| SymPy: symbolic computing in Python A Meurer, CP Smith, M Paprocki, O Čertík, SB Kirpichev, M Rocklin, ... PeerJ Computer Science 3, e103, 2017 | 458 | 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 | 242 | 2000 |
| 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 | 237 | 2004 |
| 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 III The Journal of chemical physics 122 (1), 014105, 2005 | 236 | 2005 |
| 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 | 187 | 2004 |
| 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 | 187 | 1995 |
| 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 | 181 | 1998 |
| 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 | 165 | 2001 |
| The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism X Xu, RP Muller, WA Goddard Proceedings of the National Academy of Sciences 99 (6), 3376-3381, 2002 | 139 | 2002 |
| 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 | 132 | 2003 |
| 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 | 130 | 1996 |
| 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 | 97 | 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 | 91 | 2006 |
| Enhancement-mode double-top-gated metal-oxide-semiconductor nanostructures with tunable lateral geometry EP Nordberg, GA Ten Eyck, HL Stalford, RP Muller, RW Young, K Eng, ... Physical Review B 80 (11), 115331, 2009 | 90 | 2009 |
| A candidate for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases JK Kang, SY Kim, YS Han, RP Muller, WA Goddard III Applied Physics Letters 87 (11), 111904, 2005 | 81 | 2005 |
| 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 | 73 | 2002 |
| 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 (2), 203-212, 2001 | 73 | 2001 |
| 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 | 73 | 1990 |
| Hydrogenolysis of palladium (II) hydroxide and methoxide pincer complexes GR Fulmer, RP Muller, RA Kemp, KI Goldberg Journal of the American Chemical Society 131 (4), 1346-1347, 2009 | 67 | 2009 |
| Copolymerization studies of vinyl chloride and vinyl acetate with ethylene using a transition-metal catalyst HW Boone, PS Athey, MJ Mullins, D Philipp, R Muller, WA Goddard Journal of the American Chemical Society 124 (30), 8790-8791, 2002 | 67 | 2002 |
William A GoddardProfessor Chemistry, Materials Science, Applied PhysicsVerified email at caltech.edu
