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Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force FieldThreshold Crack Speed Controls Dynamical Fracture of Silicon Single CrystalsShock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDXDevelopment of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubesModeling the sorption dynamics of NaH using a reactive force fieldReaxFF: A Reactive Force Field for HydrocarbonsAqueous proton transfer across single-layer graphene.Peel-and-stick: mechanism study for efficient fabrication of flexible/transparent thin-film electronicsMolecular dynamics simulations of laser-induced incandescence of soot using an extended ReaxFF reactive force field.Linearly concatenated cyclobutane lipids form a dense bacterial membrane.Crenarchaeol: the characteristic core glycerol dibiphytanyl glycerol tetraether membrane lipid of cosmopolitan pelagic crenarchaeota.Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases.Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.Molecular dynamics simulations of water/mucus partition coefficients for feeding stimulants in fish and the implications for olfaction.ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal-organic framework.Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X, 1A1) in DSMC.Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion.Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations.Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils.Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst.Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage.Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study.Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene.Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo.Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal.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.Self-assembly of SbCl3 and 1,4-dioxane: cubic structure connected by very weak bonds.Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite.Development of a ReaxFF reactive force field for titanium dioxide/water systems.Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations.Global optimization of parameters in the reactive force field ReaxFF for SiOH.Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires.Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions.ReaxFF(MgH) reactive force field for magnesium hydride systems.Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field.Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation.ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems.Development of a transferable reactive force field for cobalt.Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field.
P50
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P50
description
researcher ORCID ID = 0000-0002-3478-4945
@en
wetenschapper
@nl
name
Adri van Duin
@ast
Adri van Duin
@en
Adri van Duin
@es
Adri van Duin
@nl
type
label
Adri van Duin
@ast
Adri van Duin
@en
Adri van Duin
@es
Adri van Duin
@nl
prefLabel
Adri van Duin
@ast
Adri van Duin
@en
Adri van Duin
@es
Adri van Duin
@nl
P106
P31
P496
0000-0002-3478-4945