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h5 指数:77
h5 中位数:111

h5 指数是指在过去整整 5 年中所发表文章的 h 指数。h 指在 2018-2022 年间发表的 h 篇文章每篇至少都被引用过 h 次的最大值。隐藏

出版物的 h5 中位数，是指出版物的 h5 指数所涵盖的所有文章获得的引用次数的中位值。隐藏

#2 Spectroscopy & Molecular Physics

标题/作者	引用次数	年份
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of Chemical Theory and Computation 13 (7), 3185-3197	931	2017
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions C Bannwarth, S Ehlert, S Grimme Journal of Chemical Theory and Computation 15 (3), 1652-1671	859	2019
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z= 1–86) S Grimme, C Bannwarth, P Shushkov Journal of Chemical Theory and Computation 13 (5), 1989-2009	743	2017
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design RF Alford, A Leaver-Fay, JR Jeliazkov, MJ O’Meara, FP DiMaio, H Park, ... Journal of Chemical Theory and Computation 13 (6), 3031-3048	713	2017
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ... Journal of Chemical Theory and Computation 15 (3), 1863-1874	457	2019
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error FA Faber, L Hutchison, B Huang, J Gilmer, SS Schoenholz, GE Dahl, ... Journal of Chemical Theory and Computation 13 (11), 5255-5264	443	2017
OpenMolcas: From Source Code to Insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 15 (11), 5925-5964	360	2019
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges OT Unke, M Meuwly Journal of Chemical Theory and Computation 15 (6), 3678-3693	350	2019
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations S Grimme Journal of Chemical Theory and Computation 15 (5), 2847-2862	310	2019
Tinker 8: Software Tools for Molecular Design JA Rackers, Z Wang, C Lu, ML Laury, L Lagardère, MJ Schnieders, ... Journal of Chemical Theory and Computation 14 (10), 5273-5289	281	2018
Automatic Generation of Auxiliary Basis Sets GL Stoychev, AA Auer, F Neese Journal of Chemical Theory and Computation 13 (2), 554-562	252	2017
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution C Tian, K Kasavajhala, KAA Belfon, L Raguette, H Huang, AN Migues, ... Journal of Chemical Theory and Computation 16 (1), 528-552	245	2019
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar Journal of Chemical Theory and Computation 13 (4), 1595-1604	222	2017
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation J Lee, WJ Huggins, M Head-Gordon, KB Whaley Journal of Chemical Theory and Computation 15 (1), 311-324	209	2018
SchNetPack: A Deep Learning Toolbox For Atomistic Systems KT Schütt, P Kessel, M Gastegger, KA Nicoli, A Tkatchenko, KR Müller Journal of Chemical Theory and Computation 15 (1), 448-455	206	2018
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark Journal of Chemical Theory and Computation 14 (11), 5834-5845	200	2018
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans J Lee, DS Patel, J Ståhle, SJ Park, NR Kern, S Kim, J Lee, X Cheng, ... Journal of Chemical Theory and Computation 15 (1), 775-786	186	2018
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks PF Loos, A Scemama, A Blondel, Y Garniron, M Caffarel, D Jacquemin Journal of Chemical Theory and Computation 14 (8), 4360-4379	185	2018
Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations B Doherty, X Zhong, S Gathiaka, B Li, O Acevedo Journal of Chemical Theory and Computation 13 (12), 6131-6145	182	2017
Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods X Gao, S Bai, D Fazzi, T Niehaus, M Barbatti, W Thiel Journal of Chemical Theory and Computation 13 (2), 515-524	180	2017

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