Adri van Duin
Adri van Duin
Distinguished Professor of Mechanical Engineering, Penn State University
Zweryfikowany adres z psu.edu - Strona główna
Tytuł
Cytowane przez
Cytowane przez
Rok
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
41832001
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
15792008
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
8532016
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
8132003
Crenarchaeol
JSS Damsté, S Schouten, EC Hopmans, ACT Van Duin, JAJ Geenevasen
Journal of lipid research 43 (10), 1641-1651, 2002
6282002
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
5492003
Linearly concatenated cyclobutane lipids form a dense bacterial membrane
JSS Damste, M Strous, WIC Rijpstra, EC Hopmans, JAJ Geenevasen, ...
Nature 419 (6908), 708-712, 2002
4822002
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
4522005
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
4202005
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
4022010
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
4012005
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
3262009
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
2902010
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
2822006
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
2702004
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
2572005
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
2562011
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
2382012
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
2272009
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
2242012
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