| 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 | 126 | 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 | 82 | 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 | 74 | 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 | 59 | 2011 |
| Shock compression of boron carbide: a quantum mechanical analysis DCE Taylor Journal of the American Ceramic Society 98 (10), 3308-3318, 2015 | 51 | 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 | 37 | 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 | 35 | 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 | 28 | 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 | 27 | 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 | 25 | 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 | 25 | 2014 |
| Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study DCE Taylor Journal of Applied Physics 116 (5), 2014 | 24 | 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 | 21 | 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 | 16 | 2004 |
| Quantum-informed multiscale M&S for energetic materials DCE Taylor, BM Rice Advances in Quantum Chemistry 69, 171-219, 2014 | 15 | 2014 |
| First principles calculation of stress induced amorphization in armor ceramics DE Taylor, TW Wright, JW McCauley Army Research Laboratory, 2011 | 14 | 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 | 13 | 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 | 10 | 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 | 10 | 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 | 9 | 2011 |
