| UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations AK Rappé, CJ Casewit, KS Colwell, WA Goddard III, WM Skiff Journal of the American chemical society 114 (25), 10024-10035, 1992 | 7651 | 1992 |
| DREIDING: a generic force field for molecular simulations SL Mayo, BD Olafson, WA Goddard Journal of Physical chemistry 94 (26), 8897-8909, 1990 | 5572 | 1990 |
| Starburst dendrimers: molecular‐level control of size, shape, surface chemistry, topology, and flexibility from atoms to macroscopic matter DA Tomalia, AM Naylor, WA Goddard III Angewandte Chemie International Edition in English 29 (2), 138-175, 1990 | 4331* | 1990 |
| 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 | 3659 | 2001 |
| Charge equilibration for molecular dynamics simulations AK Rappe, WA Goddard III The Journal of Physical Chemistry 95 (8), 3358-3363, 1991 | 3041 | 1991 |
| Charge equilibration for molecular dynamics simulations AK Rappe, WA Goddard III The Journal of Physical Chemistry 95 (8), 3358-3363, 1991 | 3041 | 1991 |
| Silicon nanowires as efficient thermoelectric materials AI Boukai, Y Bunimovich, J Tahir-Kheli, JK Yu, WA Goddard Iii, JR Heath nature 451 (7175), 168-171, 2008 | 2908 | 2008 |
| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 1773 | 2015 |
| Catalysis research of relevance to carbon management: progress, challenges, and opportunities H Arakawa, M Aresta, JN Armor, MA Barteau, EJ Beckman, AT Bell, ... Chemical reviews 101 (4), 953-996, 2001 | 1380 | 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 | 1346 | 2008 |
| Thermal conductivity of carbon nanotubes J Che, T Cagin, WA Goddard III Nanotechnology 11 (2), 65, 2000 | 1263 | 2000 |
| Accurate first principles calculation of molecular charge distributions and solvation energies from ab initio quantum mechanics and continuum dielectric theory DJ Tannor, B Marten, R Murphy, RA Friesner, D Sitkoff, A Nicholls, ... Journal of the American Chemical Society 116 (26), 11875-11882, 1994 | 1114 | 1994 |
| The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties X Xu, WA Goddard Proceedings of the National Academy of Sciences 101 (9), 2673-2677, 2004 | 884 | 2004 |
| 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 | 762 | 2003 |
| Benzene forms hydrogen bonds with water S Suzuki, PG Green, RE Bumgarner, S Dasgupta, WA Goddard, GA Blake Science 257 (5072), 942-945, 1992 | 758 | 1992 |
| Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction M Li, Z Zhao, T Cheng, A Fortunelli, CY Chen, R Yu, Q Zhang, L Gu, ... Science 354 (6318), 1414-1419, 2016 | 729 | 2016 |
| Linear artificial molecular muscles Y Liu, AH Flood, PA Bonvallet, SA Vignon, BH Northrop, HR Tseng, ... Journal of the American Chemical Society 127 (27), 9745-9759, 2005 | 707 | 2005 |
| Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes G Gao, T Cagin, WA Goddard III Nanotechnology 9 (3), 184, 1998 | 662 | 1998 |
| Covalent organic frameworks as exceptional hydrogen storage materials SS Han, H Furukawa, OM Yaghi, WA Goddard Iii Journal of the American Chemical Society 130 (35), 11580-11581, 2008 | 656 | 2008 |
| Excited states of H2O using improved virtual orbitals WA Goddard III Chemical Physics Letters 3 (6), 414-418, 1969 | 643 | 1969 |
Tahir CaginProfessor of Materials Science and Engineering, Chemical Engineering, Texas A&M UniversityVerified email at tamu.edu
