| 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 | 11478 | 1992 |
| DREIDING: a generic force field for molecular simulations SL Mayo, BD Olafson, WA Goddard Journal of Physical chemistry 94 (26), 8897-8909, 1990 | 7733 | 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 | 6623 | 2001 |
| 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 | 4711* | 1990 |
| Charge equilibration for molecular dynamics simulations AK Rappe, WA Goddard III The Journal of Physical Chemistry 95 (8), 3358-3363, 1991 | 3757 | 1991 |
| Charge equilibration for molecular dynamics simulations AK Rappe, WA Goddard III The Journal of Physical Chemistry 95 (8), 3358-3363, 1991 | 3757 | 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 | 3487 | 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 | 3239 | 2015 |
| 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 | 2643 | 2008 |
| 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 | 1680 | 2001 |
| Thermal conductivity of carbon nanotubes J Che, T Cagin, WA Goddard III Nanotechnology 11 (2), 65, 2000 | 1537 | 2000 |
| 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 | 1509 | 2016 |
| 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 | 1237 | 1994 |
| High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting F Yu, H Zhou, Y Huang, J Sun, F Qin, J Bao, WA Goddard III, S Chen, ... Nature communications 9 (1), 2551, 2018 | 1129 | 2018 |
| 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 | 1104 | 2003 |
| The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties X Xu, WA Goddard III Proceedings of the National Academy of Sciences 101 (9), 2673-2677, 2004 | 1083 | 2004 |
| 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 | 988 | 2008 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 900 | 2021 |
| Benzene forms hydrogen bonds with water S Suzuki, PG Green, RE Bumgarner, S Dasgupta, WA Goddard III, ... Science 257 (5072), 942-945, 1992 | 855 | 1992 |
| Field-effect transistors made from solution-grown two-dimensional tellurene Y Wang, G Qiu, R Wang, S Huang, Q Wang, Y Liu, Y Du, WA Goddard III, ... Nature Electronics 1 (4), 228-236, 2018 | 806 | 2018 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State UniversityVerified email at psu.edu