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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
64932001
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
25892008
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
19502016
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
10992003
Crenarchaeol
JSS Damsté, S Schouten, EC Hopmans, ACT Van Duin, JAJ Geenevasen
Journal of lipid research 43 (10), 1641-1651, 2002
7402002
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
6922003
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
5802010
Linearly concatenated cyclobutane lipids form a dense bacterial membrane
JS Sinninghe Damsté, M Strous, WIC Rijpstra, EC Hopmans, ...
Nature 419 (6908), 708-712, 2002
5742002
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
5412005
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
5252005
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
5192005
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
4672004
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
4162009
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
4032012
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
3992010
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
3662011
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
3442009
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
3282015
Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics
C Ashraf, ACT Van Duin
The Journal of Physical Chemistry A 121 (5), 1051-1068, 2017
3182017
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
3172012
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