フォロー
Joe Gomes
Joe Gomes
確認したメール アドレス: uiowa.edu
タイトル
引用先
引用先
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
31712015
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
27132018
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
14592019
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
7852021
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
5132017
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
2512017
Atomic convolutional networks for predicting protein-ligand binding affinity
J Gomes, B Ramsundar, EN Feinberg, VS Pande
arXiv preprint arXiv:1703.10603, 2017
2502017
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
1842015
Deep learning the physics of transport phenomena
AB Farimani, J Gomes, VS Pande
arXiv preprint arXiv:1709.02432, 2017
1422017
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
872013
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
832012
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
732015
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
712018
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
672012
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, ...
N. Engl. J. Med 363, 1693-1703, 2010
62*2010
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
592020
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
542019
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
522014
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
432015
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
372015
現在システムで処理を実行できません。しばらくしてからもう一度お試しください。
論文 1–20