Adri van Duin - Google Scholar

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William A GoddardProfessor Chemistry, Materials Science, Applied PhysicsVerified email at caltech.edu
Yun Kyung ShinPennsylvania State UniversityVerified email at psu.edu
Erik C. NeytsAssociate Professor Chemistry - University of AntwerpVerified email at uantwerpen.be
Siddharth DasguptaManaging Director, NSF Center for Chemical Innovation: Solar Fuels, CaltechVerified email at caltech.edu
Annemie BogaertsFull professor Chemistry, University of AntwerpVerified email at uantwerpen.be
Michael J. JanikProfessor of Chemical Engineering, Pennsylvania State UniversityVerified email at psu.edu
Muralikrishna RajuPostdoctoral Scholar in Mechanical Engineering, Stanford UniversityVerified email at stanford.edu
Alejandro StrachanProfessor of Materials Engineering, Purdue UniversityVerified email at purdue.edu
Alireza OstadhosseinStanford UniversityVerified email at stanford.edu
Thomas P SenftleAssistant Professor, ChBE, Rice UniversityVerified email at rice.edu
Jonathan E. MuellerPostdoctoral fellow, University of UlmVerified email at uni-ulm.de
Kaushik JoshiResearch Associate, University of VirginiaVerified email at virginia.edu
Chenyu ZouPhD Mech Engr, Seismic imager at CGGVeritasVerified email at cgg.com
Osvalds VernersFaculty of Civil Engineering and Geosciences, TU DelftVerified email at tudelft.nl
Sriram Goverapet SrinivasanGraduate student at Penn State UniversityVerified email at psu.edu
James KubickiProfessor of Geological Sciences, University of Texas at El PasoVerified email at utep.edu
Sang Soo HanPrincipal Research Scientist, Korea Institute of Science and TechnologyVerified email at kist.re.kr
Umedjon KhalilovPhD, University of AntwerpVerified email at uantwerpen.be
Priya VashishtaProfessor Materials Science, University of Southern CaliforniaVerified email at usc.edu
Ken-ichi NomuraUniversity of Southern CaliforniaVerified email at usc.edu

Adri van Duin

Professor of Mechanical Engineering, Penn State University

Verified email at psu.edu - Homepage

ReaxFF Computational chemistry combustion catalysis material failure


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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	3484	2001
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	1272	2008
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	750	2003
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	572	2002
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	559	2016
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	509	2003
Linearly concatenated cyclobutane lipids form a dense bacterial membrane JSS Damsté, M Strous, WIC Rijpstra, EC Hopmans, JAJ Geenevasen, ... Nature 419 (6908), 708-712, 2002	454	2002
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	401	2005
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	388	2005
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	356	2010
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	354	2005
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	297	2009
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	258	2006
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	251	2010
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	248	2004
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	240	2005
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	217	2011
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	202	2009
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	196	2009
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	187	1994

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