| ReaxFF: a reactive force field for hydrocarbons ACT Van Duin, S Dasgupta, F Lorant, WA Goddard The Journal of Physical Chemistry A 105 (41), 9396-9409, 2001 | 3095 | 2001 |
| ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation K Chenoweth, ACT Van Duin, WA Goddard The Journal of Physical Chemistry A 112 (5), 1040-1053, 2008 | 1104 | 2008 |
| ReaxFFSiO reactive force field for silicon and silicon oxide systems ACT Van Duin, A Strachan, S Stewman, Q Zhang, X Xu, WA Goddard The Journal of Physical Chemistry A 107 (19), 3803-3811, 2003 | 709 | 2003 |
| Crenarchaeol the characteristic core glycerol dibiphytanyl glycerol tetraether membrane lipid of cosmopolitan pelagic crenarchaeota JSS Damsté, S Schouten, EC Hopmans, ACT Van Duin, JAJ Geenevasen Journal of lipid research 43 (10), 1641-1651, 2002 | 546 | 2002 |
| Shock waves in high-energy materials: The initial chemical events in nitramine RDX A Strachan, ACT van Duin, D Chakraborty, S Dasgupta, WA Goddard III Physical Review Letters 91 (9), 098301, 2003 | 471 | 2003 |
| Linearly concatenated cyclobutane lipids form a dense bacterial membrane JSS Damste, M Strous, WIC Rijpstra, EC Hopmans, JAJ Geenevasen, ... Nature 419 (6908), 708, 2002 | 436 | 2002 |
| The ReaxFF reactive force-field: development, applications and future directions TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, ... npj Computational Materials 2, 15011, 2016 | 403 | 2016 |
| 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 … KD Nielson, ACT Van Duin, J Oxgaard, WQ Deng, WA Goddard The Journal of Physical Chemistry A 109 (3), 493-499, 2005 | 383 | 2005 |
| Thermal decomposition of RDX from reactive molecular dynamics A Strachan, EM Kober, ACT Van Duin, J Oxgaard, WA Goddard III The Journal of chemical physics 122 (5), 054502, 2005 | 349 | 2005 |
| Simulations on the thermal decomposition of a poly (dimethylsiloxane) polymer using the ReaxFF reactive force field K Chenoweth, S Cheung, ACT Van Duin, WA Goddard, EM Kober Journal Of The American Chemical Society 127 (19), 7192-7202, 2005 | 333 | 2005 |
| A reactive molecular dynamics simulation of the silica-water interface JC Fogarty, HM Aktulga, AY Grama, ACT Van Duin, SA Pandit The Journal of chemical physics 132 (17), 174704, 2010 | 326 | 2010 |
| Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters VS Bryantsev, MS Diallo, ACT Van Duin, WA Goddard III Journal of Chemical Theory and Computation 5 (4), 1016-1026, 2009 | 277 | 2009 |
| Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field MJ Buehler, ACT Van Duin, WA Goddard III Physical review letters 96 (9), 095505, 2006 | 254 | 2006 |
| Adhesion and nonwetting-wetting transition in the interface Q Zhang, T Çaǧın, A Van Duin, WA Goddard III, Y Qi, LG Hector Jr Physical Review B 69 (4), 045423, 2004 | 253 | 2004 |
| ReaxFFMgH reactive force field for magnesium hydride systems S Cheung, WQ Deng, ACT Van Duin, WA Goddard The Journal of Physical Chemistry A 109 (5), 851-859, 2005 | 232 | 2005 |
| Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel JE Mueller, ACT Van Duin, WA Goddard III The Journal of Physical Chemistry C 114 (11), 4939-4949, 2010 | 221 | 2010 |
| Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study SP Kim, ACT Van Duin, VB Shenoy Journal of Power Sources 196 (20), 8590-8597, 2011 | 195 | 2011 |
| 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 … L Zhang, SV Zybin, ACT Van Duin, S Dasgupta, WA Goddard III, ... The Journal of Physical Chemistry A 113 (40), 10619-10640, 2009 | 182 | 2009 |
| Delft molecular mechanics: a new approach to hydrocarbon force fields. Inclusion of a geometry-dependent charge calculation ACT van Duin, JMA Baas, B Van De Graaf Journal of the Chemical Society, Faraday Transactions 90 (19), 2881-2895, 1994 | 177 | 1994 |
| Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel K Chenoweth, ACT Van Duin, S Dasgupta, WA Goddard Iii The Journal of Physical Chemistry A 113 (9), 1740-1746, 2009 | 173 | 2009 |
William A GoddardProfessor Chemistry, Materials Science, Applied PhysicsVerified email at caltech.edu
