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
1420 2002 Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and InteroperabilityRM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
914 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
910 2012 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
792 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
737 2004 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), 024109, 2016
587 2016 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
454 2006 Explicitly correlated R12/F12 methods for electronic structure L Kong, FA Bischoff, EF Valeev
Chemical reviews 112 (1), 75-107, 2012
415 2012 Improving on the resolution of the identity in linear R12 ab initio theories EF Valeev
Chemical physics letters 395 (4-6), 190-195, 2004
382 2004 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
308 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
294 2002 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
239 2011 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), 164105, 2017
229 2017 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), 034108, 2015
198 2015 Wiley Interdiscip JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
171 2012 The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation EF Valeev, CD Sherrill
The Journal of chemical physics 118 (9), 3921-3927, 2003
149 2003 Analysis of the errors in explicitly correlated electronic structure theory AJ May, E Valeev, R Polly, FR Manby
Physical Chemistry Chemical Physics 7 (14), 2710-2713, 2005
143 2005 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), 094111, 2016
133 2016 The protonated water dimer: Brueckner methods remove the spurious EF Valeev, HF Schaefer III
The Journal of chemical physics 108 (17), 7197-7201, 1998
129 1998 CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule P Barletta, SV Shirin, NF Zobov, OL Polyansky, J Tennyson, EF Valeev, ...
The Journal of chemical physics 125 (20), 204307, 2006
128 2006 