| 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 | 3018 | 2015 |
| MoleculeNet: a benchmark for molecular machine learning Z Wu, B Ramsundar, EN Feinberg, J Gomes, C Geniesse, AS Pappu, ... Chemical science 9 (2), 513-530, 2018 | 2352 | 2018 |
| Strategies for pre-training graph neural networks W Hu, B Liu, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec arXiv preprint arXiv:1905.12265, 2019 | 1197 | 2019 |
| 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 | 637 | 2021 |
| Retrosynthetic reaction prediction using neural sequence-to-sequence models B Liu, B Ramsundar, P Kawthekar, J Shi, J Gomes, Q Luu Nguyen, S Ho, ... ACS central science 3 (10), 1103-1113, 2017 | 465 | 2017 |
| Atomic convolutional networks for predicting protein-ligand binding affinity J Gomes, B Ramsundar, EN Feinberg, VS Pande arXiv preprint arXiv:1703.10603, 2017 | 240 | 2017 |
| Building a more predictive protein force field: a systematic and reproducible route to AMBER-FB15 LP Wang, KA McKiernan, J Gomes, KA Beauchamp, T Head-Gordon, ... The Journal of Physical Chemistry B 121 (16), 4023-4039, 2017 | 233 | 2017 |
| Improved force-field parameters for QM/MM simulations of the energies of adsorption for molecules in zeolites and a free rotor correction to the rigid rotor harmonic oscillator … YP Li, J Gomes, S Mallikarjun Sharada, AT Bell, M Head-Gordon The Journal of Physical Chemistry C 119 (4), 1840-1850, 2015 | 158 | 2015 |
| Deep learning the physics of transport phenomena AB Farimani, J Gomes, VS Pande arXiv preprint arXiv:1709.02432, 2017 | 131 | 2017 |
| Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes AW Hauser, J Gomes, M Bajdich, M Head-Gordon, AT Bell Physical Chemistry Chemical Physics 15 (47), 20727-20734, 2013 | 84 | 2013 |
| Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI PM Zimmerman, DC Tranca, J Gomes, DS Lambrecht, M Head-Gordon, ... Journal of the American Chemical Society 134 (47), 19468-19476, 2012 | 82 | 2012 |
| Catalytic upgrading of biomass‐derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach S Sankaranarayanapillai, S Sreekumar, J Gomes, A Grippo, GE Arab, ... Angewandte Chemie International Edition 54 (15), 4673-4677, 2015 | 71 | 2015 |
| Weakly-supervised deep learning of heat transport via physics informed loss R Sharma, AB Farimani, J Gomes, P Eastman, V Pande arXiv preprint arXiv:1807.11374, 2018 | 66 | 2018 |
| Accurate prediction of hydrocarbon interactions with zeolites utilizing improved exchange-correlation functionals and QM/MM methods: benchmark calculations of adsorption … J Gomes, PM Zimmerman, M Head-Gordon, AT Bell The Journal of Physical Chemistry C 116 (29), 15406-15414, 2012 | 64 | 2012 |
| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Chem. Commun 54, 6883-6886, 2018 | 54 | 2018 |
| Air-Stability and Carrier Type in Conductive M3(Hexaaminobenzene)2, (M = Co, Ni, Cu) AC Hinckley, J Park, J Gomes, E Carlson, Z Bao Journal of the American Chemical Society 142 (25), 11123-11130, 2020 | 53 | 2020 |
| Tailoring the Cooperative Acid–Base Effects in Silica‐Supported Amine Catalysts: Applications in the Continuous Gas‐Phase Self‐Condensation of n‐Butanal S Shylesh, D Hanna, J Gomes, S Krishna, CG Canlas, M Head‐Gordon, ... ChemCatChem 6 (5), 1283-1290, 2014 | 53 | 2014 |
| Pre-training graph neural networks W Hu, B Liu, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec arXiv preprint arXiv:1905.12265, 2019 | 49 | 2019 |
| Hexane cracking on ZSM-5 and faujasite zeolites: a QM/MM/QCT study DC Tranca, PM Zimmerman, J Gomes, D Lambrecht, FJ Keil, ... The Journal of Physical Chemistry C 119 (52), 28836-28853, 2015 | 41 | 2015 |
| The Role of Hydroxyl Group Acidity on the Activity of Silica‐Supported Secondary Amines for the Self‐Condensation of n‐Butanal S Shylesh, D Hanna, J Gomes, CG Canlas, M Head‐Gordon, AT Bell ChemSusChem 8 (3), 466-472, 2015 | 36 | 2015 |
Shylesh Geverifieerd e-mailadres voor berkeley.edu
