Follow
Adri van Duin
Adri van Duin
Distinguished Professor of Mechanical Engineering, Penn State University
Verified email at psu.edu - Homepage
Title
Cited by
Cited by
Year
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
59712001
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
23772008
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
17032016
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
10362003
Crenarchaeol
JSS Damsté, S Schouten, EC Hopmans, ACT Van Duin, JAJ Geenevasen
Journal of lipid research 43 (10), 1641-1651, 2002
7162002
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
6592003
Linearly concatenated cyclobutane lipids form a dense bacterial membrane
JS Sinninghe Damsté, M Strous, WIC Rijpstra, EC Hopmans, ...
Nature 419 (6908), 708-712, 2002
5572002
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), 2010
5542010
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
5262005
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
5042005
Thermal decomposition of RDX from reactive molecular dynamics
A Strachan, EM Kober, ACT Van Duin, J Oxgaard, WA Goddard
The Journal of chemical physics 122 (5), 2005
4982005
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
3982009
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
3852010
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
3662012
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
3382011
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
3162009
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
3142004
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
3042012
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
2982006
Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene
SG Srinivasan, ACT Van Duin, P Ganesh
The Journal of Physical Chemistry A 119 (4), 571-580, 2015
2972015
The system can't perform the operation now. Try again later.
Articles 1–20