| 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 | 3240 | 2015 |
| 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, 2017 | 1281 | 2017 |
| 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 | 907 | 2021 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 658 | 2020 |
| A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory RM Richard, JM Herbert The Journal of Chemical Physics 137 (6), 2012 | 239 | 2012 |
| Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise? RM Richard, JM Herbert Journal of chemical theory and computation 7 (5), 1296-1306, 2011 | 200 | 2011 |
| Aiming for benchmark accuracy with the many-body expansion RM Richard, KU Lao, JM Herbert Accounts of chemical research 47 (9), 2828-2836, 2014 | 126 | 2014 |
| Understanding the many-body expansion for large systems. I. Precision considerations RM Richard, KU Lao, JM Herbert The Journal of Chemical Physics 141 (1), 2014 | 116 | 2014 |
| Understanding the many-body expansion for large systems. II. Accuracy considerations KU Lao, KY Liu, RM Richard, JM Herbert The Journal of chemical physics 144 (16), 2016 | 98 | 2016 |
| Accurate ionization potentials and electron affinities of acceptor molecules I. Reference data at the CCSD (T) complete basis set limit RM Richard, MS Marshall, O Dolgounitcheva, JV Ortiz, JL Bredas, ... Journal of chemical theory and computation 12 (2), 595-604, 2016 | 94 | 2016 |
| Many-body expansion with overlapping fragments: Analysis of two approaches RM Richard, JM Herbert Journal of chemical theory and computation 9 (3), 1408-1416, 2013 | 71 | 2013 |
| From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 68 | 2021 |
| Accurate ionization potentials and electron affinities of acceptor molecules IV: electron-propagator methods O Dolgounitcheva, M Díaz-Tinoco, VG Zakrzewski, RM Richard, N Marom, ... Journal of chemical theory and computation 12 (2), 627-637, 2016 | 68 | 2016 |
| Achieving the CCSD (T) basis-set limit in sizable molecular clusters: Counterpoise corrections for the many-body expansion RM Richard, KU Lao, JM Herbert The journal of physical chemistry letters 4 (16), 2674-2680, 2013 | 63 | 2013 |
| Evaluation of vapor pressure and ultra-high vacuum tribological properties of ionic liquids KW Street Jr, W Morales, VR Koch, DJ Valco, RM Richard, N Hanks Tribology Transactions 54 (6), 911-919, 2011 | 63 | 2011 |
| Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets ZC Holden, RM Richard, JM Herbert The Journal of Chemical Physics 139 (24), 2013 | 57 | 2013 |
| Understanding the many-body basis set superposition error: Beyond Boys and Bernardi RM Richard, BW Bakr, CD Sherrill Journal of chemical theory and computation 14 (5), 2386-2400, 2018 | 50 | 2018 |
| Efficient monomer-based quantum chemistry methods for molecular and ionic clusters LD Jacobson, RM Richard, KU Lao, JM Herbert Annual Reports in Computational Chemistry 9, 25-58, 2013 | 49 | 2013 |
| Roadmap on electronic structure codes in the exascale era V Gavini, S Baroni, V Blum, DR Bowler, A Buccheri, JR Chelikowsky, ... Modelling and Simulation in Materials Science and Engineering 31 (6), 063301, 2023 | 48 | 2023 |
| Tribological testing and thermal analysis of an alkyl sulfate series of ionic liquids for use as aerospace lubricants W Morales, KW Street Jr, RM Richard, DJ Valco Tribology transactions 55 (6), 815-821, 2012 | 42 | 2012 |
John M. HerbertProfessor of Chemistry & Biochemistry, Ohio State UniversityAdresse e-mail validée de chemistry.ohio-state.edu