum`
Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations	`2018morrissey-molecular-si-untitled`
Benchmark of ReaxFF force field for subcritical and supercritical water	`2018hegoi-manzano-the-journal-benchmark-reaxff`
Bending energy of 2D materials: graphene, MoS2 and imogolite	`2020kowalik-venue-bez-tytu`
Boron Nitride Nucleation Mechanism during Chemical Vapor Deposition	`2018mclean-j-phys-chem-boron-nitride`
Carbon structure and resulting graphitizability upon oxygen evolution	`2018abrahamson-carbon-135-2-carbon-structure`
Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction	`2018jonnathan-medina-ram-chem-mater-2-cathodic-corrosion`
Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction	`2018medinaramon-venue-research-2`
Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction	`2018medinaramon-venue-research`
Characterization of mechanical degradation in perfluoropolyether film for its application to anti-fingerprint coatings	`2018kyoungmin-min-acs-characterization-mechanical`
Chemical effects on subcritical fracture in silica from molecular dynamics simulations	`2018jessica-m-rimsza-journal-of-g-chemical-effects`
Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide	`20180000-0002-5137-3961-x-complexity-intercalation`
Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide	`2018overbury-j-am-chem-so-complexity-intercalation`
Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide	`2018steven-h-overbury-j-am-chem-so-complexity-intercalation`
Considerations for Utilizing Sodium Chloride in Epitaxial Molybdenum Disulfide	`2018zhang-acs-considerations-utilizing`
Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: A review	`2018bauchy-computationa-deciphering-atomic`
Defect design of two-dimensional MoS2 structures by using a graphene layer and potato stamp concept	`20180000-0002-5319-0990-x-defect-design`
Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept	`2018yilmaz-j-phys-chem-defect-design`
Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy	`2018patra-acs-defect-dynamics`
Deformation mechanisms of polytetrafluoroethylene at the nano- and microscales	`2018brownell-physical-che-deformation-mechanisms`
Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium	`2018f-j-dom-nguez-guti-r-journal-of-a-deuterium-uptake`
Deuterium uptake and sputtering of simultaneous lithiated, boronized, and oxidized carbon surfaces irradiated by low-energy deuterium (publisher proof)	`2018dominguez-venue-paper`
Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces	`2018lu-j-phys-chem-developing-reaxff`
Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems	`2018micha-ka-ski-j-phys-chem-development-charge-implicit`
Development of a new parameter optimization scheme for a reactive force field (ReaxFF) based on a machine learning approach	`2018development-venue-paper-2`
Development of a new parameter optimization scheme for a reactive force field (ReaxFF) based on a machine learning approach	`2018development-venue-paper`
Development of a reactive force field for the Fe–C interaction to investigate the carburization of iron	`2017lu-physical-che-development-reactive-2`
Development of a ReaxFF reactive force field for interstitial oxygen in germanium and its application to GeO2/Ge interfaces	`20180000-0002-3621-2481-x-development-reaxff`
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)	`2018shin-physical-che-development-reaxff`
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)	`2018shin-venue-rsc-cp`
Development of a ReaxFF reactive force field for NaSiOx/water systems and its application to sodium and proton self-diffusion	`20180000-0002-1722-5631-j-phys-chem-development-reaxff`
Development of a ReaxFF reactive force field for NaSiOx/water systems and its application to sodium and proton self-diffusion	`20180000-0002-1722-5631-x-development-reaxff`
Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion (Supporting Information)	`2018ho-venue-paper`
Diffusion-Controlled Epitaxy of Large Area Coalesced WSe2 Monolayers on Sapphire	`2018xiaotian-zhang-nano-lett-20-diffusion-controlled-epitaxy`
Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions	`2018qian-mao-j-phys-chem-dimerization-polycyclic`
Discovery of descriptors for stable monolayer oxide coatings through machine learning	`2018jonayat-acs-discovery-descriptors`
Do nickel and iron catalyst nanoparticles affect the mechanical strength of carbon nanotubes?	`2018ostadhossein-venue-paper`
Effect of chemical structure on thermo-mechanical properties of epoxy polymers (uncorrected proof)	`2018vashisth-venue-paper`
Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments	`2018vashisth-polymer-158-effect-chemical`
Effects of temperature and mass conservation on the typical chemical sequences of hydrogen oxidation	`2018schuyler-b-nicholson-the-journal-effects-temperature`
Enabling Computational Design of ZIFs Using ReaxFF	`2018yang-j-phys-chem-enabling-computational-2`
Enabling Computational Design of ZIFs Using ReaxFF	`2018yang-j-phys-chem-enabling-computational`
Ethanol oxidation with high water content: a reactive molecular dynamics simulation study	`2018feng-fuel-235-201-ethanol-oxidation`
First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition	`2018ilyn-venue-first-principles-based`
Grafting Functional Groups in Polymeric Binder toward Enhancing Structural Integrity of LixSiO2 Anode during Electrochemical Cycling	`2018min-j-phys-chem-grafting-functional`
Grotthuss versus vehicular transport of hydroxide in anion-exchange membranes: insight from combined reactive and nonreactive molecular simulations	`2018dengpan-dong-j-phys-chem-grotthuss-versus`
Growth of Ni nanoclusters on irradiated graphene: a molecular dynamics study	`2018valencia-physical-che-growth-ni`
Hydrogen dissociation and diffusion near the Si(111)/a-SiO2 interface: Understanding degradation in MOSFETs	`2018sheikholeslam-superlattice-hydrogen-dissociation`
Hydrogenation and defect formation control the strength and ductility of MoS\(_2\) nanosheets: Reactive molecular dynamics simulation	`2018hasanian-extreme-mech-hydrogenation-defect`
Hydrogenation and defect formation control the strength and ductility of MoS\(_2\) nanosheets: Reactive molecular dynamics simulation (publisher proof PDF)	`2018hasanian-venue-paper`
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer	`2018chen-nat-hydroxide-diffuses`
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase	`2018zhang-j-phys-chem-improvement-reaxff`
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase (proof PDF)	`2018zhang-venue-research`
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides	`2018sang-nat-situ-atomistic-2`
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides	`2018sang-nat-situ-atomistic-3`
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides	`2018sang-nat-situ-atomistic`
Insights into the Role of H2O in the Carbonation of CaO Nanoparticle with CO2	`2018nana-wang-j-phys-chem-insights-role`
Insights into the Role of H2O in the Carbonation of CaO Nanoparticle with CO2	`2018wang-j-phys-chem-insights-role`
Investigating structure property relations of poly (p-phenylene terephthalamide) fibers via reactive molecular dynamics simulations	`2018yilmaz-polymer-154-investigating-structure`
Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation	`2018zhang-fuel-234-201-investigation-ethanol`
Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics	`2019kowalik-venue-investigation-behavior`
Investigation on the wetting behavior of 3C-SiC surfaces: theory and modeling	`2018c-ulises-gonzalez-va-j-phys-chem-investigation-wetting`
Isotope effects in water: differences of structure, dynamics, spectrum, and proton transport between heavy and light water from ReaxFF reactive force field simulations	`20180000-0002-5255-7340-j-phys-chem-isotope-effects`
Isotope effects in water: differences of structure, dynamics, spectrum, and proton transport between heavy and light water from ReaxFF reactive force field simulations	`20180000-0002-5255-7340-x-isotope-effects`
Less is more: Sampling chemical space with active learning	`2018smith-j-chem-phys-less-is`
Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux	`2018aussems-carbon-137-2-mechanisms-elementary`
Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear	`2018khajeh-langmuir-201-mechanochemical-association`
Modeling the Polymerization Process for Geopolymer Synthesis through Reactive Molecular Dynamics Simulations	`2018mo-zhang-j-phys-chem-modeling-polymerization`
Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide	`2018verma-nanotechnolo-molecular-dynamics`
Molecular dynamics simulation on the mechanical properties of natural-rubber-graft-rigid-polymer/rigid-polymer systems	`2018wei-physical-che-molecular-dynamics`
Molecular dynamics simulations of perfluoropolyether lubricant degradation in the presence of oxygen, water, and oxide nanoparticles using a ReaxFF reactive force field	`2018lotfi-venue-research`
Molecular Dynamics Simulations of Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water, and Oxide Nanoparticles using a ReaxFF Reactive Force Field	`2018roghayyeh-lotfi-j-phys-chem-molecular-dynamics-2`
Molecular Dynamics Simulations of Perfluoropolyether Lubricant Degradation in the Presence of Oxygen, Water, and Oxide Nanoparticles using a ReaxFF Reactive Force Field	`2018roghayyeh-lotfi-j-phys-chem-molecular-dynamics`
Multiobjective genetic training and uncertainty quantification of reactive force fields	`2018mishra-npj-computat-multiobjective-genetic`
Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations	`2018dengpan-dong-in-this-stud-multiscale-modeling`
Nanoindentation of monolayer Tin+1CnTx MXenes via atomistic simulations: The role of composition and defects on strength	`2018plummer-computationa-nanoindentation-monolayer-2`
Nanoindentation of monolayer Tin+1CnTx MXenes via atomistic simulations: The role of composition and defects on strength	`2018plummer-computationa-nanoindentation-monolayer`
Nanomanufacturing of silicon surface with a single atomic layer precision via mechanochemical reactions	`2018chen-nat-nanomanufacturing-silicon`
Nanoparticle activated and directed assembly of graphene into a nanoscroll	`2018bejagam-carbon-134-2-nanoparticle-activated`
Nanoscale structure and dynamics of water on Pt and Cu surfaces from MD simulations	`2018antony-langmuir-201-nanoscale-structure`
Nuclear quantum effects enter the mainstream	`2018markland-venue-paper`
Operando tribochemical formation of onion-like carbon leads to macroscale superlubricity	`2018berman-nat-operando-tribochemical`
Origin, formation and environmental significance of des-A-arborenes in the sediments of an East African crater lake	`2018bree-organic-geoc-origin-formation`
Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties	`2018aral-physical-che-oxyhydroxide-metallic`
Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes	`2018raju-scientific-r-phase-transitions-2`
Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes	`2018raju-scientific-r-phase-transitions`
Predicting monolayer oxide stability over low-index surfaces of TiO\(_2\) polymorphs using ab initio thermodynamics	`2018jonayat-langmuir-201-predicting-monolayer`
Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory	`2018yang-j-phys-chem-prediction-glass`
Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study	`2018ashraf-fuel-235-201-pyrolysis-binary`
ReacNetGen: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations	`2018zeng-venue-paper`
Reactive dynamics simulation study on the pyrolysis of polymer precursors to generate amorphous silicon oxycarbide structures	`2018hongfei-gao-j-phys-chem-reactive-dynamics`
Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism	`2018hou-physical-che-reactive-force-field`
ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures	`2018mert-y-sengul-the-journal-reaxff-molecular`
ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures	`2018sengul-venue-reaxff-molecular`
ReaxFF Molecular Dynamics Study on the Influence of Temperature on Adsorption, Desorption, and Decomposition at the Acetic Acid/Water/ZnO(1010) Interface Enabling Cold Sintering	`2018sengul-acs-reaxff-molecular`
ReaxFF molecular dynamics study on the influence of temperature on adsorption, desorption, and decomposition at the acetic acid/water/ZnO(101̄0) interface enabling cold sintering	`20180000-0002-5309-0316-x-reaxff-molecular`
ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion	`2018qifan-combustion-a-reaxff-simulations`
Responses of core–shell Al/Al\(_2\)O\(_3\) nanoparticles to heating: ReaxFF molecular dynamics simulations	`2018huadong-zeng-j-phys-chem-responses-core`
Review of force fields and intermolecular potentials used in atomistic computational materials research	`2018judith-a-harrison-applied-phys-review-force`
Role of disordered bipolar complexions on the sulfur embrittlement of nickel general grain boundaries	`2018hu-nat-role-disordered`
Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules	`2018soria-j-phys-chem-si-reaxff`
Spectral mapping of thermal transport across SiC-water interfaces	`2018gonzalez-valle-nat-spectral-mapping`
Structural evolution of titanium dioxide during reduction in high-pressure hydrogen	`2018selcuk-nat-structural-evolution`
Sulfur removal from petroleum coke during high-temperature pyrolysis. Analysis from TG-MS data and ReaxFF simulations	`2018zhong-journal-of-a-sulfur-removal`
Supplemental material: What drives metal surface step-bunching in graphene chemical vapor deposition?	`2018cu-venue-microsoft-word`
Supplementary information: Nanoparticle activated and directed assembly of graphene into a nanoscroll	`2018bejagam-venue-paper`
Supporting Information (ACS PDF export): ReaxFF molecular dynamics study on acetic acid/water/ZnO	`2018sengul-venue-microsoft-word`
Supporting Information: Accelerated ReaxFF simulations for epoxy cross-linking (parameter tables)	`2018vashisth-venue-microsoft-word`
Supporting Information: Boron Nitride Nucleation Mechanism during Chemical Vapour Deposition	`2018page-venue-ben-bnnt`
Supporting Information: Cathodic Corrosion at the Bismuth–Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction	`2018medinaramos-venue-microsoft-word`
Supporting information: First-principles-based reaction kinetics from reactive molecular dynamics (H\(_2\)O\(_2\) decomposition)	`2018hanson-venue-supporting-online`
Supporting Information: Isotope Effects in Water (ReaxFF) — heavy vs light water	`2018zhang-venue-untitled`
Supporting Information: Structural evolution of titanium dioxide during reduction in high-pressure hydrogen	`2018selcuk-venue-paper`
Supporting information: Thermodynamics of alkanethiol self-assembled monolayer assembly on Pd surfaces	`2017kumar-venue-paper`
The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface	`2018jcp-silica-hydrophil-venue-paper`
The quantum mechanics-based polarizable force field for water simulations	`2018saber-naserifar-j-chem-phys-quantum-mechanics-based`
Thermal Transport across SiC–Water Interfaces	`2018gonzalez-valle-acs-thermal-transport-2`
Thermal transport across SiC–water interfaces	`2018gonzalez-valle-acs-thermal-transport`
Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces	`2018kumar-langmuir-201-thermodynamics-alkanethiol`
Total Number of pages:7 (author proof, corrected)	`2018sengul-venue-total-number-2`
Total Number of pages:7 (author proof, uncorrected)	`2018sengul-venue-total-number`
Trajectories of graphitizable anthracene coke and non-graphitizable sucrose char during the earliest stages of annealing by rapid CO\(_2\) laser heating	`2018joseph-p-abrahamson-the-earliest-trajectories-graphitizable`
Understanding combustion of H\(_2\)/O\(_2\) gases inside nanobubbles generated by water electrolysis using reactive molecular dynamics simulations	`2018jain-j-phys-chem-understanding-combustion`
Underwater adhesive using solid-liquid polymer mixes	`2018chipara-materials-to-underwater-adhesive`
Using an environmentally relevant panel of Gram-negative bacteria to assess the toxicity of polyallylamine hydrochloride-wrapped gold nanoparticles	`2018buchman-environmenta-using-environmentally-relevant`
Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations	`2018rismiller-fuel-215-201-water-assisted`
What Drives Metal-Surface Step Bunching in Graphene Chemical Vapor Deposition?	`2018yi-doi-10-1103-what-drives`

2017¶

Title	Slug
A conundrum for density functional theory	`2017science-venue-science-magazine`
A reactive force field molecular dynamics simulation of nickel oxidation in supercritical water	`2017ai-the-journal-reactive-force-2`
A reactive force field molecular dynamics simulation of nickel oxidation in supercritical water	`2017ai-the-journal-reactive-force`
A ReaXFF carbon potential for radiation damage studies	`2017smith-nuclear-inst-reaxff-carbon`
A review on mechanics and mechanical properties of 2D materials—Graphene and beyond	`2017akinwande-extreme-mech-review-mechanics`
Advancements in the Synthesis of Building Block Materials: Experimental Evidence and Modeled Interpretations of the Effect of Na and K on Imogolite Synthesis	`2017arancibia-venue-jp6b12155`
An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics	`2017matthew-w-thompson-we-report-a-atomistic-carbide-derived-2`
An atomistic carbide-derived carbon model generated using ReaxFF-based quenched molecular dynamics	`2017matthew-w-thompson-we-report-a-atomistic-carbide-derived`
Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations	`2017ponce-venue-jp7b04190`
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost	`2017smith-chemical-sci-ani-1-extensible`
Atomic Defects and Edge Structure in Single-layer Ti₃C₂Tₓ MXene	`2017alhabeb-microsc-micr-atomic-defects`
Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes	`2017khalilov-carbon-118-2-atomic-scale-mechanisms`
Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations	`2017liu-venue-research`
Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations (galley PDF)	`2017liu-venue-proof-2-pdf`
Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations	`2017wen-computationa-atomistic-mechanisms`
Atomistic Simulation Derived Insight on the Irreversible Structural Changes of Si Electrode during Fast and Slow Delithiation	`2017kwang-jin-kim-nano-lett-20-atomistic-simulation`
Atomistic simulations of graphite etching at realistic time scales	`2017aussems-chemical-sci-atomistic-simulations`
cemff: A force field database for cementitious materials including validations, applications and opportunities	`2017mishra-cement-and-c-cemff-force`
CEMFF: A force field database for cementitious materials including validations, applications and opportunities	`2017mishra-venue-paper`
Chemical composition and formation mechanisms in the cathode-electrolyte interface layer of lithium manganese oxide batteries from reactive force field (ReaxFF) based molecular dynamics	`2017reddivari-venue-fep-17032-rs`
Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields	`2017bai-chemical-sci-chemistry-semi-classical`
Computational Study of Low Interlayer Friction in Ti_{n+1}C_n (n = 1, 2, and 3) MXene	`2017difan-venue-research`
Computational Study of Low Interlayer Friction in Ti_{n+1}C_n (n = 1, 2, and 3) MXene	`2017difan-zhang-acs-computational-study`
Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces	`2017hong-venue-nl-2017-01727n`
Current density effects on the microstructure of zirconium thin films	`2017islam-scripta-mate-current-density`
Density functional theory is straying from the path toward the exact functional	`2017medvedev-venue-science-journals`
Development of a reactive force field for the Fe–C interaction to investigate the carburization of iron	`2017lu-physical-che-development-reactive`
Development of a ReaxFF force field for Cu/S/C/H and reactive MD simulations of methyl thiolate decomposition on Cu(100)	`2017jejoon-yeon-j-phys-chem-development-reaxff`
Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu(100)	`2017yeon-venue-research`
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene	`2017xiao-venue-research`
Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene (workflow PDF)	`2017reaxff-venue-paper`
Development of the ReaxFF Reactive Force-Field Description of Gold Oxides	`2017shuttleworth-j-phys-chem-development-reaxff`
Dislocation assisted crack healing in h-BN nanosheets	`2017kumar-physical-che-dislocation-assisted`
Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons	`2017mao-venue-dynamics-kinetics`
Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons	`2018mao-venue-paper`
Effect of surface termination on ion intercalation selectivity of bilayer Ti₃C₂T₂ (T = F, O and OH) MXene	`2017berdiyorov-applied-surf-effect-surface`
Electrocatalysis of Lithium Polysulfides: Current Collectors as Electrodes in Li/S Battery Configuration	`2017babu-venue-mergedfile`
Enhanced mass transfer in the step-edge-induced oxidation on Cu(100)	`2017zhu-venue-jp6b13055`
Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study	`2017tan-scientific-r-enhancing-oxidation`
Enthalpy Landscape Dictates the Irradiation-Induced Disordering of Quartz	`2017anoop-venue-untitled`
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface	`2017tavazza-venue-untitled`
Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics	`2017ashraf-venue-research`
Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics	`2017chowdhury-venue-jp6b12429`
Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study	`2017mao-carbon-121-2-formation-incipient-2`
Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study	`2017mao-carbon-121-2-formation-incipient`
From cellulose to kerogen: molecular simulation of a geological process	`2017atmani-chemical-sci-cellulose-kerogen`
Genome Organization Drives Chromosome Fragility	`2017canela-cell-170-201-genome-organization`
Growth of stable surface oxides on Pt(111) at near-ambient pressures	`2017fantauzzi-venue-untitled-2`
Growth of stable surface oxides on Pt(111) at near-ambient pressures	`2017fantauzzi-venue-untitled`
Heterogeneous pyrolysis: a route for epitaxial growth of hBN atomic layers on copper using separate boron and nitrogen precursors	`2017gene-siegel-nano-lett-20-nl6b05409`
Ignition in an Atomistic Model of Hydrogen Oxidation	`2017mohammad-alaghemandi-j-phys-chem-jp7b00249`
Influence of metal ion intercalation on the vibrational dynamics of water confined between MXene layers	`2017osti-venue-paper-2`
Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers	`2017osti-venue-paper`
Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation	`2017mao-proceedings-investigation-methane`
Investigation of N transfer during coal pyrolysis and combustion by using ReaxFF molecular dynamics	`2017fa-venue-acam`
Investigation on pyrolysis mechanism of Shenfu coal based on ReaxFF force field	`2017fa-venue-acam-2`
Irradiation- vs. vitrification-induced disordering: The case of α-quartz and glassy silica	`2017anoop-venue-paper-2`
Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization	`2017anoop-venue-paper`
Kinetics of Silane Decomposition in High-Pressure Confined Chemical Vapor Deposition of Hydrogenated Amorphous Silicon	`2017motevalian-venue-research`
Li-Ion Localization and Energetics as a Function of Anode Structure	`2017mcnutt-venue-am-2016-137489`
Liquid Adsorption of Organic Compounds on Hematite α-Fe2O3 Using ReaxFF	`2017chung-lim-chia-langmuir-201-liquid-adsorption`
Mechanochemistry at Solid Surfaces: Polymerization of Adsorbed Molecules by Mechanical Shear at Tribological Interfaces	`2017yeon-venue-am6b14159`
Metal Ion Modeling Using Classical Mechanics	`2017li-chem-rev-201-cr6b00440`
Metal Ion Modeling Using Classical Mechanics	`2017li-venue-cr-2016-00440p`
Modeling and in situ probing of surface reactions in atomic layer deposition	`2017yuanxia-zheng-acs-am7b01618`
Modeling and in situ probing of surface reactions in atomic layer deposition	`2017zheng-venue-research-2`
Modeling and in situ probing of surface reactions in atomic layer deposition	`2017zheng-venue-research`
Modeling of glycidoxypropyltrimethoxy silane compositions using molecular dynamics simulations	`2017chowdhury-computationa-modeling-glycidoxypropyltrimethoxy`
Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid–Solid Interface	`2017hwall-min-langmuir-201-modified-random`
Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid–Solid Interface	`2017min-venue-research`
Molecular dynamics approach for crystal structures of methane A and B	`2017carbrero-venue-paper`
Molecular dynamics simulations of flame propagation along a monopropellant PETN coupled with multi-walled carbon nanotubes	`2017s-jain-journal-of-a-molecular-dynamics`
Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment	`2017fan-downloaded-f-s0884291417004009`
Molecular modeling of the microstructure evolution during carbon fiber processing	`2024molecular-venue-paper`
Multiparameter and Parallel Optimization of ReaxFF Reactive Force Field for Modeling the Atomic Layer Deposition of Copper	`2017xiao-hu-j-phys-chem-multiparameter-parallel`
Observation of deflagration wave in energetic materials using reactive molecular dynamics	`2017joshi-combustion-a-observation-deflagration`
Ordered and Atomically Perfect Fragmentation of Layered Transition Metal Dichalcogenides via Mechanical Instabilities	`2017ming-chen-acs-ordered-atomically`
Pulse laser induced graphite-to-diamond phase transition: the role of quantum electronic stress	`2017pulse-venue-paper`
Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics	`2017fa-venue-acam-3`
Pyrolysis stage evolutions and reaction mechanisms of coal and lignin revealed by ReaxFF MD	`2017fa-venue-acam-4`
Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles	`2017cunha-carbon-127-2-raman-spectroscopy`
Raman spectroscopy revealing noble gas adsorption on single-walled carbon nanotube bundles	`2017cunha-venue-paper`
Reaction pathways in atomistic models of thin film growth	`2017lloyd-venue-paper`
Reactive molecular dynamics simulation of kerogen thermal maturation and cross-linking pathways	`2017gorakh-pawar-energy-fuels-reactive-molecular`
Reactive molecular simulation of the damage mitigation efficacy of POSS-, graphene-, and carbon nanotube-loaded polyimide coatings exposed to atomic oxygen bombardment	`2017farzin-rahmani-acs-am7b02032`
ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions	`2017ashraf-physical-che-reaxff-based`
ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions	`2017chowdhury-venue-rsc-cp`
ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS₂)	`2017ostadhossein-venue-research`
ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS₂) — galley PDF	`2017ostadhossein-venue-research-2`
Revealing the Effect of Irradiation on Cement Hydrates: Evidence of a Topological Self-Organization	`2017n-m-anoop-krishnan-acs-revealing-effect`
Role of Interfaces in Elasticity and Failure of Clay-Organic Nanocomposites: Toughening upon Interface Weakening?	`2017gy-rgy-hantal-langmuir-201-role-interfaces`
Role of Surface Chemistry in Grain Adhesion and Dissipation during Collisions of Silica Nanograins	`2017quadery-the-astrophy-role-surface`
Second-generation ReaxFF water force field: improvements in the description of water density and OH-anion diffusion	`2017zhang-venue-research`
Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field	`2017kang-seop-yun-j-phys-chem-simulation-protocol`
Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS₂	`2017mortavazi-venue-paper`
Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS₂	`2017mortazavi-applied-mate-strong-thermal`
Structural prediction of graphitization and porosity in carbide-derived carbons	`2017tomas-carbon-119-2-structural-prediction`
Supporting information (part I): BGF structures and energies for MoS₂ ReaxFF training (Ostadhossein et al.)	`2017ostadhossein-venue-microsoft-word`
Supporting information (part II): ReaxFF optimization tables for two-dimensional MoS₂	`2017ostadhossein-venue-microsoft-word-2`
Supporting information (part III): ReaxFF training-set weights and geometries (trainset.in style)	`2017ostadhossein-venue-microsoft-word-3`
Supporting Information: Computational Synthesis of MoS2 Layers by RMD (Hong et al., Nano Letters 2017)	`2017hong-venue-microsoft-word`
Supporting information: Second-generation ReaxFF water force field (parameters and citation notes)	`2017zhang-venue-microsoft-word`
Supporting Information: Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on Silicon-Based Anodes (ReaxFF)	`2017admin-venue-microsoft-word`
Surface Orientation and Temperature Effects on the Interaction of Silicon with Water (galley PDF)	`2017wen-venue-research`
Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field	`2017wen-venue-jp6b11310`
The effect of STW defects on the mechanical properties and fracture toughness of pristine and hydrogenated graphene	`2017verma-physical-che-effect-stw`
The role of emerging grain boundary at iron surface, temperature and hydrogen on metal dusting initiation	`2017bentria-acta-materia-role-emerging`
Thermal conductivity of vitreous silica from molecular dynamics simulations: The effects of force field, heat flux and system size	`2017ye-tian-1-the-journal-thermal-conductivity`
Thermal decomposition of HFO-1234yf through ReaxFF molecular dynamics simulation	`2017cao-applied-ther-thermal-decomposition`
Thermal stability of organic monolayers grafted to Si(111): insights from ReaxFF reactive molecular dynamics simulations	`2017federico-a-soria-acs-thermal-stability`
Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations	`2017patrito-venue-research`
Topological Control on the Structural Relaxation of Atomic Networks under Stress	`2017prl-venue-untitled`
Transition metal dichalcogenide atomic layers for lithium polysulfide electrocatalysis	`2016376-377-000-venue-mergedfile`
Unraveling the plasma-material interface with real time diagnosis of dynamic boron conditioning in extreme tokamak plasmas	`2017dom-nguez-guti-rrez-nuclear-fusi-unraveling-plasma-material`
Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction	`2017zhang-carbon-115-2-weakening-effect`
Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction	`2017zhang-venue-paper`

2016¶

Title	Slug
A dissolution-precipitation mechanism is at the origin of concrete creep in moist environments	`2016pignatelli-venue-dissolution-precipitation-mechanism`
A reactive force field study on the interaction of lubricant with diamond-like carbon structures	`2016lotfi-venue-research`
A reactive force field study on the interaction of lubricant with diamond-like carbon structures	`2016roghayyeh-lotfi-j-phys-chem-jp6b09729`
A ReaxFF force field for sodium intrusion in graphitic cathodes	`2016hjerten-xe6-physical-che-reaxff-force`
Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of lithium ion batteries: ReaxFF reactive force field modeling	`2016ostadhossein-venue-jp-2015-119086`
Atomic insight into the lithium storage and diffusion mechanism of SiO2/Al2O3 electrodes of lithium ion batteries: ReaxFF reactive force field modeling	`2016ostadhossein-venue-research`
Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment	`2016jialin-venue-paper`
Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field	`2016wen-applied-surf-atomic-insight-2`
Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field	`2016wen-applied-surf-atomic-insight`
Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical Monte Carlo/reactive molecular dynamics	`2016gai-venue-research`
Atomistic-scale analysis of carbon coating and its effect on the oxidation of aluminum nanoparticles by ReaxFF molecular dynamics simulations	`2016hong-venue-jp6b00786`
Atomistic-scale analysis of carbon coating and its effect on the oxidation of aluminum nanoparticles by ReaxFF molecular dynamics simulations	`2016hong-venue-research-2`
Atomistic-scale analysis of carbon coating and its effect on the oxidation of aluminum nanoparticles by ReaxFF molecular dynamics simulations	`2016hong-venue-research`
Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation	`2016yoon-venue-nn6b03036`
Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation	`2016yoon-venue-paper`
Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation	`2016yoon-venue-research-2`
Atomistic-scale simulations of defect formation in graphene under noble gas ion irradiation	`2016yoon-venue-research`
Carbon-based tribofilms from lubricating oils	`2016erdemir-nat-carbon-based-tribofilms`
Carbonization with misfusion: Fundamental limits of carbon fiber strength revisited	`2016gupta-venue-paper`
Categorical prototyping: incorporating molecular mechanisms into 3D printing	`2015brommer-nanotechnolo-categorical-prototyping`
Competitive Adsorption of Acetic Acid and Water on Kaolinite	`2016valerie-j-alstadt-j-phys-chem-jp6b06968`
Controlled 3D carbon nanotube structures by plasma welding	`2016ozden-venue-controlled-carbon`
Corpus note: charge density waves / vdW (PDF text mismatch)	`20162016-venue-science-journals`
Development of a ReaxFF reactive force field for the Pt–Ni alloy catalyst	`2016shin-venue-jp6b06770`
Development of the ReaxFF CBN reactive force field for the improved design of liquid CBN hydrogen storage materials	`2015pai-physical-che-development-reaxffcbn`
Development, applications and challenges of ReaxFF reactive force field in molecular simulations	`2016reaxff-venue-fce-15034-hy`
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations	`2016bal-2016-chemsci-doi-venue-direct-observation`
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations	`2016bal-chemical-sci-direct-observation`
Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study	`2016cao-venue-early-stage`
Effect of metal ion intercalation on the structure of MXene and water dynamics on its internal surfaces	`2016osti-venue-am6b01490`
Effect of metal ion intercalation on the structure of MXene and water dynamics on its internal surfaces (Just Accepted PDF)	`2016osti-venue-paper`
Effect of metal ion intercalation on the structure of MXene and water dynamics on its internal surfaces (proof PDF)	`2016osti-venue-research`
Effect of surface chemistry on water interaction with Cu(111)	`2016andrew-c-antony-langmuir-201-la6b01974`
Effects of different hydrogenation regimes on mechanical properties of h-BN: A reactive force field study	`2016rajesh-kumar-j-phys-chem-jp6b05812`
Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations	`2016aral-venue-effects-oxidation`
Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF)	`2016yeon-venue-la5b04062-2`
Effects of water on tribochemical wear of silicon oxide interface: Molecular dynamics study with reactive force field (ReaxFF)	`2016yeon-venue-la5b04062`
Effects of water on tribochemical wear of silicon oxide interface: Molecular dynamics study with reactive force field (ReaxFF)	`2016yeon-venue-research`
eReaxFF: a pseudoclassical treatment of explicit electrons within reactive force field simulations	`2016islam-venue-ct6b00432`
eReaxFF: A pseudoclassical treatment of explicit electrons within reactive force field simulations	`2016islam-venue-research`
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web interface	`2016choudhary-venue-untitled`
Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties	`2016rassoulinejad-mousav-venue-evaluation-copper`
Exploring the interface between single-walled carbon nanotubes and epoxy resin	`2016tsafack-carbon-105-2-exploring-interface`
Graphitization of amorphous carbons: A comparative study of interatomic potentials	`2016tomas-carbon-109-2-graphitization-amorphous`
Hydrogen Storage in Palladium Hollow Nanoparticles	`2016valencia-venue-paper`
Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study	`2015islam-physical-che-interactions-hydrogen`
Interface-induced renormalization of electrolyte energy levels in magnesium batteries	`2016kumar-j-phys-chem-jz6b00091`
Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study	`2016min-polymer-98-2-interfacial-adhesion-2`
Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study	`2016min-polymer-98-2-interfacial-adhesion`
Interfacial Li-ion localization in hierarchical carbon anodes	`2016mcnutt-carbon-111-2-interfacial-li-ion`
Investigating structure–property relations of poly(p-phenylene terephthalamide) fibers via reactive molecular dynamics	`2016dyilmaz-venue-paper`
Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2	`2016shang-venue-nl-2016-02443v`
Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution	`2016cui-physical-che-lithium-ion`
Mechanical and structural properties of graphene-like carbon nitride sheets	`2016sousa-rsc-advances-mechanical-structural`
Mechanical properties of borophene films: a reactive molecular dynamics investigation	`2016le-nanotechnolo-mechanical-properties-2`
Mechanical properties of borophene films: a reactive molecular dynamics investigation	`2016le-nanotechnolo-mechanical-properties`
Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation	`2016mortazavi-physical-che-mechanical-response`
Metal-nanotube composites as radiation resistant materials	`2016gonzalez-venue-metal-nanotube-composites`
Metal-nanotube composites as radiation resistant materials	`2016kiwi-venue-paper`
Methane Activation at the Pd/CeO2 Interface	`2016senftle-venue-cs6b02447`
Modeling molecular interactions in water: from pairwise to many-body potential energy functions	`2016chemrev-venue-cr5b00644`
Molecular dynamics simulation of layered graphene clusters formation from polyimides under extreme conditions	`2016dong-carbon-104-2-molecular-dynamic`
Molecular dynamics simulations for plasma-surface interactions	`2016neyts-venue-molecular-dynamics`
Molecular dynamics simulations of nanoporous organosilicate glasses using reactive force field (ReaxFF)	`2015rimsza-journal-of-n-molecular-dynamics`
N-doped graphene: Polarization effects and structural properties	`2016peeters-venue-paper`
Nanocarbon synthesis by high-temperature oxidation of nanoparticles	`2016nomura-srep-2016-do-nanocarbon-synthesis`
Neural network and ReaxFF comparison for Au properties	`2016boes-venue-neural-network`
New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations	`2016fleming-venue-paper`
Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges	`2016ceriotti-venue-cr5b00674`
Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach	`2016xin-li-j-chem-theor-ct6b00283`
Origins of concentration gradients for diffusiophoresis	`2016velegol-soft-matter-origins-concentration`
Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations	`2016amiri-venue-oxidation-nickel-2`
Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations	`2016amiri-venue-oxidation-nickel`
Plasma-graphene interaction and its effects on nanoscale patterning	`2016harpale-venue-paper`
Publisher proof fragment — ACS Applied Materials & Interfaces TOC graphic (non-article PDF)	`2016page-venue-paper`
Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage	`2016pathak-physical-che-reactive-force`
Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation	`2016tainter-venue-jp5b09511`
Reactive molecular dynamics simulations of sodium silicate glasses — toward an improved understanding of the structure	`2016bauchy-venue-reactive-molecular`
Reactive Potentials for Advanced Atomistic Simulations	`2016tao-liang-annu-rev-mat-reactive-potentials`
ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy	`2016yeon-venue-jp5b09784`
REAXFF reactive force field for disulfide mechanochemistry, fitted to multireference ab initio data	`2016muller-venue-ct6b00461`
ReaxFF+ — a new reactive force field method for ionic systems and its application to the hydrolysis of aluminosilicates	`2016bohm-venue-paper`
Reductive decomposition reactions of ethylene carbonate by explicit electron transfer from lithium: an eReaxFF molecular dynamics study	`2016islam-venue-jp6b08688`
Reductive decomposition reactions of ethylene carbonate by explicit electron transfer from lithium: an eReaxFF molecular dynamics study	`2016islam-venue-research-2`
Reductive decomposition reactions of ethylene carbonate by explicit electron transfer from lithium: an eReaxFF molecular dynamics study	`2016islam-venue-research-3`
Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics	`2016yu-journal-of-n-revisiting-silica`
Salt concentration effects on mechanical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations	`2016verners-electrochimi-salt-concentration`
Self-generated concentration and modulus gradient coating design to protect Si nanowire electrodes during lithiation	`2016kim-venue-rsc-cp`
Simple molecular reactive force field for metal–organic synthesis	`2016jovana-andrejevic-j-chem-theor-ct5b00918`
Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics	`2016susanna-monti-j-phys-chem-jz5b02769`
Study of ice cluster impacts on amorphous silica using the ReaxFF reactive force field molecular dynamics simulation method	`2016rahnamoun-venue-study-ice-2`
Study of ice cluster impacts on amorphous silica using the ReaxFF reactive force field molecular dynamics simulation method	`2016rahnamoun-venue-study-ice`
Supplementary information: Carbon-based tribofilms from friction- and pressure-induced synthesis (Nature 2016)	`2016ramirez-gonzalez-venue-paper`
Supporting Information: Carbonization with misfusion (Advanced Materials, 2016)	`2016gupta-venue-paper-2`
Supporting information: Effect of metal ion intercalation on the structure of MXene and water dynamics on its internal surfaces	`2016osti-venue-microsoft-word`
Supporting Information: Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides (MoS2)	`2016shang-venue-paper`
Supporting information: QM/experimental vs ReaxFF comparison for CHO-2016 combustion force field training	`2016shantonu-venue-microsoft-word`
Supporting Information: Quantum Mechanics Calculations for Parametrizing PNA–Gold (related JCTC work)	`2016susanna-venue-paper`
Supporting information: ReaxFF short-range repulsion training for noble gas ion irradiation of graphene	`2016yoon-venue-microsoft-word`
Supporting Information: Simulation of Gold Functionalization with Cysteine (J. Phys. Chem. Lett.)	`2016susanna-venue-paper-2`
The FAIR Guiding Principles for scientific data management and stewardship	`2016fair-venue-untitled`
The ReaxFF reactive force-field: development, applications and future directions	`2016senftle-npj-computat-reaxff-reactive`
The ReaxFF reactive force-field: development, applications, and future directions	`2016npjcompumats201511-venue-untitled`
Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction	`2016correction-venue-ultrafine-jagged`
Water interactions with nanoporous silica: Comparison of ReaxFF and ab initio based molecular dynamics simulations	`2016rimsza-venue-jp6b07939`
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio Molecular Dynamics Simulations	`2016rimsza-venue-research`

2015¶

Title	Slug
Advances in atomic-scale tribological mechanisms of solid interfaces	`2015nian-nat-advances-atomic-scale`
AIREBO-M: A reactive model for hydrocarbons at extreme pressures	`2015o-connor-venue-airebo-m-reactive`
Aqueous proton transfer across single-layer graphene	`2015achtyl-nat-aqueous-proton`
Aqueous proton transfer across single-layer graphene	`2015achtyl-venue-untitled`
Atom vacancies on a carbon nanotube: to what extent can we simulate their effects?	`2015kroes-venue-ct5b00292`
Atom vacancies on a carbon nanotube: to what extent can we simulate their effects?	`2015kroes-venue-research`
Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells	`2015onofrio-nat-atomic-origin`
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors	`2015bogaerts-nat-atomic-scale`
Atomic structure of graphene subnanometer pores	`2015robertson-et-al-2015-venue-acs-nn`
Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field	`2015verlackt-new-journal-atomic-scale-insight`
Atomistic investigation of ablation of amorphous polystyrene under femtosecond laser pulse	`2015dbm-venue-microsoft-word`
Atomistic Observation of the Lithiation and Delithiation Behaviors of Silicon Nanowires Using Reactive Molecular Dynamics Simulations	`2015han-venue-atomistic-observation`
Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility	`2015an-venue-untitled-2`
Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility	`2015an-venue-untitled`
Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations	`2015lin-nat-atomistic-understandings`
Atomistic-scale simulations of the chemomechanical behavior of graphene under nanoprojectile impact	`2015yoon-carbon-99-20-atomistic-scale-simulations`
Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations	`2015leonhard-venue-ct5b00201`
Bombarding Graphene with Oxygen Ions: Combining Effects of Incident Angle and Ion Energy To Control Defect Generation	`2015bai-venue-research`
Buckybomb: reactive molecular dynamics simulation	`2014reaxff-venue-paper`
Burning Graphene Layer-by-Layer	`2015ermakov-srep-2015-do-burning-graphene`
Comparative molecular dynamics study of fcc-Al hydrogen embrittlement	`2015verners-corrosion-sc-comparative-molecular-2`
Comparative molecular dynamics study of fcc-Al hydrogen embrittlement	`2015verners-corrosion-sc-comparative-molecular`
Comparative molecular dynamics study of fcc-Al hydrogen embrittlement (author proof)	`2015verners-corrosion-sc-comparative-molecular-3`
Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO	`2015lloyd-surface-scie-development-reaxff`
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene	`2015srinivasan-venue-jp-2014-10274e`
Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene	`2015srinivasan-venue-research`
Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst	`2015shin-venue-research`
Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr₂O₃ Catalyst	`2015shin-venue-research-2`
Development of a ReaxFF reactive force field for Si/Ge/H systems (uncorrected proof PDF)	`2015psofogiannakis-venue-paper`
Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces	`2015psofogiannakis-surface-scie-development-reaxff`
Development, applications and challenges of ReaxFF reactive force field in molecular simulations	`2015han-venue-paper`
Efficient Global Optimization of Reactive Force-Field Parameters	`2015dittner-venue-efficient-global`
Efficient global optimization of reactive force-field parameters (ogolem / serial ReaxFF preprint)	`2015ogo-venue-paper`
Electrocatalytic Polysulfide Traps for Controlling Redox Shuttle Process of Li-S Batteries	`2015376-377-000-venue-mergedfile`
Electronic Origin of Doping-Induced Enhancements of Reactivity: Case Study of Tricalcium Silicate	`2015huang-venue-jp5b08286`
Electronic Supporting Information: Development of the ReaxFFCBN Reactive Force Field for Liquid CBN Hydrogen Storage Materials	`2015han-venue-supporting-information`
Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation	`2015cano-marquez-srep-2015-do-enhanced-mechanical`
Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iβ	`2015dri-computationa-evaluation-reactive`
Graphene healing mechanisms: A theoretical investigation	`2015botari-carbon-99-20-graphene-healing`
High damage tolerance of electrochemically lithiated silicon	`2015wang-nat-high-damage`
Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations	`2015wang-venue-jp5b05257`
Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species: a reactive molecular dynamics study	`2015ppap-venue-inactivation-endotoxic`
Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations	`2015hegoi-manzano-acs-am5b02505`
Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation	`2015bhoi-rsc-advances-insights-combustion`
Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation	`2015dumpala-venue-paper`
Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field	`2015akimov-chem-rev-201-large-scale-computations`
Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics	`2014ong-venue-research`
Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics	`2015ong-venue-jp508184f`
Mechanical failure mechanisms of hydrated products of tricalcium aluminate: A reactive molecular dynamics study	`2015hajilar-jmade-90-201-mechanical-failure`
Mechanical properties and defect sensitivity of diamond nanothreads	`2015mechanical-venue-research`
Mechanical properties and defect sensitivity of diamond nanothreads	`2015roman-venue-nl5041012`
Mechanical properties of stanene under uniaxial and biaxial loading: a molecular dynamics study	`2015islam-venue-paper`
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds	`2015bal-2015-jctc-venue-ct5b00597`
Modeling failure mechanisms of poly(p-phenylene terephthalamide) fiber using reactive potentials	`2015y-lmaz-computationa-modeling-failure`
Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube	`2015zhu-physics-lett-molecular-dynamic`
Molecular Dynamics Derived Gas-Surface Models for Use in Direct Simulation Monte Carlo	`2015accommodation-venue-paper`
Molecular dynamics investigation of the effects of tip–substrate interactions during nanoindentation	`2015tavazza-venue-research-2`
Molecular dynamics investigation of the effects of tip–substrate interactions during nanoindentation	`2015tavazza-venue-research`
Molecular dynamics simulations of the oxidation of aluminum nanoparticles using the ReaxFF reactive force field	`2015hong-venue-research`
Molecular dynamics simulations of the oxidation of aluminum nanoparticles using the ReaxFF reactive force field (ACS proof PDF)	`2015hong-venue-research-2`
Molecular Dynamics Study of Alkylsilane Monolayers on Realistic Amorphous Silica Surfaces	`2015black-venue-la5049858`
Molecular modeling of the effects of ⁴⁰Ar recoil in illite particles on their K–Ar isotope dating	`2015szczerba-geochimica-e-molecular-modeling`
Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers: ReaxFF model uncovers origins of graphite alignment	`2017kowalik-venue-bez-tytu`
Nature Communications author query form (NCOMMS-14-18044)	`2015achtyl-venue-untitled-2`
Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures	`2015aktulga-venue-paper`
Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C-H-N-O Energetic Materials	`2015betsy-m-rice-j-chem-theor-parameterizing-complex`
Reactive force field study of Li/C systems for electrical energy storage	`2015raju-venue-ct-2014-01027v`
Reactive force field study of Li/C systems for electrical energy storage	`2015raju-venue-research`
Reactive force fields made simple	`2015hartke-physical-che-reactive-force`
Reactive modeling of the initial stages of alkoxysilane polycondensation: effects of precursor molecule structure and solution composition	`2015deetz-soft-matter-reactive-modeling`
Reactive Molecular Dynamics Simulations on the Disintegration of PVDF, FP-POSS, and Their Composite during Atomic Oxygen Impact	`2015zeng-venue-jp5b03783`
Reactive simulations-based model for the chemistry behind condensed phase ignition in RDX crystals from hot spots	`2015joshi-venue-paper`
ReaxFF force-field for ceria bulk, surfaces, and nanoparticles	`2015broqvist-venue-jp5b01597`
ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy	`2015yeon-venue-research`
ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion	`2015weismiller-modelling-an-reaxff-molecular`
ReaxFF parameter tables: alumina / epoxy (N–Al) (Valega & Thijsse; supporting parameter file)	`2014m-ffield-valega-thijsse-2014-pdf`
ReaxFF Reactive Molecular Dynamics Simulation of Functionalized Poly(phenylene oxide) Anion Exchange Membrane	`2015zhang-venue-jp5b07271`
ReaxFF reactive molecular dynamics simulation of functionalized poly(phenylene oxide) anion exchange membranes	`2015zhang-venue-research`
ReaxFF reactive molecular dynamics simulation of the hydration of Cu-SSZ-13 zeolite and the formation of Cu dimers	`2015psofogiannakis-venue-jp5b00699`
Revealing graphene oxide toxicity mechanisms: a reactive molecular dynamics study	`2015golkaram-materials-di-revealing-graphene`
Revealing graphene oxide toxicity mechanisms: a reactive molecular dynamics study	`2016golkaram-materials-di-revealing-graphene`
Role of Site Stability in Methane Activation on Pd_xCe_{1−x}O_δ Surfaces	`2015senftle-venue-research`
Role of Site Stability in Methane Activation on PdxCe1−xOδ Surfaces	`2015senftle-venue-cs5b00741`
Simulation of the elastic and ultimate tensile properties of diamond, graphene, carbon nanotubes, and amorphous carbon using a revised ReaxFF parametrization	`2015jensen-venue-jp5b05889`
Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF	`2015ostadhossein-physical-che-stress-effects`
Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF (reduced PDF duplicate)	`2015ostadhossein-physical-che-stress-effects-2`
Study of Metal/Epoxy Interfaces between Epoxy Precursors and Metal Surfaces Using a Newly Developed Reactive Force Field for Alumina–Amine Adhesion	`2015valega-venue-jp5105328`
Study of thermal conductivity of ice clusters after impact deposition on silica surfaces using the ReaxFF reactive force field	`2015rahnamoun-physical-che-study-thermal`
Supporting information — Fe/Cr/O/S ReaxFF; butane oxidation on Cr₂O₃ and pyrite-modified Cr₂O₃	`2015shin-venue-microsoft-word`
Supporting information — ReaxFF parameters for functionalized PPO anion exchange membranes	`2015zhang-venue-microsoft-word`
Supporting information: effects of water on tribochemical wear of silicon oxide interfaces (ReaxFF MD study)	`2015kim-venue-paper`
Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111)	`2015fantauzzi-venue-surface-buckling`
The antisymmetry of distortions	`2015vanleeuwen-nat-antisymmetry-distortions`
The Effect of Time Step, Thermostat, and Strain Rate on ReaxFF Simulations of Mechanical Failure in Diamond, Graphene, and Carbon Nanotube	`2015jensen-venue-effect-time`
Tribochemical mechanism of amorphous silica asperities in aqueous environment: a reactive molecular dynamics study	`2015yue-venue-la5042663`
Tunable mechanical and thermal properties of one-dimensional carbyne chain: phase transition and microscopic dynamics	`2015liu-venue-jp5b08026`
Ultra-fast Chemistry Under Non-equilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale	`2015cherukara-venue-paper`
Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale	`2015wood-venue-jp5b05362`
Water desalination using nanoporous single-layer graphene	`2015surwade-nat-water-desalination`
α-Al2O3 nanoslab fracture and fatigue behavior	`2015verners-computationa-al2o3-nanoslab`
α-Al₂O₃ nanoslab fracture and fatigue (Elsevier proof / author query)	`2015verners-venue-paper`

2014¶

Title	Slug
A reactive molecular dynamics study on the anisotropic sensitivity in single crystal α-HMX	`2014tingting-venue-paper`
A ReaxFF investigation of hydride formation in palladium nanoclusters (ACS author proof PDF)	`2014senftle-venue-research`
A ReaxFF investigation of hydride formation in palladium nanoclusters via Monte Carlo and molecular dynamics simulations	`2014senftle-venue-jp411015a`
A shear localization mechanism for lubricity of amorphous carbon materials	`2013dlc-venue-untitled`
Acta Materialia author proof (registered corpus PDF; article text not in extract)	`2014zou-venue-paper`
Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion	`2014cheng-venue-ja5037258`
An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method	`2014meam-venue-rsc-cp`
Aqueous proton transfer across single layer graphene	`2014geiger-venue-paper`
Atomic-scale modelling of elastic and failure properties of clays	`2014hantal-molecular-ph-atomic-scale-modelling`
Atomistic investigation of lithiation behaviors in silicon nanowires: reactive molecular dynamics simulation (IMLB 2014 abstract)	`2014lisi-venue-abstract-atomistic`
Atomistic simulation and virtual diffraction characterization of stable and metastable alumina surfaces	`2014sxc033-venue-microsoft-word`
Binding and diffusion of lithium in graphite: quantum Monte Carlo benchmarks and validation of van der Waals density functional methods	`2014ganesh-venue-binding-diffusion`
Breakthrough for protons (News & Views)	`2014nature-venue-paper`
Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: size, chirality and coverage effects	`2014kroes-venue-paper`
Combinatorial molecular optimization of cement hydrates	`2014qomi-nat-combinatorial-molecular`
Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water	`2014verners-surface-scie-comparative-molecular`
Coupled thermal and electromagnetic induced decomposition in the molecular explosive α-HMX: a reactive molecular dynamics study	`2014wood-venue-jp406248m`
Cysteine on TiO₂(110): A theoretical study by reactive dynamics and photoemission spectra simulation	`2014cysteine-venue-la5014973`
Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential	`2014senftle-catcom-52-20-determining-situ`
Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation	`2014fantauzzi-venue-rsc-cp`
Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition	`2014shan-venue-jp408397n`
Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition	`2014shan-venue-research`
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide	`2014huygh-computationa-development-reaxff`
Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures	`2014zhang-venue-jp5054277`
Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures	`2014zhang-venue-research`
Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: A ReaxFF based molecular dynamics study	`2014carbon-venue-online-proofing`
Direction dependent etching of diamond surfaces by hyperthermal atomic oxygen: a ReaxFF based molecular dynamics study	`2014srinivasan-carbon-82-20-direction-dependent`
Do nanoenergetic particles remain nano-sized during combustion?	`2014chakraborty-combustion-a-do-nanoenergetic`
Effect of strong acid functional groups on electrode rise potential in capacitive mixing by double layer expansion	`20142014-hatzell-etal-es-venue-research`
Effect of strong acid functional groups on electrode rise potential in capacitive mixing by double layer expansion	`2014hatzelletal-venue-es5043782`
Elasticity of MoS₂ sheets by mechanical deformation observed by in situ electron microscopy	`2014casillas-venue-jp5093459`
Elsevier author proof (Carbon) — not for curation of science from this PDF	`2014srinivasan-venue-paper`
First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques	`2014fang-venue-untitled`
Fluorination of graphene enhances friction due to increased corrugation	`2014li-venue-paper`
Fluorination of graphene enhances friction due to increased corrugation	`2014nanoletters-venue-paper`
Fullerenes generated from porous structures	`2014paupitz-physical-che-fullerenes-generated`
Fullerenes generated from porous structures	`2014paupitz-venue-rsc-cp`
General multiobjective force field optimization framework, with application to reactive force fields for silicon carbide	`2014andres-jaramillo-bot-j-chem-theor-general-multiobjective`
Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy	`2014spanjers-physical-che-illuminating-surface`
Inactivation of the Endotoxic Biomolecule Lipid A by Oxygen Plasma Species: A Reactive Molecular Dynamics Study	`2014yusupov-venue-inactivation-endotoxic`
Influence of hydroxyls on Pd atom mobility and clustering on rutile TiO₂(110)-(1×1)	`2014addou-venue-acs-nn`
Inter-layer potential for hexagonal boron nitride	`2014leven-venue-paper`
Interactions of plasma species on nickel catalysts: a reactive molecular dynamics study on the influence of temperature and surface structure	`2014somers-applied-cata-interactions-plasma`
Interatomic potential parameters for molecular dynamics simulations of RDX using a reactive force field: A validation study	`2014warrier-gnuplot-plot-budizenrdxengyfit-eps`
Ion irradiation for improved graphene network formation in carbon nanotube growth	`2014neyts-carbon-77-20-ion-irradiation`
Journal of Applied Physics cover / layout artifact (NiO diffusion special issue)	`2014admin-venue-japc1-qxp`
Large-Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High-Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils	`2014zou-venue-jp501925a`
Lithium and sodium battery cathode materials: Computational insights into voltage, diffusion and nanostructural properties	`2013lith-rev-csr-venue-rsc-cs`
Lithium-ion diffusion mechanisms in the battery anode material Li₁₊ₓV₁₋ₓO₂	`2014panchmatia-physical-che-lithium-ion-diffusion`
Mechanical properties and fracture dynamics of silicene membranes	`2014botari-physical-che-mechanical-properties`
Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: reactive molecular dynamics	`2014raju-venue-nl-2013-04533k`
Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: reactive molecular dynamics	`2014raju-venue-nl404533k-2`
Mechanisms of oriented attachment of TiO₂ nanocrystals in vacuum and humid environments: reactive molecular dynamics	`2014raju-venue-nl404533k`
Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors	`2014khalilov-nanoscale20-venue-c4nr00669k`
Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo	`2014parsons-venue-paper-2`
Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo	`2014parsons-venue-paper`
Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF	`2014bhoi-fuel-136-201-molecular-dynamic`
Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field	`2014zou-acta-materia-molecular-dynamics`
Molecular structure and ion transport near electrode–electrolyte interfaces in lithium-ion batteries	`2014lordi-venue-paper`
Multistage reaction pathways in detonating high explosives	`2014li-rdxdetonation-apl-venue-paper`
On the time scale associated with Monte Carlo simulations	`2014bal-venue-time-scale`
Oxidation-assisted ductility in aluminium nanowires (Nature Communications proof)	`2014sen-venue-untitled`
Oxidation-assisted ductility of aluminium nanowires	`2014sen-nat-oxidation-assisted-ductility`
Parallel optimization of a ReaxFF reactive force field for polycondensation of alkoxysilanes	`2014deetz-venue-jp504138r`
Parental mental health and Internet Addiction in adolescents	`2014lam-venue-parental-mental`
Predicting mechanical response of crosslinked epoxy using ReaxFF	`2013odegard-chemical-phy-predicting-mechanical`
Predicting mechanical response of crosslinked epoxy using ReaxFF (duplicate PDF)	`2013odegard-chemical-phy-predicting-mechanical-2`
Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation	`2014zhan-fuel-134-201-preliminary-understanding`
Property evolution of Al₂O₃ coated and uncoated Si electrodes: A first principles investigation	`20142014-venue-paper`
Proton transport through one-atom-thick crystals	`2014hu-nat-proton-transport`
PuReMD-GPU: a reactive molecular dynamics simulation package for GPUs	`2014kylasa-jcp-puremd-gpu-reactive`
Pyrolysis mechanism of metal-ion-exchanged lignite: a combined reactive force field and density functional theory study	`2014guang-yue-li-energy-fuels-ef501156b`
Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field	`2014castro-marcano-journal-of-a-pyrolysis-large-scale-2`
Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field	`2014castro-marcano-journal-of-a-pyrolysis-large-scale`
Reactive force field for electrophilic substitution at an aromatic system in twin polymerization	`2014sch-nfelder-chemical-phy-reactive-force-2`
Reactive force field for electrophilic substitution at an aromatic system in twin polymerization	`2014sch-nfelder-chemical-phy-reactive-force`
Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica, and Teflon during atomic oxygen impact using the ReaxFF reactive force-field method	`2014rahnamoun-venue-jp4121029`
Reactive molecular dynamics simulation on the disintegration of Kapton, POSS polyimide, amorphous silica, and Teflon during atomic oxygen impact using the ReaxFF reactive force-field method	`2014rahnamoun-venue-research`
Reactive molecular dynamics simulations for a better insight in plasma medicine	`2014reaxff-venue-reactive-molecular`
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine	`2013al-venue-reactive-molecular-2`
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine	`2013al-venue-reactive-molecular`
Reactive molecular dynamics study of the pH-dependent dynamic structure of α-helix	`2014golkaram-venue-jp-2014-07915j`
Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite	`2014joshi-physical-che-reactive-molecular`
Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite	`2014joshi-venue-rsc-cp`
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials	`2014islam-physical-che-reaxff-molecular`
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials	`2014islam-venue-paper-3`
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials	`2014islam-venue-rsc-cp`
ReaxFF reactive force field simulations on the influence of Teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium-sulfur batteries	`2014islam-venue-paper-2`
ReaxFF reactive force field simulations on the influence of Teflon on electrolyte decomposition during Li/SWCNT anode discharge in lithium-sulfur batteries	`2014islam-venue-paper`
ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell	`2014merinov-venue-research`
ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity	`2014zhou-physical-che-reaxff-reactive`
ReaxFF study of the oxidation of lignin model compounds for the most common linkages in softwood in view of carbon fiber production	`2014beste-venue-jp410454q`
Reduced yield stress for zirconium exposed to iodine: reactive force field simulation	`2014rossi-2014-doi-10-reduced-yield`
Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field	`2014zhang-venue-am501562m`
Site Stability on Cobalt Nanoparticles: A Molecular Dynamics ReaxFF Reactive Force Field Study	`2014zhang-venue-jp500053u`
Stability of CH₃ molecules trapped on hydrogenated sites of graphene	`2014berdiyorov-physica-b-ph-stability-ch3`
Stabilized silicene within bilayer graphene (proof duplicate)	`2014berdiyorov-venue-paper-2`
Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations	`2014berdiyorov-venue-paper`
Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF	`2014ostadhossein-venue-rsc-cp`
Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics	`2019kowalik-venue-bez-tytu`
Supporting information: atomistic observation of the lithiation and delithiation behaviors of silicon nanowires using reactive molecular dynamics simulation	`2014han-venue-supporting-information`
Surface chemistry and atomic-scale reconstruction of kerogen–silica composites	`2014hantal-venue-jp406329n`
Tensile strength of carbyne chains in varied chemical environments and structural lengths	`2014mirzaeifar-venue-tensile-strength`
Thermodynamics at the nanoscale: Phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transition	`2014neyts-venue-paper`
Visualization of oscillatory behaviour of Pt nanoparticles catalysing CO oxidation	`2014vendelbo-nat-visualization-oscillatory`

2013¶

Title	Slug
A hydrothermal anvil made of graphene nanobubbles on diamond	`2013lim-nat-hydrothermal-anvil`
A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport	`2013wheeler-venue-paper`
A reactive force field for zirconium and hafnium di-boride	`2013afif-venue-paper`
A reactive force-field for zirconium and hafnium di-boride	`2013gouissem-computationa-reactive-force-field-2`
A reactive force-field for zirconium and hafnium di-boride (Elsevier proof query PDF)	`2013gouissem-computationa-reactive-force-field`
A reactive molecular dynamics study of n-heptane pyrolysis at high temperature	`2013ding-venue-jp311498u`
A reactive molecular dynamics study of n-heptane pyrolysis at high temperature (alternate corpus PDF)	`2013heptane-venue-jp311498u`
A ReaxFF reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis	`2013ch006-venue-ch006`
A ReaxFF reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis (book chapter)	`2013vanduin-venue-untitled`
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order	`2013verstraelen-venue-acks2-atom-condensed`
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics	`2013zheng-journal-of-m-algorithms-gpu-enabled`
Approximate photochemical dynamics of azobenzene with reactive force fields	`2013hartke-gnuplot-plot-exp-eps`
Atomic oxygen chemisorption on carbon nanotubes revisited with theory and experiment	`2013kroes-venue-jp310332y`
Atomistic insights into early stage oxidation and nanoscale oxide growth on Fe(100), Fe(111) and Fe(110) surfaces	`2013subbaraman-venue-jp-2012-12514m`
Atomistic simulation of frictional sliding between cellulose Iβ nanocrystals	`2013we-venue-paper`
Atomistic simulation of orientation dependence in shock-induced initiation of pentaerythritol tetranitrate	`2013shan-venue-jp310473h`
Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations	`2013russo-venue-jp403511q`
Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations (galley PDF)	`2013russo-venue-research`
Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations	`2013castro-marcano-combustion-a-comparison-thermal`
Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations (author manuscript PDF)	`2013castro-venue-paper`
Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations (Elsevier author proof PDF)	`2013castro-marcano-combustion-a-comparison-thermal-2`
Computational Catalysis (RSC book): Chapter 6 proof (annotated) — production queries	`2013chapter6-venue-untitled-2`
Computational Catalysis (RSC book): Chapter 6 proof — water-related chapter materials	`2013chapter6-venue-untitled`
Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices	`2013qaps-venue-paper`
Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis	`2013jacobs-venue-rsc-cy`
Connectivity-based parallel replica dynamics for chemically reactive systems: From femtoseconds to microseconds	`2013joshi-venue-research`
Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal	`2013huang-venue-paper-3`
Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment	`2013neyts-venue-untitled`
Defect healing of chemical vapor deposition graphene growth by metal substrate step	`2013meng-venue-paper`
Defecting controllability of bombarding graphene with different energetic atoms via reactive force field model	`2013liu-journal-of-a-defecting-controllability`
Development of a ReaxFF potential for Pd/O and application to palladium oxide formation	`2013senftle-venue-paper`
Development of a ReaxFF reactive force field for titanium dioxide/water systems	`2013kim-venue-la4006983`
Development of a ReaxFF reactive force field for titanium dioxide/water systems (galley PDF)	`2013kim-venue-research`
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field	`2013monti-venue-rsc-cp`
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field	`2013pccp-venue-paper`
Extraordinary improvement of the graphitic structure of continuous carbon nanofibers templated with double-wall carbon nanotubes	`2012dimitry-papkov-acs-acs-nn`
First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface	`2013yamada-venue-first-principle`
Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions	`2013neyts-venue-c3nr00153a`
Fracture of graphdiyne: Structurally directed delocalized crack propagation	`2013markus-venue-jam-13-1031-authorproof`
High-Temperature Oxidation of SiC-Based Composite: Rate Constant Calculation from ReaxFF MD Simulations, Part II	`2013newsome-venue-jp307680t`
Impacts into cosmic ice surfaces: A molecular-dynamics study using the Reax force field	`2012anders-nimb-2013-venue-impacts-cosmic`
Improved ReaxFF force field parameters for Au–S–C–H systems	`2013bae-j-phys-chem-jp405992m`
Improved ReaxFF force field parameters for Au–S–C–H systems	`2013bae-venue-jp405992m`
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study	`2013berdiyorov-venue-c3ra43487g`
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study (publisher proof query fragment)	`2013berdiyorov-venue-c3ra43487g-grabs`
Investigation of fluorinated amides for solid-electrolyte interphase stabilization in Li–O₂ batteries using amide-based electrolytes	`2013bryantsev-venue-jp402844r`
Investigation of fluorinated amides for solid-electrolyte interphase stabilization in Li–O₂ batteries using amide-based electrolytes (galley proof PDF)	`2013bryantsev-venue-research`
Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite	`2013poovathingal-venue-jp3125999`
Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite (galley PDF)	`2013poovathingal-venue-research`
Lithiation induced corrosive fracture in defective carbon nanotubes	`2013huang-venue-paper-2`
Lithiation induced corrosive fracture in defective carbon nanotubes	`2013huang-venue-paper`
Mechanical properties of amorphous Li_xSi alloys: a reactive force field study	`2013al-venue-mechanical-properties`
Mixed-pattern cracking in silica during stress corrosion: A reactive molecular dynamics simulation	`2013zhang-computationa-mixed-pattern-cracking`
Modelling the growth of ZnO thin films by PVD methods and the effects of post-annealing	`2013sabrina-blackwell-venue-modelling-growth`
Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation	`2013verners-venue-paper-2`
Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation	`2013verners-venue-paper`
Molecular dynamics simulations of the interactions between TiO₂ nanoparticles and water with Na⁺ and Cl⁻, methanol, and formic acid using a reactive force field	`2013kim-venue-title`
Molecular Dynamics Simulations of Water/Mucus Partition Coefficients for Feeding Stimulants in Fish and the Implications for Olfaction	`2013rygg-venue-pone`
Molecular dynamics studies of thermal accommodation on carbon structures	`2013aiaa-venue-paper`
Molecular dynamics study on the influence of additives on the high-temperature structural and acidic properties of ZSM-5 zeolite	`2013josh-venue-ef3020124`
Molecular dynamics study on the influence of additives on the high-temperature structural and acidic properties of ZSM-5 zeolite (galley PDF)	`2013joshi-venue-research-2`
Nano-scale mechanics and structure of crosslinked hydrogel (corpus PDF; extract unusable)	`2013nano-scale-venue-paper`
Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects	`2012jeon-venue-rsc-cp-2`
New mechanism for oxidation of native silicon oxide	`2013u-khalilov-j-phys-chem-new-mechanisms`
Oxidation induced softening in Al nanowires	`2013sen-venue-paper`
Oxygen interactions with silica surfaces: Coupled cluster and density functional investigation and the development of a new ReaxFF potential	`2013muri-venue-jp3086649`
Parameterization of a reactive force field using a Monte Carlo algorithm	`2013eldhose-venue-parameterization-reactive`
Peel-and-stick: Mechanism study for efficient fabrication of flexible/transparent thin-film electronics	`2013lee-venue-untitled`
Plasma-induced destruction of bacterial cell wall components: A reactive molecular dynamics simulation	`2013yusupov-venue-jp3128516`
Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation	`2013huang-venue-paper-4`
Reactive dynamics simulation of monolayer and multilayer adsorption of glycine on Cu(110)	`2013monti-venue-research`
Reactive force fields: Concepts of ReaxFF and applications to high-energy materials	`2013ijemcp1202-1-5739-venue-paper`
Reactive force fields: concepts of ReaxFF and applications to high-energy materials	`2013vanduin-venue-paper`
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si nanowires	`2012khalilov-venue-c2nr32387g`
ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound	`2013diao-journal-of-a-reaxff-reactive`
ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound (corrected proof PDF)	`2013diao-journal-of-a-reaxff-reactive-2`
ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces	`2013raju-venue-jp-2013-02139h`
ReaxFF reactive force field study of the dissociation of water on titania surfaces	`2013raju-venue-jp402139h-2`
ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces	`2013raju-venue-jp402139h`
ReaxFF reactive force field study of the dissociation of water on titania surfaces (galley PDF)	`2013raju-venue-research`
Redox reactions with empirical potentials: Atomistic battery discharge simulations	`2014muser-venue-paper`
Reversible intercalation of hexagonal boron nitride with Brønsted acids	`2013bn-venue-ja403197h`
Self-weakening in lithiated graphene electrodes	`2013yang-chemical-phy-self-weakening-lithiated-2`
Self-weakening in lithiated graphene electrodes	`2013yang-chemical-phy-self-weakening-lithiated`
Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field	`2013kim-venue-jp-2013-031943`
Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field	`2013kim-venue-jp4031943`
Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study	`2013epoxide-venue-paper`
Supporting information: Improved ReaxFF force field parameters for Au–S–C–H systems	`2013aikens-venue-si8-2`
Supporting information: Improved ReaxFF force field parameters for Au–S–C–H systems	`2013aikens-venue-si8`
Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study	`2013somers-catalysis-to-temperature-influence-2`
Temperature influence on the reactivity of plasma species on a nickel catalyst surface: An atomic scale study	`2013somers-catalysis-to-temperature-influence`
The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study	`2013zhang-fuel-uncorre-effect-supercritical`
The impact of functionalization on the stability, work function, and photoluminescence of reduced graphene oxide	`2013grossman-venue-acs-nn`
The impact of functionalization on the stability, work function, and photoluminescence of reduced graphene oxide	`2013kumar-venue-acs-nn`
The structure of silica surfaces exposed to atomic oxygen	`2013norman-venue-jp-2013-019525`
The structure of silica surfaces exposed to atomic oxygen	`2013silica-venue-jp4019525`
Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110)	`2013monti-venue-la-2013-01746d`
Thermal properties of fluorinated graphene	`2013singh-venue-paper`
Tribochemistry of phosphoric acid sheared between quartz surfaces: A reactive molecular dynamics study	`2013tianbao-venue-research`
Tribochemistry of phosphoric acid sheared between quartz surfaces: A reactive molecular dynamics study	`2013yue-venue-jp406360u`
Twin induced sensitivity enhancement of HMX versus shock: A molecular reactive force field simulation	`2013wen-venue-jp4072795`

2012¶

Title	Slug
A multiscale code for flexible hybrid simulations	`2012leukkunen-venue-paper`
Carbonization in polyacrylonitrile (PAN) based carbon fibers studied by ReaxFF molecular dynamics simulations	`2012saha-venue-jp300581b`
Chemomechanics control of tearing paths in graphene	`2011huang-venue-paper`
Combining molecular dynamics with Monte Carlo simulations: implementations and applications	`2012neyts-venue-paper`
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field	`2012castro-marcano-combustion-a-combustion-illinois`
Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation	`2012yun-kyung-shin-j-phys-chem-development-validation`
Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation	`2012yun-venue-jp-2012-08507x`
Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation	`2012yun-venue-research`
Electron dynamics of shocked polyethylene crystal	`2012physrevb-85-094109-venue-paper`
Erratum: Parametrization of a reactive many-body potential for Mo–S systems [Phys. Rev. B 79, 245110 (2009)]	`2012liang-venue-paper`
Graphene to fluorographene and fluorographane: a theoretical study	`2012r-paupitz-venue-graphene-fluorographene`
Hypervelocity impact effect of molecules from Enceladus’ plume and Titan’s upper atmosphere on NASA’s Cassini spectrometer from reactive dynamics simulation	`2012botero-venue-untitled`
Investigation of complex iron surface catalytic chemistry using the ReaxFF reactive force field method	`2012zou-venue-paper`
Metal cluster (M2–M60, M = Au, Cu, Ni, Pt) formation as investigated using the reactive force field	`201215-33-29-tex-output-2-ctn03-2041`
Molecular dynamics simulation of chemical vapor deposition: graphene growth on Ni(111)	`2012lijuan-meng-j-phys-chem-jp212149c`
Molecular dynamics simulation of chemical vapor deposition: graphene growth on Ni(111)	`2012meng-venue-jp212149c`
Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects	`2012jeon-venue-rsc-cp`
On the unzipping of multiwalled carbon nanotubes	`2012r-p-b-dos-santos-venue-unzipping-multiwalled`
Oxygen interactions with silica surfaces: coupled cluster and density functional investigation and development of a new ReaxFF potential	`2012muri-venue-research`
Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques	`2012aktulga-parallel-com-parallel-reactive`
Reactive dynamics study of hypergolic bipropellants: monomethylhydrazine and dinitrogen tetroxide	`2012liu-venue-jp308351g`
Reactive molecular dynamic simulations of hydrocarbon dissociations on Ni(111) surfaces	`2012liu-surface-scie-reactive-molecular`
Reactive molecular dynamics of the initial oxidation stages of Ni(111) in pure water: Effect of an applied electric field	`2012assowe-venue-reactive-molecular`
Ripping graphene: Preferred directions	`2012kim-venue-nl203547z`
Sintering of calcium oxide (CaO) during CO2 chemisorption: a reactive molecular dynamics study	`2012sintering-venue-rsc-cp`
Sintering of calcium oxide (CaO) during CO2 chemisorption: a reactive molecular dynamics study	`2012zhang-venue-rsc-cp`
Supporting information: Au anion clusters (BIOGRF structures for Gomzi metal-cluster study)	`2011si-vgomzi-metalclust-venue-paper`
Tuning the mechanical properties of graphene oxide paper and its associated polymer nanocomposites by controlling cooperative intersheet hydrogen bonding	`2012compton-venue-acs-nn`
Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation	`2012weismiller-proceedings-using-molecular`
Variable charge many-body interatomic potentials	`20120674-venue-s0883769412000954-indd`

2011¶

Title	Slug
Directed long-range molecular migration energized by surface reaction	`2011harikumar-nat-directed-long-range`
Hierarchical silica nanostructures inspired by diatom algae yield superior deformability, toughness, and strength	`2011garcia-venue-paper`
High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations	`2011pnas-eff-venue-paper`
Mechanical properties of graphyne	`2011cranford-venue-paper`
Molecular-dynamics-based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field	`2011srinivasan-j-phys-chem-acs-jx`
ReaxFF-lg: Correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials	`2011reaxff-venue-acs-jx`
Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations	`2011physrevb-84-075460-venue-paper`
Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations	`2011rebo-venue-paper`
Superductile, Wavy Silica Nanostructures Inspired by Diatom Algae	`2011garcia-venue-superductile-wavy`

2010¶

Title	Slug
Gas-phase lubrication of ta-C by glycerol and hydrogen peroxide: Experimental and computer modeling	`2010martin-venue-paper`
Hydrogen bond networks in graphene oxide composite paper: Structure and mechanical properties	`2010medhekar-venue-paper`
Reactive molecular dynamics studies of DMMP adsorption and reactivity on amorphous silica surfaces	`2010quenneville-venue-paper`
Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations	`2010two-phase-thermodyna-venue-paper`

2009¶

Title	Slug
Mechanisms of Auger-induced chemistry derived from wave packet dynamics	`2009auger-venue-paper`
Parametrization of a reactive many-body potential for Mo–S systems	`2009liang-venue-paper`
Polarizable force field development and molecular dynamics simulations of ionic liquids	`2009borodin-venue-paper`
Reactive force fields: Concepts of ReaxFF	`2009vanduin-venue-reactive-force`
Simulating multifunctional structures	`2014science-2009-phillpo-venue-paper`

2008¶

Title	Slug
An embedded-atom method interatomic potential for Pd–H alloys	`2008eam-venue-paper`
How efficient is replica exchange molecular dynamics? An analytic approach	`2008nymeyer-j-chem-theor-how-efficient`
Insights into current limitations of density functional theory	`2008cohen-venue-paper`
Structures and energetics of silicon nanotubes from molecular dynamics and density functional theory	`2008palaria-venue-paper`

2007¶

Title	Slug
Additional QM vs. ReaxFF comparison for CHO training set (supporting information)	`2007administrator-venue-microsoft-word`
Generating heat with metal nanoparticles	`2007nanoparticles-venue-doi-s1748-0132`
Propene oxidation pathways from ReaxFF NVT-MD (Scheme A, supporting information)	`2007chenoweth-venue-propene-combust-details-fig1`
Reactive nanojets: Nanostructure-enhanced chemical reactions in a defected energetic crystal	`2007nomura-voidrdx-apl07-venue-paper`

2006¶

Title	Slug
ReaxFF force field parameter file (C/H/O combustion): supporting information	`2006chenoweth-venue-ffield-parameters`
ReaxFF potential functions: supporting information (hydrocarbon oxidation manuscript)	`2006chenoweth-venue-microsoft-word`

2005¶

Title	Slug
Formation of water at a Pt(111) surface: A study using reactive force fields (ReaxFF)	`2005mbuehler-venue-microsoft-word`
Mechanical properties of connected carbon nanorings via molecular dynamics simulation	`2005chen-venue-paper`
Parallel tempering: Theory, applications, and new perspectives	`2005earl-venue-rsc-cp`

2004¶

Title	Slug
Large electric-field-induced strain in ferroelectric crystals by point-defect-mediated reversible domain switching	`2004nmat1051-venue-nmat1051-print`
ReaxFFMgH: reactive force field for magnesium hydride systems	`2004cheung-et-al-2005-re-venue-no-job`

2003¶

Title	Slug
A reactive molecular dynamics model of thermal decomposition in polymers: I. Poly(methyl methacrylate)	`2002stoliarov-venue-pii-s0032-3861`
Accelerated molecular dynamics with the bond-boost method	`2018miron-the-journal-accelerated-molecular`
The kinetics of vinyl acrylate photopolymerization	`2003acrylate-venue-doi-s0032-3861`

2002¶

Title	Slug
The ReaxFF polarizable reactive force fields for molecular dynamics simulation of ferroelectrics	`2007william-a-goddard-aip-conferen-reaxff-polarizable`

1999¶

Title	Slug
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations	`1999mishin-venue-paper`

1989¶

Title	Slug
New many-body potential for the bond order	`2011pettifor-venue-new-many-body`

1988¶

Title	Slug
New empirical approach for the structure and energy of covalent systems	`2011tersoff-venue-new-empirical`

1984¶

Title	Slug
Interatomic potentials for SiO₂ including bond-bending terms	`2003sanders-venue-paper`

Year not set in front matter¶

Title	Slug
Geochemical reaction mechanism discovery from molecular simulation	`noyear-stack-stack-envichem10revised-metadynamics`