DeCarlos Taylor
DeCarlos Taylor
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Zitiert von
Zitiert von
Blind test of density-functional-based methods on intermolecular interaction energies
DCE Taylor, JG Ángyán, G Galli, C Zhang, F Gygi, K Hirao, JW Song, ...
The Journal of chemical physics 145 (12), 2016
The effects of stoichiometry on the mechanical properties of icosahedral boron carbide under loading
DCE Taylor, JW McCauley, TW Wright
Journal of Physics: Condensed Matter 24 (50), 505402, 2012
A coarse-grain force field for RDX: Density dependent and energy conserving
JD Moore, BC Barnes, S Izvekov, M Lísal, MS Sellers, DCE Taylor, ...
The Journal of Chemical Physics 144 (10), 2016
A molecular dynamics study of 1, 1-diamino-2, 2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field
DCE Taylor, F Rob, BM Rice, R Podeszwa, K Szalewicz
Physical Chemistry Chemical Physics 13 (37), 16629-16636, 2011
Shock compression of boron carbide: A quantum mechanical analysis
DCE Taylor
Journal of the American Ceramic Society 98 (10), 3308-3318, 2015
Structural and electrical analysis of epitaxial 2D/3D vertical heterojunctions of monolayer MoS2 on GaN
TP O'Regan, D Ruzmetov, MR Neupane, RA Burke, AA Herzing, K Zhang, ...
Applied Physics Letters 111 (5), 2017
Intermolecular forces and molecular dynamics simulation of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) using symmetry adapted perturbation theory
DCE Taylor
The Journal of Physical Chemistry A 117 (16), 3507-3520, 2013
Surface binding of organophosphates on silica: comparing experiment and theory
DCE Taylor, K Runge, MG Cory, DS Burns, JL Vasey, JD Hearn, K Griffith, ...
The Journal of Physical Chemistry C 117 (6), 2699-2708, 2013
The transfer Hamiltonian: a tool for large scale simulations with quantum mechanical forces
CE Taylor, MG Cory, RJ Bartlett, W Thiel
Computational materials science 27 (1-2), 204-211, 2003
Machine learning of energetic material properties
BC Barnes, DC Elton, Z Boukouvalas, DCE Taylor, WD Mattson, MD Fuge, ...
arXiv preprint arXiv:1807.06156, 2018
Investigations of the intermolecular forces between RDX and polyethylene by force–distance spectroscopy and molecular dynamics simulations
DE Taylor, KE Strawhecker, ER Shanholtz, DC Sorescu, RC Sausa
The Journal of Physical Chemistry A 118 (27), 5083-5097, 2014
Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study
DCE Taylor
Journal of Applied Physics 116 (5), 2014
Density functional theory and evolution algorithm calculations of elastic properties of AlON
IG Batyrev, DE Taylor, GA Gazonas, JW McCauley
Journal of Applied Physics 115 (2), 2014
Application of transfer Hamiltonian quantum mechanics to multi‐scale modeling
A Mallik, DCE Taylor, K Runge, JW Dufty
International journal of quantum chemistry 100 (6), 1019-1025, 2004
Quantum-informed multiscale M&S for energetic materials
DCE Taylor, BM Rice
Advances in Quantum Chemistry 69, 171-219, 2014
First principles calculation of stress induced amorphization in armor ceramics
DE Taylor, TW Wright, JW McCauley
Army Research Laboratory, 2011
Binding of Small Molecules to a Silica Surface: Comparing Experimental and Theoretical Results
DCE Taylor, K Runge, MG Cory, DS Burns, JL Vasey, JD Hearn, ...
The Journal of Physical Chemistry C 115 (50), 24734-24742, 2011
A comparison of primary and secondary hydrogen abstraction from organophosphates by hydroxyl radical
DS Burns, MG Cory, DE Taylor, SW Bunte, K Runge, JL Vasey
International Journal of Chemical Kinetics 45 (3), 187-201, 2013
Study of the effect of hydration on the tensile strength of a silica nanotube
DCE Taylor, K Runge, RJ Bartlett*
Molecular Physics 103 (15-16), 2019-2026, 2005
Theoretical methodology for prediction of tropospheric oxidation of dimethyl phosphonate and dimethyl methylphosphonate
MG Cory, DCE Taylor, SW Bunte, K Runge, JL Vasey, DS Burns
The Journal of Physical Chemistry A 115 (10), 1946-1954, 2011
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