| Estimates of the ab initio limit for π− π interactions: The benzene dimer MO Sinnokrot, EF Valeev, CD Sherrill Journal of the American Chemical Society 124 (36), 10887-10893, 2002 | 1595 | 2002 |
| 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 | 1250 | 2017 |
| Psi4: an open‐source ab initio electronic structure program JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012 | 1171 | 2012 |
| Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory C Riplinger, P Pinski, U Becker, EF Valeev, F Neese The Journal of chemical physics 144 (2), 2016 | 977 | 2016 |
| Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors EF Valeev, V Coropceanu, DA da Silva Filho, S Salman, JL Brédas Journal of the American Chemical Society 128 (30), 9882-9886, 2006 | 938 | 2006 |
| HEAT: High accuracy extrapolated ab initio thermochemistry A Tajti, PG Szalay, AG Császár, M Kállay, J Gauss, EF Valeev, ... The Journal of chemical physics 121 (23), 11599-11613, 2004 | 890 | 2004 |
| Explicitly correlated R12/F12 methods for electronic structure L Kong, FA Bischoff, EF Valeev Chemical reviews 112 (1), 75-107, 2012 | 547 | 2012 |
| R12 methods in explicitly correlated molecular electronic structure theory W Klopper, FR Manby, S Ten-No, EF Valeev International Reviews in Physical Chemistry 25 (3), 427-468, 2006 | 492 | 2006 |
| Improving on the resolution of the identity in linear R12 ab initio theories EF Valeev Chemical physics letters 395 (4-6), 190-195, 2004 | 432 | 2004 |
| A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory M Saitow, U Becker, C Riplinger, EF Valeev, F Neese The Journal of chemical physics 146 (16), 2017 | 377 | 2017 |
| Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods? F Neese, EF Valeev Journal of chemical theory and computation 7 (1), 33-43, 2011 | 356 | 2011 |
| PSI3: An open‐source Ab Initio electronic structure package TD Crawford, CD Sherrill, EF Valeev, JT Fermann, RA King, ML Leininger, ... Journal of computational chemistry 28 (9), 1610-1616, 2007 | 318 | 2007 |
| Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses GS Tschumper, ML Leininger, BC Hoffman, EF Valeev, HF Schaefer III, ... The Journal of chemical physics 116 (2), 690-701, 2002 | 317 | 2002 |
| Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate … P Pinski, C Riplinger, EF Valeev, F Neese The Journal of chemical physics 143 (3), 2015 | 277 | 2015 |
| Wiley Interdiscip JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012 | 212 | 2012 |
| SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron … Y Guo, K Sivalingam, EF Valeev, F Neese The Journal of chemical physics 144 (9), 2016 | 191 | 2016 |
| The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation EF Valeev, CD Sherrill The Journal of chemical physics 118 (9), 3921-3927, 2003 | 170 | 2003 |
| Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... Nature communications 14 (1), 1952, 2023 | 166 | 2023 |
| SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals F Pavošević, C Peng, P Pinski, C Riplinger, F Neese, EF Valeev The Journal of chemical physics 146 (17), 2017 | 157 | 2017 |
| Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions EF Valeev For the current version, see https://github. com/evaleev/libint/tree/v1, 2020 | 149 | 2020 |