List of works by Adri van Duin

A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing

scientific article published on 19 September 2019

A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3).

scientific article published on 26 February 2018

A reactive force field for aqueous-calcium carbonate systems

A reactive molecular dynamics simulation of the silica-water interface

scientific article published on 01 May 2010

A roadmap for electronic grade 2D materials

Ab initio based multiscale modeling of alloy surface segregation

scientific article published on 01 November 2012

Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

scientific article published on 01 August 2018

An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics

Aqueous proton transfer across single-layer graphene

scientific article

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

scientific article published in July 2015

Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

scientific article published on 15 March 2016

Atomistic Insights into Nucleation and Formation of Hexagonal Boron Nitride on Nickel from First-Principles-Based Reactive Molecular Dynamics Simulations.

scientific article

Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C

scientific article published on 15 December 2020

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

scientific article published on 13 June 2019

Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination

scientific article published on 9 February 2018

Atomistic insights into aqueous corrosion of copper

scientific article published on 01 June 2011

Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide

scientific article published in August 2005

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.

scientific article published in October 2009

Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations.

scientific article published on 12 October 2010

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

article

Combustion of 1,5-dinitrobiuret (DNB) in the presence of nitric acid using ReaxFF molecular dynamics simulations

scientific article

Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

scientific article published on 06 August 2018

Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene

scientific article published on 8 September 2017

Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties

scientific article published on 20 January 2012

Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal.

scientific article published on November 2013

Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study.

scientific article

Crenarchaeol: the characteristic core glycerol dibiphytanyl glycerol tetraether membrane lipid of cosmopolitan pelagic crenarchaeota

scientific article

Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF

scientific article published on 24 August 2011

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

article

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

Development and application of a ReaxFF reactive force field for hydrogen combustion

scientific article published on 25 January 2011

Development and initial applications of an e-ReaxFF description of Ag nanoclusters

scientific article published on 01 September 2020

Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

scientific article

Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation

scientific article published on 30 November 2012

Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

scientific article published on 22 September 2011

Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion

Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst

scientific article published on 26 September 2016

Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation

scientific article published on 01 July 2013

Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation

scientific article published on 01 November 2014

Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene.

scientific article

Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition

scientific article published on 11 February 2014

Development of a ReaxFF reactive force field for aqueous chloride and copper chloride

scientific article published on 01 March 2010

Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization

scientific article

Development of a ReaxFF reactive force field for tetrabutylphosphonium glycinate/CO2 mixtures

scientific article published on 06 October 2014

Development of a ReaxFF reactive force field for titanium dioxide/water systems.

scientific article

Development of a reactive force field for iron-oxyhydroxide systems

scientific article published in June 2010

Development of a transferable reactive force field for cobalt.

scientific article published in May 2010

Development of the ReaxFF Methodology for Electrolyte-Water Systems

scientific article published on 01 March 2019

Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System

scientific article published on 06 May 2019

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

scientific article

Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x

article

Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation

scientific article published on 5 October 2007

Dynamics of confined reactive water in smectite clay-zeolite composites

scientific article published on 01 February 2012

Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field

scientific article published in March 2006

Effect of formic acid addition on water cluster stability and structure

scientific article published on 20 April 2011

Effect of strong acid functional groups on electrode rise potential in capacitive mixing by double layer expansion.

scientific article published in December 2014

Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF).

scientific article published on 12 January 2016

Embrittlement of metal by solute segregation-induced amorphization

scientific article published on 16 April 2010

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.

scientific article published on 12 March 2009

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.

scientific article

Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

scientific article published on 10 January 2017

First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface.

scientific article

Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions

scientific article published on 22 May 2013

From cellulose to kerogen: molecular simulation of a geological process.

scientific article published on 10 October 2017

Fullerenes generated from porous structures

scientific article published on 27 October 2014

Global optimization of parameters in the reactive force field ReaxFF for SiOH.

scientific article published on 15 July 2013

Graphene reinforced carbon fibers

scientific article published on 24 April 2020

Growth of Stable Surface Oxides on Pt(111) at Near-Ambient Pressures

scientific article published on 25 January 2017

High-pressure melting curve of hydrogen

scientific article published in November 2008

Hydration of calcium oxide surface predicted by reactive force field molecular dynamics

scientific article published on 22 February 2012

Hydration of copper(II): new insights from density functional theory and the COSMO solvation model.

scientific article

Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy.

scientific article published in December 2014

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase.

scientific article published on 22 March 2018

Inactivation of the Endotoxic Biomolecule Lipid A by Oxygen Plasma Species: A Reactive Molecular Dynamics Study

Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel.

scientific article published in March 2009

Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field

scientific article published on 13 December 2011

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

article

Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study.

scientific article published on 2 December 2015

Investigating the Accuracy of Water Models through the Van Hove Correlation Function

scientific article published on 13 September 2021

Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations

scientific article published on 10 September 2018

Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite

scientific article published on 25 March 2013

Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils

scientific article published on 28 May 2014

Linearly concatenated cyclobutane lipids form a dense bacterial membrane

scientific article

Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive molecular dynamics. ⬇️

scientific article published on 7 January 2015

Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

scientific article published on 01 May 2020

Machine Learning-Assisted Hybrid ReaxFF Simulations

scientific article published on 14 October 2021

Mechanical properties of amorphous LixSi alloys: a reactive force field study

Mechanisms of oriented attachment of TiO2 nanocrystals in vacuum and humid environments: reactive molecular dynamics.

scientific article

Modeling and in Situ Probing of Surface Reactions in Atomic Layer Deposition

scientific article published on 5 April 2017

Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo

scientific article published on December 2014

Modeling the sorption dynamics of NaH using a reactive force field

scientific article

Molecular dynamics based chemistry models of hypervelocity collisions of O(3P) + SO2(X, 1A1) in DSMC.

scientific article published on January 2013

Molecular dynamics simulations of laser-induced incandescence of soot using an extended ReaxFF reactive force field.

scientific article

Molecular dynamics simulations of stability of metal-organic frameworks against H2O using the ReaxFF reactive force field

scientific article published on 01 July 2010

Molecular dynamics simulations of the interactions between platinum clusters and carbon platelets

scientific article published on 25 January 2008

Molecular dynamics simulations of water/mucus partition coefficients for feeding stimulants in fish and the implications for olfaction

scientific article

Molecular dynamics studies to understand the mechanism of heat accommodation in homogeneous condensing flow of carbon dioxide

scientific article published in August 2011

Molecular-dynamics-based study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field.

scientific article

Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field

scientific article

Multiscale modeling of interaction of alane clusters on Al(111) surfaces: a reactive force field and infrared absorption spectroscopy approach

scientific article published on 01 February 2010

Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects

scientific article published on 17 December 2012

Optimization and application of lithium parameters for the reactive force field, ReaxFF.

scientific article published in May 2005

Optimization of the Reax force field for the lithium-oxygen system using a high fidelity charge model

scientific article published on 01 August 2020

Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I

scholarly article by David A. Newsome et al published 19 July 2012 in Journal of Physical Chemistry C

Oxidation-assisted ductility of aluminium nanowires.

scientific article published on 2 June 2014

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

article

Parameterization of reactive force field: dynamics of the [Nb6O19H(x)]((8-x)-) Lindqvist polyoxoanion in bulk water.

scientific article published in March 2013

Parametrization of a reactive force field for aluminum hydride

scientific article published on 01 July 2009

Peel-and-stick: mechanism study for efficient fabrication of flexible/transparent thin-film electronics

scientific article

Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes.

scientific article published in March 2018

Plasma-Induced Destruction of Bacterial Cell Wall Components: A Reactive Molecular Dynamics Simulation

article

Predicting Monolayer Oxide Stability over Low-Index Surfaces of TiO Polymorphs Using ab Initio Thermodynamics

scientific article published on 18 September 2018

Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory

scientific article published on 03 December 2018

Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

scientific article published in December 2008

Reactions of singly-reduced ethylene carbonate in lithium battery electrolytes: a molecular dynamics simulation study using the ReaxFF

scientific article published on 09 March 2012

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage

scientific article published in May 2015

Reactive Force Field for Liquid Hydrazoic Acid with Applications to Detonation Chemistry

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

article

Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation.

scientific article published in January 2013

Reactive dynamics study of hypergolic bipropellants: monomethylhydrazine and dinitrogen tetroxide.

scientific article

Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage

scientific article

Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems: ReaxFFHD development

scientific article published on 01 June 2020

Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

scientific article published on 10 December 2012

Reactive molecular dynamics study of chloride ion interaction with copper oxide surfaces in aqueous media

scientific article published on 07 March 2012

Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite.

scientific article published in September 2014

ReaxFF Parameter Optimization with Monte-Carlo and Evolutionary Algorithms: Guidelines and Insights

scientific article published on 12 November 2019

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

scientific article published on 6 November 2014

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal-organic framework.

scientific article published on 13 July 2012

ReaxFF molecular dynamics simulations of electrolyte-water systems at supercritical temperature

scientific article published on 01 May 2020

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials.

scientific article published on 22 December 2014

ReaxFF molecular dynamics study on the influence of temperature on adsorption, desorption and decomposition at the acetic acid/water/ZnO(10-10) interface enabling cold sintering

article

ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion.

scientific article published in May 2010

ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation

scientific article

ReaxFF reactive force field for solid oxide fuel cell systems with application to oxygen ion transport in yttria-stabilized zirconia

scientific article published on 19 March 2008

ReaxFF reactive force field for the Y-doped BaZrO3 proton conductor with applications to diffusion rates for multigranular systems

scientific article

ReaxFF(MgH) reactive force field for magnesium hydride systems

scientific article published in February 2005

ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations

scientific article published on 03 November 2020

ReaxFF:  A Reactive Force Field for Hydrocarbons

scientific article (publication date: October 2001)

Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study

scientific article published on 5 December 2017

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

scientific article published on June 2017

Self-assembly of SbCl3 and 1,4-dioxane: cubic structure connected by very weak bonds.

scientific article published in October 2009

Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation.

scientific article published on 13 January 2016

Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX ⬇️

scientific article published on August 28, 2003

Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

article

Simulation of titanium metal/titanium dioxide etching with chlorine and hydrogen chloride gases using the ReaxFF reactive force field

scientific article published on 26 June 2013

Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

scholarly article in Physical Review B, vol. 75 no. 13, April 2007

Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field

scientific article published in May 2005

Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF.

scientific article published on 5 January 2015

Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO<sub>2</sub>/Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> MXene Heterostructures

scientific article published on 18 December 2020

Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111).

scientific article published on 6 August 2015

Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field

scientific article published on 3 January 2017

The ReaxFF Monte Carlo reactive dynamics method for predicting atomistic structures of disordered ceramics: application to the Mo(3)VO(x) catalyst

scientific article published on 01 January 2009

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development

scientific article published in September 2005

Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

scientific article published in September 2005

Thermal decomposition of RDX from reactive molecular dynamics

article

Thermal decomposition of condensed-phase nitromethane from molecular dynamics from ReaxFF reactive dynamics

scientific article published on 04 May 2011

Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field.

scientific article published in August 2009

Thermodynamics of Alkanethiol Self-Assembled Monolayer Assembly on Pd Surfaces

scientific article published on 24 May 2018

Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals

scientific article

Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration

scientific article published on 01 January 2020

Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase

scientific article published on 02 July 2019

Tribochemical mechanism of amorphous silica asperities in aqueous environment: a reactive molecular dynamics study

scientific article published on 16 January 2015

Tunable nanomechanics of protein disulfide bonds in redox microenvironments

scientific article published on 13 September 2011

Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

scientific article published on 01 November 2019

Wafer-Scale Lateral Self-Assembly of Mosaic Ti<sub>3</sub>C<sub>2</sub>T<sub><i>x</i></sub> MXene Monolayer Films

scientific article published on 06 January 2021

Water-Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study

scientific article published on 30 July 2019

What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI<sub>3</sub>

scientific article published in 2022

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