Adri van Duin
Adri van Duin
Professor of Mechanical Engineering, Penn State University
Bestätigte E-Mail-Adresse bei psu.edu - Startseite
TitelZitiert vonJahr
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
25932001
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
8972008
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
6322003
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
5122002
Linearly concatenated cyclobutane lipids form a dense bacterial membrane
JSS Damsté, M Strous, WIC Rijpstra, EC Hopmans, JAJ Geenevasen, ...
Nature 419 (6908), 708, 2002
4232002
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
4222003
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
3592005
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
3182005
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
2972005
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
2742010
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
2462009
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
2432016
Adhesion and nonwetting-wetting transition in the Al/α− Al 2 O 3 interface
Q Zhang, T Çaǧın, A van Duin, WA Goddard III, Y Qi, LG Hector Jr
Physical Review B 69 (4), 045423, 2004
2402004
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
2372006
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
2242005
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
1852010
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
1681994
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
1672011
Predicting protein decomposition: the case of aspartic–acid racemization kinetics
MJ Collins, ER Waite, ACT Van Duin
Philosophical Transactions of the Royal Society of London. Series B …, 1999
1621999
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, EM Kober
The Journal of Physical Chemistry A 113 (40), 10619-10640, 2009
1572009
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