Adri van Duin
Adri van Duin
Professor of Mechanical Engineering, Penn State University
Verified email at psu.edu - Homepage
TitleCited byYear
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
31852001
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
11492008
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
7122003
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
5552002
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
4792003
Linearly concatenated cyclobutane lipids form a dense bacterial membrane
JSS Damste, M Strous, WIC Rijpstra, EC Hopmans, JAJ Geenevasen, ...
Nature 419 (6908), 708, 2002
4452002
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
4342016
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
3882005
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
3572005
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
3372010
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
3372005
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
2842009
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
2532004
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
2522006
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
2332005
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
2222010
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
2012011
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
1842009
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
1802009
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
1761994
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Articles 1–20