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Edward Valeev
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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
14412002
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
9512017
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
9292012
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
8052006
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
7582004
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
6242016
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
4622006
Explicitly correlated R12/F12 methods for electronic structure
L Kong, FA Bischoff, EF Valeev
Chemical reviews 112 (1), 75-107, 2012
4322012
Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
Chemical physics letters 395 (4-6), 190-195, 2004
3892004
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
3092007
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
2992002
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
2472011
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
2422017
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
2042015
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
1802012
The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation
EF Valeev, CD Sherrill
The Journal of chemical physics 118 (9), 3921-3927, 2003
1512003
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
1452005
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
1362016
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
1302006
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
1281998
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Articles 1–20