Edward Valeev
TitleCited byYear
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
11742002
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
5922012
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
5862006
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
5712004
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
4062006
Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
Chemical physics letters 395 (4-6), 190-195, 2004
3432004
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
2932007
Explicitly correlated R12/F12 methods for electronic structure
L Kong, FA Bischoff, EF Valeev
Chemical reviews 112 (1), 75-107, 2011
2922011
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
2552002
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
2492017
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
2032016
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, 2010
1352010
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
1342005
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (4), 556-565, 2012
1312012
The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation
EF Valeev, CD Sherrill
The Journal of chemical physics 118 (9), 3921-3927, 2003
1292003
The protonated water dimer: Brueckner methods remove the spurious symmetry minimum
EF Valeev, HF Schaefer III
The Journal of chemical physics 108 (17), 7197-7201, 1998
1171998
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
1132006
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
1062015
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The model
EF Valeev, T Daniel Crawford
The Journal of chemical physics 128 (24), 244113, 2008
1002008
Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations
T Shiozaki, M Kamiya, S Hirata, EF Valeev
The Journal of chemical physics 129 (7), 071101, 2008
962008
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Articles 1–20