Adri. C. T. Van Duin
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Adri. C. T. Van Duinchemistry Degrees
Chemistry
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Chemical Engineering
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Chemistry
Adri. C. T. Van Duin's Degrees
- PhD Chemical Engineering University of Twente
- Masters Chemical Engineering University of Twente
- Bachelors Chemical Engineering University of Twente
Why Is Adri. C. T. Van Duin Influential?
(Suggest an Edit or Addition)Adri. C. T. Van Duin's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. (2008) (1595)
- Crenarchaeol: the characteristic core glycerol dibiphytanyl glycerol tetraether membrane lipid of cosmopolitan pelagic crenarchaeota. (2002) (520)
- Shock waves in high-energy materials: the initial chemical events in nitramine RDX. (2003) (416)
- A reactive molecular dynamics simulation of the silica-water interface. (2010) (391)
- Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes. (2005) (368)
- Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field. (2005) (356)
- Thermal decomposition of RDX from reactive molecular dynamics. (2005) (348)
- Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters. (2009) (290)
- Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties. (2012) (235)
- Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations. (2009) (229)
- Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene. (2015) (213)
- ReaxFF(MgH) reactive force field for magnesium hydride systems. (2005) (202)
- Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. (2009) (202)
- Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field. (2006) (192)
- Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces. (2016) (189)
- Aqueous proton transfer across single-layer graphene (2014) (179)
- Development of a reactive force field for iron-oxyhydroxide systems. (2010) (170)
- Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization. (2011) (163)
- A roadmap for electronic grade 2D materials (2019) (157)
- ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion. (2010) (155)
- Hydration of calcium oxide surface predicted by reactive force field molecular dynamics. (2012) (154)
- Predicting protein decomposition: the case of aspartic-acid racemization kinetics. (1999) (152)
- Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations. (2010) (150)
- Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases. (2010) (142)
- Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics. (2017) (141)
- Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics. (2015) (136)
- Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide. (2005) (135)
- Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: a molecular dynamics simulation study using the ReaxFF. (2012) (123)
- Changing chirality during single-walled carbon nanotube growth: a reactive molecular dynamics/Monte Carlo study. (2011) (121)
- Threshold crack speed controls dynamical fracture of silicon single crystals. (2007) (117)
- Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. (2007) (116)
- Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes (2006) (115)
- Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field. (2006) (109)
- ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials. (2015) (107)
- In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides (2018) (107)
- Mechanical properties of amorphous LixSi alloys: a reactive force field study (2013) (106)
- ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2). (2017) (104)
- Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF. (2011) (103)
- Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: reactive molecular dynamics. (2014) (102)
- Atomistic-Scale Simulations of Defect Formation in Graphene under Noble Gas Ion Irradiation. (2016) (102)
- Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field. (2009) (101)
- Molecular dynamics simulations of laser-induced incandescence of soot using an extended ReaxFF reactive force field. (2010) (101)
- Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field. (2010) (100)
- Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics. (2011) (97)
- Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. (2013) (97)
- Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls (2012) (95)
- Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine (2014) (94)
- Reactive molecular dynamics study on the first steps of DNA damage by free hydroxyl radicals. (2011) (93)
- Dynamics of confined reactive water in smectite clay-zeolite composites. (2012) (90)
- Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study. (2014) (89)
- ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems. (2008) (87)
- Optimization and application of lithium parameters for the reactive force field, ReaxFF. (2005) (85)
- Development of a ReaxFF reactive force field for titanium dioxide/water systems. (2012) (85)
- Molecular-dynamics-based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field. (2011) (84)
- Development and application of a ReaxFF reactive force field for hydrogen combustion. (2011) (84)
- Hydration of copper(II): new insights from density functional theory and the COSMO solvation model. (2008) (83)
- Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. (2015) (81)
- ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia. (2008) (80)
- A reactive force field for aqueous-calcium carbonate systems. (2011) (78)
- Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field. (2019) (78)
- Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations: effect of electric field. (2012) (77)
- Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets. (2008) (76)
- Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy (2020) (76)
- Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene. (2017) (75)
- Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials. (2011) (73)
- Graphene to fluorographene and fluorographane: a theoretical study (2013) (73)
- Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers. (2018) (72)
- Development of interatomic ReaxFF potentials for Au-S-C-H systems. (2011) (72)
- Multiscale computational understanding and growth of 2D materials: a review (2020) (71)
- 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. (2014) (69)
- Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation. (2013) (69)
- Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling. (2016) (69)
- Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion. (2017) (66)
- Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: a reactive molecular dynamics investigation for plasma medicine (2013) (65)
- eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations. (2016) (65)
- Structure and dynamics of shock-induced nanobubble collapse in water. (2010) (64)
- Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF). (2016) (64)
- Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide. (2018) (63)
- Oxidation-assisted ductility of aluminium nanowires (2014) (63)
- Embrittlement of metal by solute segregation-induced amorphization. (2010) (63)
- Development of a ReaxFF description for gold (2008) (61)
- Reactive molecular dynamics of the initial oxidation stages of Ni111 in pure water: effect of an applied electric field. (2012) (61)
- Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment. (2013) (61)
- Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase. (2018) (61)
- Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study (2019) (57)
- Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation. (2016) (56)
- Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation. (2012) (56)
- Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption. (2005) (55)
- Graphene reinforced carbon fibers (2020) (55)
- Tunable nanomechanics of protein disulfide bonds in redox microenvironments. (2012) (54)
- Peel-and-Stick: Mechanism Study for Efficient Fabrication of Flexible/Transparent Thin-film Electronics (2013) (54)
- Reactive Force Field Study of Li/C Systems for Electrical Energy Storage. (2015) (53)
- Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations. (2018) (53)
- Effects of interlayer confinement and hydration on capacitive charge storage in birnessite (2021) (52)
- Mechanical properties and fracture dynamics of silicene membranes. (2014) (52)
- Development of a ReaxFF reactive force field for aqueous chloride and copper chloride. (2010) (51)
- Comparing hydrothermal sintering and cold sintering process: Mechanisms, microstructure, kinetics and chemistry (2020) (50)
- Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst. (2016) (50)
- Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation. (2014) (50)
- ReaxFF Simulations of Laser-Induced Graphene (LIG) Formation for Multifunctional Polymer Nanocomposites (2020) (50)
- Influence of hydroxyls on Pd atom mobility and clustering on rutile TiO(2)(011)-2 × 1. (2014) (49)
- Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field. (2008) (49)
- Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion (2018) (49)
- The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: application to the Mo(3)VO(x) catalyst. (2009) (49)
- Crenarchaeol DOI 10.1194/jlr.M200148-JLR200 (2002) (47)
- A reactive force field for lithium–aluminum silicates with applications to eucryptite phases (2011) (46)
- Tribochemical mechanism of amorphous silica asperities in aqueous environment: a reactive molecular dynamics study. (2015) (44)
- Effect of strong acid functional groups on electrode rise potential in capacitive mixing by double layer expansion. (2014) (44)
- Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo. (2014) (44)
- ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion (2018) (44)
- Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study. (2016) (43)
- ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal-organic framework. (2012) (43)
- Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures. (2017) (43)
- Development of a transferable reactive force field for cobalt. (2010) (42)
- Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite. (2013) (41)
- Sulfur removal from petroleum coke during high-temperature pyrolysis. Analysis from TG-MS data and ReaxFF simulations (2018) (41)
- Modeling High Rate Impact Sensitivity of Perfect RDX and HMX Crystals by ReaxFF Reactive Dynamics (2010) (40)
- Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111). (2015) (39)
- Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2 (2019) (39)
- Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field (2015) (38)
- Atomistic insights into aqueous corrosion of copper. (2011) (38)
- Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation. (2013) (38)
- Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media. (2012) (37)
- Development of the ReaxFF Methodology for Electrolyte-Water Systems. (2019) (37)
- Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes (2018) (37)
- Parametrization of a reactive force field for aluminum hydride. (2009) (37)
- ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights. (2019) (37)
- Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations (2020) (37)
- Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study (2019) (36)
- Chemical dynamics characteristics of Kapton polyimide damaged by electron beam irradiation (2019) (36)
- Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations. (2017) (36)
- ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions. (2017) (35)
- Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation. (2016) (35)
- Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper (2011) (34)
- Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures. (2014) (33)
- Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments (2018) (33)
- Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite. (2014) (33)
- Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study (2021) (32)
- Enabling Computational Design of ZIFs Using ReaxFF. (2018) (32)
- ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. (2014) (32)
- Modeling the sorption dynamics of NaH using a reactive force field. (2008) (32)
- Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects. (2013) (32)
- Wafer-Scale Lateral Self-Assembly of Mosaic Ti3C2Tx MXene Monolayer Films. (2020) (31)
- Fullerenes generated from porous structures. (2014) (31)
- ReaxFF Molecular Dynamics Study on the Influence of Temperature on Adsorption, Desorption, and Decomposition at the Acetic Acid/Water/ZnO(101̅0) Interface Enabling Cold Sintering. (2018) (30)
- Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions. (2013) (30)
- Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides (2019) (29)
- Understanding the influence of defects and surface chemistry on ferroelectric switching: a ReaxFF investigation of BaTiO3. (2019) (29)
- Modeling and in Situ Probing of Surface Reactions in Atomic Layer Deposition. (2017) (29)
- Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition. (2014) (28)
- A computational chemical study of penetration and displacement of water films near mineral surfaces (2001) (27)
- ReaxFF-based molecular dynamics study of bio-derived polycyclic alkanes as potential alternative jet fuels (2020) (27)
- Benchmark of ReaxFF force field for subcritical and supercritical water. (2018) (27)
- Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics (2020) (26)
- Atomistic Insights into Cu Chemical Mechanical Polishing Mechanism in Aqueous Hydrogen Peroxide and Glycine: ReaxFF Reactive Molecular Dynamics Simulations (2019) (25)
- Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons. (2017) (25)
- From cellulose to kerogen: molecular simulation of a geological process† †Electronic supplementary information (ESI) available: Fig. S1–S6 and Tables S1 and S2. See DOI: 10.1039/c7sc03466k (2017) (24)
- Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination. (2018) (23)
- Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules (2018) (22)
- Unveiling carbon ring structure formation mechanisms in polyacrylonitrile-derived carbon fibers. (2019) (22)
- Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal. (2013) (22)
- Friction-induced subsurface densification of glass at contact stress far below indentation damage threshold (2020) (22)
- Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory. (2018) (21)
- Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils. (2014) (21)
- Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields. (2021) (21)
- Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study (2019) (21)
- Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage. (2016) (21)
- Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations (2018) (21)
- ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures. (2018) (20)
- Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field. (2013) (20)
- Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations. (2018) (19)
- Mechanical size effects of amorphous polymer-derived ceramics at the nanoscale: experiments and ReaxFF simulations. (2019) (19)
- Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires. (2013) (19)
- Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems. (2018) (18)
- Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study. (2020) (17)
- ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System (2020) (17)
- Reactive dynamics study of hypergolic bipropellants: monomethylhydrazine and dinitrogen tetroxide. (2012) (17)
- High-pressure melting curve of hydrogen. (2008) (17)
- Hydroxyproline interference during the gas chromatographic analysis of D/L aspartic acid in human dentine (1999) (17)
- Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100). (2017) (17)
- Reactive Molecular Dynamics Simulations of the Atomic Oxygen Impact on Epoxies with Different Chemistries (2019) (17)
- Carbon structure and the resulting graphitizability upon oxygen evolution (2018) (17)
- 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 (2020) (17)
- Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study. (2017) (16)
- Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field. (2017) (16)
- Thickness and strain dependence of piezoelectric coefficient in BaTiO3 thin films (2020) (16)
- Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations. (2017) (15)
- Converting PBO fibers into carbon fibers by ultrafast carbonization (2020) (15)
- ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations. (2020) (15)
- Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics (2019) (15)
- Influence of acid leaching surface treatment on indentation cracking of soda lime silicate glass (2020) (15)
- The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development. (2005) (14)
- Atomistic Insights on the Full Operation Cycle of a HfO2-Based Resistive Random Access Memory Cell from Molecular Dynamics. (2021) (14)
- Statistical Analysis of Tri-Cresyl Phosphate Conversion on an Iron Oxide Surface Using Reactive Molecular Dynamics Simulations (2019) (14)
- Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study (2021) (14)
- Subsurface structural change of silica upon nanoscale physical contact: Chemical plasticity beyond topographic elasticity (2021) (14)
- INDEEDopt: a deep learning-based ReaxFF parameterization framework (2021) (14)
- Effects of water on the mechanical properties of silica glass using molecular dynamics (2019) (14)
- Full-Scale Ab Initio Simulation of Magic-Angle-Spinning Dynamic Nuclear Polarization. (2020) (13)
- Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation (2018) (13)
- Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition (2020) (13)
- Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces. (2018) (12)
- Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations to Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers. (2020) (12)
- Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System. (2019) (12)
- ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature (2020) (12)
- Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures. (2020) (12)
- Functionalized graphene sheet as a dispersible fuel additive for catalytic decomposition of methylcyclohexane (2020) (12)
- ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity (2019) (11)
- Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations. (2013) (11)
- Elucidating Thermally Induced Structural and Chemical Transformations in Kaolinite Using Reactive Molecular Dynamics Simulations and X-ray Scattering Measurements (2020) (11)
- Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy. (2014) (10)
- Simulations of the Biodegradation of Citrate Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics. (2020) (10)
- Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) (2008) (10)
- Tunable 2D Group‐III Metal Alloys (2021) (10)
- Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films. (2020) (10)
- How Polytetrafluoroethylene Lubricates Iron: An Atomistic View by Reactive Molecular Dynamics. (2022) (10)
- Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field (2020) (10)
- Discovery of Descriptors for Stable Monolayer Oxide Coatings through Machine Learning (2018) (10)
- Parameterization of reactive force field: dynamics of the [Nb6O19H(x)]((8-x)-) Lindqvist polyoxoanion in bulk water. (2013) (10)
- Effect of formic acid addition on water cluster stability and structure. (2011) (10)
- Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid-Solid Interface. (2017) (9)
- Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations. (2019) (9)
- Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations. (2019) (9)
- Dynamics of the Chemically Driven Densification of Barium Titanate Using Molten Hydroxides. (2021) (9)
- Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces (2019) (9)
- ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals. (2019) (9)
- Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations (2019) (9)
- Investigation into the Atomistic Scale Mechanisms Responsible for the Enhanced Dielectric Response in the Interfacial Region of Polymer Nanocomposites (2020) (9)
- Perfect and Defective 13C-Furan-Derived Nanothreads from Modest-Pressure Synthesis Analyzed by 13C NMR. (2021) (8)
- Investigating the Accuracy of Water Models through the Van Hove Correlation Function. (2021) (8)
- Understanding the Chemistry of Cation Leaching in Illite/Water Interfacial System Using Reactive Molecular Dynamics Simulations and Hydrothermal Experiments (2020) (8)
- Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose (2020) (8)
- Development and initial applications of an e-ReaxFF description of Ag nanoclusters. (2020) (8)
- Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size. (2021) (8)
- Ab initio based multiscale modeling of alloy surface segregation (2012) (8)
- A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion (2022) (7)
- Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures (2020) (7)
- Can amorphization take place in nanoscale interconnects? (2012) (7)
- Atomistic insights into the dynamics of binary collisions between gaseous molecules and polycyclic aromatic hydrocarbon dimers. (2019) (7)
- Enhanced Fuel Decomposition in the Presence of Colloidal Functionalized Graphene Sheet-Supported Platinum Nanoparticles (2020) (7)
- ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion (2015) (6)
- ReaxFF molecular dynamics simulations of electrolyte-water systems at supercritical temperature. (2020) (6)
- Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects? (2015) (6)
- Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X, 1A1) in DSMC. (2013) (6)
- ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis. (2022) (6)
- Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics (2019) (6)
- Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements (2020) (6)
- Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model. (2020) (5)
- Metal Cation Pre-Intercalated Ti3C2Tx MXene as Ultra-High Areal Capacitance Electrodes for Aqueous Supercapacitors (2022) (5)
- Multiscale modeling of interaction of alane clusters on Al(111) surfaces: a reactive force field and infrared absorption spectroscopy approach. (2010) (5)
- Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C. (2020) (5)
- Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica (2021) (5)
- How to characterize interfacial load transfer in spiral carbon-based nanostructure-reinforced nanocomposites: is this a geometry-dependent process? (2019) (5)
- Oxygen Vacancy Injection as a Pathway to Enhancing Electromechanical Response in Ferroelectrics (2021) (5)
- Atomistic-Scale Simulations on Graphene Bending Near a Copper Surface (2021) (5)
- ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets. (2021) (5)
- Stable metal anodes enabled by a labile organic molecule bonded to a reduced graphene oxide aerogel (2020) (5)
- Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion (2021) (5)
- A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing. (2019) (5)
- Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites (2022) (5)
- Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration. (2020) (5)
- Reactive molecular dynamics study of the pH-dependent dynamic structure of α-helix. (2014) (5)
- Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO2 Polymorphs Using ab Initio Thermodynamics. (2018) (5)
- Study of thermal conductivity of ice clusters after impact deposition on the silica surfaces using the ReaxFF reactive force field. (2016) (5)
- Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of carbon dioxide. (2011) (4)
- Water adsorption beyond monolayer coverage on ZnO surfaces and nanoclusters (2008) (4)
- Development and Application of ReaxFF Methodology for Understanding the Chemical Dynamics of Metal Carbonates in Aqueous Solutions (2021) (4)
- Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires (2019) (4)
- Formation of AlFx Gaseous Phases during High Temperature Etching: A Reactive Force Field Based Molecular Dynamics Study (2019) (4)
- Formation of metal vacancy arrays in coalesced WS2 monolayer films (2020) (4)
- Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study. (2021) (4)
- A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters (2022) (4)
- Interfacial Bonding Controls Friction in Diamond–Rock Contacts (2021) (3)
- Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase. (2019) (3)
- Self-assembly of SbCl3 and 1,4-dioxane: cubic structure connected by very weak bonds. (2009) (3)
- Molecular Dynamics Simulations of Water/Mucus Partition Coefficients for Feeding Stimulants in Fish and the Implications for Olfaction (2013) (3)
- What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3 (2022) (3)
- A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3). (2018) (3)
- 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 (2021) (3)
- Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2-x(PO4)3 (LATP). (2022) (3)
- A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials (2022) (2)
- Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In Situ Interfacial Polymerization. (2021) (2)
- Machine Learning-Assisted Hybrid ReaxFF Simulations. (2021) (2)
- Development of a Charge-Implicit ReaxFF for C/H/O Systems (2022) (2)
- Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon (2021) (2)
- Mechanistic study of chemical looping reactions between solid carbon fuels and CuO (2022) (2)
- CLAIMED: A CLAssification-Incorporated Minimum Energy Design to Explore a Multivariate Response Surface With Feasibility Constraints (2020) (2)
- A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire (2021) (2)
- Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA. (2022) (1)
- Decoupling Proton and Cation Contributions to Capacitive Charge Storage in Birnessite in Aqueous Electrolytes (2021) (1)
- Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals (2006) (1)
- A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders. (2022) (1)
- Reduced yield stress for zirconium exposed to iodine: reactive force field simulation (2014) (1)
- Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations. (2022) (1)
- A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries (2021) (1)
- Morphological and chemical evolution of transient interfaces during zinc oxide cold sintering process (2022) (1)
- Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFFHD development. (2020) (1)
- C/H/O/F/Al ReaxFF Force Field Development and Application to Study the Condensed-Phase Poly(vinylidene fluoride) and Reaction Mechanisms with Aluminum (2022) (1)
- Cellulose Nanocrystals: Tensile Strength and Failure Mechanisms Revealed Using Reactive Molecular Dynamics. (2022) (1)
- Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment (2011) (1)
- Effect of Salts on the Formation and Hypervelocity-Induced Fragmentation of Icy Clusters with Embedded Amino Acids (2022) (1)
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields (2021) (1)
- Role of tilt grain boundaries on the structural integrity of WSe2 monolayers. (2022) (1)
- JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force Fields. (2022) (1)
- Towards the realisation of high permi-selective MoS2 membrane for water desalination (2023) (0)
- Using C-DFT to Develop an e-ReaxFF Force Field for Acetophenone Radical Anion (2021) (0)
- Processes at lithium-hydride/deuteride surfaces upon low energy impact of H/D (2023) (0)
- Effect of nanoconfinement and pore geometry on point of zero charge in synthesized mesoporous siliceous materials (2022) (0)
- Investigation of Mechanical Properties in PVA Hydrogels Due to Cation Interactions Described by Reactive Forcefield Based Molecular Dynamics Simulations (2022) (0)
- Condensation and growth of amorphous aluminosilicate nanoparticles via an aggregation process. (2022) (0)
- Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems (2023) (0)
- In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides (2018) (0)
- Development and Validation of a ReaxFF Reactive Force Field for Modeling Silicon–Carbon Composite Anode Materials in Lithium-Ion Batteries (2023) (0)
- Toward a Mechanistic Understanding of the Formation of 2D-GaNx in Epitaxial Graphene. (2022) (0)
- Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes. (2022) (0)
- Deviations in Point of Zero Charge with Nanoscale Pore Geometries of Synthesized Silica-Based Materials (2020) (0)
- Toward Atomistic Understanding of Materials with the Conversion–Alloying Mechanism in Li-Ion Batteries (2023) (0)
- Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes (2022) (0)
- Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium‐Ion Batteries (2022) (0)
- Understanding physical chemistry of BaxSr1-xTiO3 using ReaxFF molecular dynamics simulations. (2021) (0)
- 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 (2022) (0)
- Author Correction: A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials (2022) (0)
- Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes (2018) (0)
- Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics. (2023) (0)
- Investigation of Complex Iron Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field Method (2012) (0)
- Effect of Nitrogen Doping and Oxidation of Graphene on the Deposition of Platinum from Trimethyl(methylcyclopentadienyl)platinum(IV) (2022) (0)
- Increasing density and mechanical performance of binder jetting processing through bimodal particle size distribution (2022) (0)
- On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics (2022) (0)
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