| 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 | 5085 | 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 | 1986 | 2008 |
| 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 (1), 1-14, 2016 | 1296 | 2016 |
| 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 | 926 | 2003 |
| Crenarchaeol JSS Damsté, S Schouten, EC Hopmans, ACT Van Duin, JAJ Geenevasen Journal of lipid research 43 (10), 1641-1651, 2002 | 675 | 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 | 602 | 2003 |
| Linearly concatenated cyclobutane lipids form a dense bacterial membrane JS Sinninghe Damsté, M Strous, WIC Rijpstra, EC Hopmans, ... Nature 419 (6908), 708-712, 2002 | 528 | 2002 |
| 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 | 491 | 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 | 476 | 2010 |
| 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 | 476 | 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 | 463 | 2005 |
| 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 | 356 | 2009 |
| 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 | 343 | 2010 |
| Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field F Castro-Marcano, AM Kamat, MF Russo Jr, ACT van Duin, JP Mathews Combustion and Flame 159 (3), 1272-1285, 2012 | 308 | 2012 |
| 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 | 306 | 2011 |
| 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 | 296 | 2004 |
| 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 | 295 | 2006 |
| 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 | 277 | 2009 |
| 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 | 269 | 2005 |
| Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties H Manzano, S Moeini, F Marinelli, ACT Van Duin, FJ Ulm, RJM Pellenq Journal of the American Chemical Society 134 (4), 2208-2215, 2012 | 262 | 2012 |
William A GoddardProfessor Chemistry, Materials Science, Applied Physics在 caltech.edu 的电子邮件经过验证
