دنبال کردن
Adri van Duin
Adri van Duin
Distinguished Professor of Mechanical Engineering, Penn State University
ایمیل تأیید شده در psu.edu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
64642001
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
25752008
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
19342016
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
10982003
Crenarchaeol‏
JSS Damsté, S Schouten, EC Hopmans, ACT Van Duin, JAJ Geenevasen‏
Journal of lipid research 43 (10), 1641-1651, 2002‏
7412002
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
6912003
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
5812010
Linearly concatenated cyclobutane lipids form a dense bacterial membrane‏
JS Sinninghe Damsté, M Strous, WIC Rijpstra, EC Hopmans, ...‏
Nature 419 (6908), 708-712, 2002‏
5752002
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
5402005
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
5242005
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
5172005
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
4662004
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
4012012
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
3642011
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
3432009
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
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
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
3152017
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20