| SymPy: symbolic computing in Python A Meurer, CP Smith, M Paprocki, O Čertík, SB Kirpichev, M Rocklin, ... PeerJ Computer Science 3, e103, 2017 | 1508 | 2017 |
| The mechanism for unimolecular decomposition of RDX (1, 3, 5-trinitro-1, 3, 5-triazine), an ab initio study D Chakraborty, RP Muller, S Dasgupta, WA Goddard The Journal of Physical Chemistry A 104 (11), 2261-2272, 2000 | 295 | 2000 |
| An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems X Xu, Q Zhang, RP Muller, WA Goddard The Journal of chemical physics 122 (1), 2005 | 269 | 2005 |
| Meccano on the nanoscale—A blueprint for making some of the world's tiniest machines AH Flood, RJA Ramirez, WQ Deng, RP Muller, WA Goddard Iii, ... Australian journal of chemistry 57 (4), 301-322, 2004 | 253 | 2004 |
| Mechanism of homogeneous Ir (III) catalyzed regioselective arylation of olefins J Oxgaard, RP Muller, WA Goddard, RA Periana Journal of the American Chemical Society 126 (1), 352-363, 2004 | 217 | 2004 |
| Hybrid ab initio quantum mechanics/molecular mechanics calculations of free energy surfaces for enzymatic reactions: the nucleophilic attack in subtilisin J Bentzien, RP Muller, J Florián, A Warshel The Journal of Physical Chemistry B 102 (12), 2293-2301, 1998 | 207 | 1998 |
| Ab initio calculations of free energy barriers for chemical reactions in solution RP Muller, A Warshel The Journal of Physical Chemistry 99 (49), 17516-17524, 1995 | 207 | 1995 |
| Mechanism for unimolecular decomposition of HMX (1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine), an ab initio study D Chakraborty, RP Muller, S Dasgupta, WA Goddard The Journal of Physical Chemistry A 105 (8), 1302-1314, 2001 | 205 | 2001 |
| The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism X Xu, RP Muller, WA Goddard III Proceedings of the National Academy of Sciences 99 (6), 3376-3381, 2002 | 157 | 2002 |
| Ab initio frozen density functional calculations of proton transfer reactions in solution T Wesolowski, RP Muller, A Warshel The Journal of Physical Chemistry 100 (38), 15444-15449, 1996 | 146 | 1996 |
| Roucka, v A Meurer, CP Smith, M Paprocki, O Certık, SB Kirpichev, M Rocklin, ... Saboo, A, 2017 | 143 | 2017 |
| Chemisorption of atomic oxygen on Pt (111) from DFT studies of Pt-clusters T Jacob, RP Muller, WA Goddard The Journal of Physical Chemistry B 107 (35), 9465-9476, 2003 | 143 | 2003 |
| Mechanism of the Stoddart− Heath bistable Rotaxane molecular switch WQ Deng, RP Muller, WA Goddard Journal of the American Chemical Society 126 (42), 13562-13563, 2004 | 107 | 2004 |
| Mechanism of direct molecular oxygen insertion in a palladium (II)− hydride bond JM Keith, RP Muller, RA Kemp, KI Goldberg, WA Goddard, J Oxgaard Inorganic chemistry 45 (24), 9631-9633, 2006 | 105 | 2006 |
| Enhancement-mode double-top-gated metal-oxide-semiconductor nanostructures with tunable lateral geometry EP Nordberg, GAT Eyck, HL Stalford, RP Muller, RW Young, K Eng, ... Physical Review B—Condensed Matter and Materials Physics 80 (11), 115331, 2009 | 102 | 2009 |
| A detailed model for the decomposition of nitramines: RDX and HMX D Chakraborty, RP Muller, S Dasgupta, WA Goddard Journal of computer-aided materials design 8, 203-212, 2001 | 98 | 2001 |
| A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases JK Kang, SY Kim, YS Han, RP Muller, WA Goddard Applied Physics Letters 87 (11), 2005 | 97 | 2005 |
| Pseudospectral generalized valence‐bond calculations: Application to methylene, ethylene, and silylene JM Langlois, RP Muller, TR Coley, WA Goddard III, MN Ringnalda, Y Won, ... The Journal of Chemical Physics 92 (12), 7488-7497, 1990 | 86 | 1990 |
| Computational insights on the challenges for polymerizing polar monomers DM Philipp, RP Muller, WA Goddard, J Storer, M McAdon, M Mullins Journal of the American Chemical Society 124 (34), 10198-10210, 2002 | 83 | 2002 |
| Influence of overcharge and over-discharge on the impedance response of LiCoO2| C batteries S Erol, ME Orazem, RP Muller Journal of power sources 270, 92-100, 2014 | 82 | 2014 |
William A Goddard IIIProfessor Chemistry, Materials Science, Applied Physics在 caltech.edu 的电子邮件经过验证
