All Stories

  1. Iodine recombination in xenon solvent: Clusters in the gas to liquid-like state transition

    Article • The Journal of Chemical Physics, May 2025, American Institute of Physics

    Dr Adri van Duin

  2. ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure

    Article • The Journal of Chemical Physics, May 2025, American Institute of Physics

    Dr Adri van Duin

  3. Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion

    Article • The Journal of Chemical Physics, December 2021, American Institute of Physics

    Dr Adri van Duin

  4. Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

    Article • The Journal of Chemical Physics, January 2021, American Institute of Physics

    Dr Adri van Duin

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

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    Dr Adri van Duin

  6. ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Dr Adri van Duin

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

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Dr Adri van Duin, Dr. Boryann (Bor Yann) Liaw

  8. ReaxFF reactive force field for molecular dynamics simulations of liquid Cu and Zr metals

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Dr Adri van Duin

  9. Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

    Article • Molecular Simulation, August 2019, Taylor & Francis

    Dr Adri van Duin, Karthik Ganeshan

  10. Structure–Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts

    Article • April 2016, Taylor & Francis

    Dr Adri van Duin

  11. ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Adri van Duin

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

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Adri van Duin

  13. Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential

    Article • Catalysis Communications, July 2014, Elsevier

    Dr Adri van Duin

  14. Molecular Dynamics Studies of Thermal Accommodation on Carbon Surfaces

    Article • June 2014, American Institute of Aeronautics and Astronautics (AIAA)

    Dr Adri van Duin

  15. BGK and MD Simulations of H2O Supersonic Condensed Jets

    Article • June 2014, American Institute of Aeronautics and Astronautics (AIAA)

    Dr Adri van Duin

  16. Oxidation-assisted ductility of aluminium nanowires

    Article • Nature Communications, June 2014, Springer Science + Business Media

    Dr Adri van Duin

  17. Influence of Hydroxyls on Pd Atom Mobility and Clustering on Rutile TiO2(011)-2 × 1

    Article • ACS Nano, May 2014, American Chemical Society (ACS)

    Dr Adri van Duin

  18. Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

    Article • Nano Letters, March 2014, American Chemical Society (ACS)

    Dr Adri van Duin

  19. A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, February 2014, American Chemical Society (ACS)

    Dr Adri van Duin

  20. Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations

    Article • Physical Review B, January 2014, American Physical Society (APS)

    Dr Adri van Duin

  21. Development of DSMC Chemistry Models for Nitrogen Collisions Using Accurate Theoretical Calculations

    Article • January 2014, American Institute of Aeronautics and Astronautics (AIAA)

    Dr Adri van Duin, Dr Tong Zhu

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Adri van Duin

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr Adri van Duin

  24. Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Dr Adri van Duin

  25. Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

    Article • The Journal of Physical Chemistry Letters, October 2013, American Chemical Society (ACS)

    Dr Adri van Duin

  26. Peel-and-Stick: Mechanism Study for Efficient Fabrication of Flexible/Transparent Thin-film Electronics

    Article • Scientific Reports, October 2013, Springer Science + Business Media

    Dr Adri van Duin

  27. Lithiation induced corrosive fracture in defective carbon nanotubes

    Article • Applied Physics Letters, October 2013, American Institute of Physics

    Dr Adri van Duin

  28. 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 • Journal of Physics D Applied Physics, September 2013, Institute of Physics Publishing

    Professor Erik C. Neyts, Dr Adri van Duin

  29. Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

    Article • The Journal of Chemical Physics, July 2013, American Institute of Physics

    Dr Adri van Duin

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

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Dr Adri van Duin

  31. Reactive Potentials for Advanced Atomistic Simulations

    Article • Annual Review of Materials Science, July 2013, Annual Reviews

    Dr Adri van Duin

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

    Article • Journal of Computational Chemistry, June 2013, Wiley

    Dr Adri van Duin

  33. Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

    Article • Langmuir, June 2013, American Chemical Society (ACS)

    Dr Adri van Duin

  34. Investigation of Fluorinated Amides for Solid–Electrolyte Interphase Stabilization in Li–O2 Batteries Using Amide-Based Electrolytes

    Article • The Journal of Physical Chemistry C, May 2013, American Chemical Society (ACS)

    Dr Adri van Duin

  35. ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

    Article • The Journal of Physical Chemistry C, May 2013, American Chemical Society (ACS)

    Dr Adri van Duin

  36. Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations

    Article • Combustion and Flame, April 2013, Elsevier

    Dr Adri van Duin

  37. Thermal properties of fluorinated graphene

    Article • Physical Review B, March 2013, American Physical Society (APS)

    Dr Adri van Duin

  38. Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite

    Article • Energy & Fuels, March 2013, American Chemical Society (ACS)

    Dr Adri van Duin

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

    Article • The Journal of Physical Chemistry C, March 2013, American Chemical Society (ACS)

    Professor Erik C. Neyts, Dr Adri van Duin, Dr. Ramses Snoeckx

  40. High-Temperature Oxidation of SiC-Based Composite: Rate Constant Calculation from ReaxFF MD Simulations, Part II

    Article • The Journal of Physical Chemistry C, March 2013, American Chemical Society (ACS)

    Dr Adri van Duin

  41. Oxidation induced softening in Al nanowires

    Article • Applied Physics Letters, February 2013, American Institute of Physics

    Dr Adri van Duin

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

    Article • The Journal of Chemical Physics, January 2013, American Institute of Physics

    Dr Adri van Duin

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

    Article • The Journal of Chemical Physics, January 2013, American Institute of Physics

    Dr Adri van Duin

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

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Adri van Duin

  45. ReaxFF: A Reactive Force Field for the Simulation of Biomolecules and Proteins.

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Peter Fristrup, Dr Adri van Duin, Dr Alessandro Corozzi, Susanna Monti

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

    Article • Nanoscale, January 2013, Royal Society of Chemistry

    Professor Erik C. Neyts, Dr Adri van Duin

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

    Article • Nanoscale, January 2013, Royal Society of Chemistry

    Professor Erik C. Neyts, Dr Adri van Duin

  48. REACTIVE FORCE FIELDS: CONCEPTS OF REAXFF AND APPLICATIONS TO HIGH-ENERGY MATERIALS

    Article • International Journal of Energetic Materials and Chemical Propulsion, January 2013, Begell House

    Dr Adri van Duin

  49. Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis

    Article • Catalysis Science & Technology, January 2013, Royal Society of Chemistry

    Dr Adri van Duin, Professor Joost Reek

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

    Article • The Journal of Physical Chemistry C, December 2012, American Chemical Society (ACS)

    Dr Adri van Duin

  51. Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide

    Article • The Journal of Physical Chemistry B, November 2012, American Chemical Society (ACS)

    Dr Adri van Duin

  52. Ab initiobased multiscale modeling of alloy surface segregation

    Article • Journal of Physics Condensed Matter, November 2012, Institute of Physics Publishing

    Dr Adri van Duin

  53. Oxidation of Silicon Carbide by O2and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I

    Article • The Journal of Physical Chemistry C, July 2012, American Chemical Society (ACS)

    Dr Adri van Duin

  54. Reactive molecular dynamics study of Mo-based alloys under high-pressure, high-temperature conditions

    Article • Journal of Applied Physics, July 2012, American Institute of Physics

    Dr Adri van Duin

  55. Analysis of Molecular Dynamics Based Chemistry Models for DSMC Simulation of the Atmosphere of Io

    Article • June 2012, American Institute of Aeronautics and Astronautics (AIAA)

    Dr Adri van Duin

  56. Chemomechanics control of tearing paths in graphene

    Article • Physical Review B, May 2012, American Physical Society (APS)

    Dr Adri van Duin

  57. Variable charge many-body interatomic potentials

    Article • MRS Bulletin, May 2012, Springer Science + Business Media

    Dr Adri van Duin

  58. Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

    Article • Combustion and Flame, March 2012, Elsevier

    Dr Adri van Duin

  59. Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

    Article • Langmuir, February 2012, American Chemical Society (ACS)

    Dr Adri van Duin

  60. Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

    Article • Surface Science, February 2012, Elsevier

    Dr Adri van Duin

  61. Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

    Article • Journal of the American Chemical Society, February 2012, American Chemical Society (ACS)

    Dr Adri van Duin

  62. Development of a Chemistry Model for DSMC Simulation of the Atmosphere of Io

    Article • January 2012, American Institute of Aeronautics and Astronautics (AIAA)

    Dr Adri van Duin

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

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr Adri van Duin

  64. Development of a chemistry model for DSMC simulation of the atmosphere of Io using molecular dynamics

    Article • January 2012, American Institute of Physics

    Dr Adri van Duin

  65. Tunable nanomechanics of protein disulfide bonds in redox microenvironments

    Article • Journal of the Mechanical Behavior of Biomedical Materials, January 2012, Elsevier

    Dr Adri van Duin

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

    Article • Journal of the American Chemical Society, December 2011, American Chemical Society (ACS)

    Professor Erik C. Neyts, Dr Adri van Duin

  67. Influence of surface orientation and defects on early-stage oxidation and ultrathin oxide growth on pure copper

    Article • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, November 2011, Taylor & Francis

    Dr Adri van Duin

  68. Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses

    Article • Materials Letters, November 2011, Elsevier

    Dr Adri van Duin

  69. Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field

    Article • The Journal of Physical Chemistry A, October 2011, American Chemical Society (ACS)

    Dr Adri van Duin

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

    Article • Journal of the American Chemical Society, October 2011, American Chemical Society (ACS)

    Professor Erik C. Neyts, Dr Adri van Duin

  71. Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

    Article • Journal of Power Sources, October 2011, Elsevier

    Dr Adri van Duin

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

    Article • The Journal of Chemical Physics, August 2011, American Institute of Physics

    Dr Adri van Duin

  73. Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, July 2011, Elsevier

    Dr Adri van Duin

  74. Atomistic insights into aqueous corrosion of copper

    Article • The Journal of Chemical Physics, June 2011, American Institute of Physics

    Dr Adri van Duin

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

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Dr Adri van Duin, Dr. Stephan Irle

  76. Effect of Formic Acid Addition on Water Cluster Stability and Structure

    Article • The Journal of Physical Chemistry A, April 2011, American Chemical Society (ACS)

    Dr Adri van Duin

  77. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface

    Article • The Journal of Physical Chemistry C, April 2011, American Chemical Society (ACS)

    Dr Adri van Duin

  78. The utility of coal molecular models

    Article • Fuel Processing Technology, April 2011, Elsevier

    Dr Adri van Duin

  79. FFopt: An Automated Molecular Dynamics Force Field Parameter Optimization

    Article • Biophysical Journal, February 2011, Elsevier

    Dr Adri van Duin

  80. Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

    Article • The Journal of Physical Chemistry A, January 2011, American Chemical Society (ACS)

    Dr Adri van Duin

  81. A reactive force field for aqueous-calcium carbonate systems

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Adri van Duin

  82. Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

    Article • The Journal of Physical Chemistry B, December 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  83. ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

    Article • Catalysis Today, November 2010, Elsevier

    Dr Adri van Duin

  84. Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field

    Article • The Journal of Physical Chemistry A, November 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  85. Competing, Coverage-Dependent Decomposition Pathways for C2HySpecies on Nickel (111)

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  86. Modeling High Rate Impact Sensitivity of Perfect RDX and HMX Crystals by ReaxFF Reactive Dynamics

    Article • Journal of Energetic Materials, October 2010, Taylor & Francis

    Dr Adri van Duin

  87. Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations

    Article • ACS Nano, October 2010, American Chemical Society (ACS)

    Professor Erik C. Neyts, Dr Adri van Duin

  88. Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

    Article • The Journal of Physical Chemistry A, August 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  89. A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia

    Article • Surface Science, August 2010, Elsevier

    Dr Adri van Duin

  90. Reactive forcefield for simulating gold surfaces and nanoparticles

    Article • Physical Review B, June 2010, American Physical Society (APS)

    Dr Adri van Duin

  91. Strategies for modeling diverse chemical reactions in molecular dynamics simulations of cluster bombardment

    Article • Surface and Interface Analysis, May 2010, Wiley

    Dr Adri van Duin

  92. Development of a Transferable Reactive Force Field for Cobalt

    Article • The Journal of Physical Chemistry A, May 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  93. A reactive molecular dynamics simulation of the silica-water interface

    Article • The Journal of Chemical Physics, May 2010, American Institute of Physics

    Dr Adri van Duin

  94. Embrittlement of Metal by Solute Segregation-Induced Amorphization

    Article • Physical Review Letters, April 2010, American Physical Society (APS)

    Dr Adri van Duin

  95. ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

    Article • The Journal of Physical Chemistry A, April 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  96. Modification of Active Sites on YSZ(111) by Yttria Segregation

    Article • The Journal of Physical Chemistry C, March 2010, American Chemical Society (ACS)

    Dr Adri van Duin

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

    Article • The Journal of Chemical Physics, February 2010, American Institute of Physics

    Dr Adri van Duin

  98. Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride

    Article • The Journal of Physical Chemistry A, February 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  99. Unraveling Structural Models of Graphite Fluorides by Density Functional Theory Calculations

    Article • Chemistry of Materials, February 2010, American Chemical Society (ACS)

    Dr Adri van Duin

  100. Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

    Article • The Journal of Physical Chemistry C, February 2010, American Chemical Society (ACS)

    Dr Adri van Duin, Professor Magnus Rønning

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

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Dr Adri van Duin

  102. Analysis of Thermal Transport in Zinc Oxide Nanowires Using Molecular-Dynamics Simulations With the ReaxFF Reactive Force-Field

    Article • January 2010, ASME International

    Dr Adri van Duin

  103. Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces

    Article • Journal of Materials Chemistry, January 2010, Royal Society of Chemistry

    Dr Adri van Duin

  104. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

    Article • Organic Geochemistry, December 2009, Elsevier

    Dr Adri van Duin

  105. Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface

    Article • The Journal of Physical Chemistry C, October 2009, American Chemical Society (ACS)

    Dr Adri van Duin

  106. Using Ionic Liquids in Selective Hydrocarbon Conversion Processes

    Article • September 2009, Office of Scientific and Technical Information (OSTI)

    Dr Adri van Duin

  107. Self-Assembly of SbCl3 and 1,4-Dioxane: Cubic Structure Connected by Very Weak Bonds

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Dr Adri van Duin

  108. The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOxCatalyst

    Article • Angewandte Chemie, September 2009, Wiley

    Dr Adri van Duin

  109. Parametrization of a reactive force field for aluminum hydride

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Dr Adri van Duin

  110. Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

    Article • The Journal of Physical Chemistry B, July 2009, American Chemical Society (ACS)

    Dr Adri van Duin

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

    Article • The Journal of Physical Chemistry A, June 2009, American Chemical Society (ACS)

    Dr Adri van Duin

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

    Article • Journal of Chemical Theory and Computation, March 2009, American Chemical Society (ACS)

    Dr Adri van Duin

  113. Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

    Article • Organic Geochemistry, March 2009, Elsevier

    Dr Adri van Duin

  114. Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    Dr Adri van Duin

  115. High-pressure melting curve of hydrogen

    Article • The Journal of Chemical Physics, November 2008, American Institute of Physics

    Dr Adri van Duin

  116. ReaxFF Reactive Force Field for the Y-Doped BaZrO3 Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

    Article • The Journal of Physical Chemistry A, October 2008, American Chemical Society (ACS)

    Dr Adri van Duin

  117. Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model

    Article • The Journal of Physical Chemistry A, September 2008, American Chemical Society (ACS)

    Dr Adri van Duin

  118. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)

    Article • Molecular Simulation, September 2008, Taylor & Francis

    Dr Adri van Duin

  119. Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field

    Article • The Journal of Physical Chemistry C, July 2008, American Chemical Society (ACS)

    Dr Adri van Duin, Professor Magnus Rønning

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

    Article • The Journal of Physical Chemistry C, July 2008, American Chemical Society (ACS)

    Dr Adri van Duin

  121. Modeling the sorption dynamics of NaH using a reactive force field

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Dr Adri van Duin

  122. ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia

    Article • The Journal of Physical Chemistry A, March 2008, American Chemical Society (ACS)

    Dr Adri van Duin

  123. A reactive force field (ReaxFF) for zinc oxide

    Article • Surface Science, March 2008, Elsevier

    Dr Adri van Duin

  124. Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

    Article • The Journal of Physical Chemistry A, January 2008, American Chemical Society (ACS)

    Dr Adri van Duin, Professor Magnus Rønning

  125. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

    Article • The Journal of Physical Chemistry A, January 2008, American Chemical Society (ACS)

    Dr Adri van Duin

  126. Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals

    Article • Physical Review Letters, October 2007, American Physical Society (APS)

    Dr Adri van Duin

  127. Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation

    Article • Physical Review Letters, October 2007, American Physical Society (APS)

    Dr Adri van Duin

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

    Article • Physical Review B, April 2007, American Physical Society (APS)

    Dr Adri van Duin

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

    Article • Physical Review Letters, March 2006, American Physical Society (APS)

    Dr Adri van Duin

  130. Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field

    Article • The Journal of Physical Chemistry B, February 2006, American Chemical Society (ACS)

    Dr Adri van Duin, Dion Vlachos

  131. Quantization of crack speeds in dynamic fracture of silicon: Multiparadigm ReaxFF modeling

    Article • MRS Proceedings, January 2006, Springer Science + Business Media

    Dr Adri van Duin

  132. Enhanced Power Stability for Proton Conducting Solid Oxides Fuel Cells

    Article • December 2005, Office of Scientific and Technical Information (OSTI)

    Dr Adri van Duin

  133. Mechanical properties of connected carbon nanorings via molecular dynamics simulation

    Article • Physical Review B, August 2005, American Physical Society (APS)

    Dr Adri van Duin

  134. Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide

    Article • Journal of the American Chemical Society, July 2005, American Chemical Society (ACS)

    Dr Adri van Duin

  135. Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF

    Article • The Journal of Physical Chemistry A, May 2005, American Chemical Society (ACS)

    Dr Adri van Duin

  136. Thermal decomposition of RDX from reactive molecular dynamics

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Dr Adri van Duin

  137. Formation of water at a Pt(111) surface: A study using the reactive force field (ReaxFF)

    Article • MRS Proceedings, January 2005, Springer Science + Business Media

    Dr Adri van Duin

  138. Multi-paradigm multi-scale modeling of dynamical crack propagation in silicon using the ReaxFF reactive force field

    Article • MRS Proceedings, January 2005, Springer Science + Business Media

    Dr Adri van Duin

  139. 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

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    Dr Adri van Duin

  140. Degradation of 5α-cholestane into dimethylperhydrophenanthrenes: an experimental and theoretical study

    Article • Organic Geochemistry, November 2004, Elsevier

    Dr Adri van Duin

  141. REACTIVE FORCE FIELDS FOR Y-DOPED BaZrO3 ELECTROLYTE AND NI-ANODE. POTENTIAL CATHODE MATERIALS FOR APPLICATION IN PROTON CERAMIC FUEL CELLS

    Article • October 2004, Office of Scientific and Technical Information (OSTI)

    Dr Adri van Duin

  142. DEVELOPING FIRST-PRINCIPLES REACTIVE FORCE FIELDS AND DENSIFICATION PROCESS FOR Y-DOPED BaZrO3 PROTON-CONDUCTING CERAMICS

    Article • April 2004, Office of Scientific and Technical Information (OSTI)

    Dr Adri van Duin

  143. Adhesion and nonwetting-wetting transition in the Al / α − Al 2 O 3 interface

    Article • Physical Review B, January 2004, American Physical Society (APS)

    Dr Adri van Duin

  144. Computational chemical investigation into isorenieratene cyclisation

    Article • Organic Geochemistry, April 2003, Elsevier

    Dr Adri van Duin

  145. Linearly concatenated cyclobutane lipids form a dense bacterial membrane

    Article • Nature, October 2002, Springer Science + Business Media

    Dr Adri van Duin, Professor Mike Jetten

  146. Xanthones—novel aromatic oxygen-containing compounds in crude oils

    Article • Organic Geochemistry, May 2002, Elsevier

    Dr Adri van Duin

  147. Original ReaxFF description

    Article • The Journal of Physical Chemistry A, September 2001, American Chemical Society (ACS)

    Dr Adri van Duin

  148. A computational chemical study of penetration and displacement of water films near mineral surfaces

    Article • Geochemical Transactions, January 2001, CrossRef

    Dr Adri van Duin

  149. Molecular dynamics investigation into the adsorption of organic compounds on kaolinite surfaces

    Article • Organic Geochemistry, January 2001, Elsevier

    Dr Adri van Duin

  150. Inadequate separation of saturate and monoaromatic hydrocarbons in crude oils and rock extracts by alumina column chromatography

    Article • Organic Geochemistry, July 2000, Elsevier

    Dr Adri van Duin

  151. The effects of conformational constraints on aspartic acid racemization

    Article • Organic Geochemistry, November 1998, Elsevier

    Dr Adri van Duin

  152. Application of molecular dynamics calculations in the prediction of dynamical molecular properties

    Article • Organic Geochemistry, November 1998, Elsevier

    Dr Adri van Duin

  153. Comparison of calculated equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; the importance of entropy calculations

    Article • Organic Geochemistry, February 1997, Elsevier

    Dr Adri van Duin

  154. Ring-shift isomerization of sym-octahydrophenanthrene into sym-octahydroanthracene. Effects of zeolite catalysts and equilibrium compositions

    Article • Catalysis Today, September 1996, Elsevier

    Dr Adri van Duin

  155. Novel aspects of the diagenesis of Δ7-5α-sterenes as revealed by a combined molecular mechanics calculations and laboratory simulations approach

    Article • Organic Geochemistry, May 1996, Elsevier

    Dr Adri van Duin

  156. Molecular mechanics calculation of the rotational barriers of 2,2′,6-trialkylbiphenyls to explain their GC-elution behaviour

    Article • Organic Geochemistry, May 1996, Elsevier

    Dr Adri van Duin

  157. Molecular mechanics force field for tertiary carbocations

    Article • Journal of the Chemical Society Faraday Transactions, January 1996, Royal Society of Chemistry

    Dr Adri van Duin

  158. Synthesis of Pt clusters in zeolite BEA. Effect of reduction rate on cluster size and location

    Article • Journal of the Chemical Society Faraday Transactions, January 1996, Royal Society of Chemistry

    Dr Adri van Duin

  159. Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation

    Article • Journal of the Chemical Society Faraday Transactions, January 1994, Royal Society of Chemistry

    Dr Adri van Duin

  160. Reactive Force Fields: Concepts of ReaxFF

    Article • Wiley

    Dr Adri van Duin

  161. Multiscale-Multiparadigm Modeling and Simulation of Nanometer Scale Systems and Processes for Nanomedical Applications

    Article • World Scientific Pub Co Pte Lt

    Dr Adri van Duin

  162. CHAPTER 4. Application of Computational Methods to Supported Metal–Oxide Catalysis

    Article • Royal Society of Chemistry

    Dr Adri van Duin