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Edward F. Valeev, Ph.D. - Publications

Affiliations: 
Chemistry Virginia Polytechnic and State University, United States 
Area:
computational chemistry, explicitly correlated methods, ab initio quantum chemistry
Website:
http://www.chem.vt.edu/people/faculty/valeev-edward/index.html

75 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, ... ... Valeev EF, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/acs.jctc.7b00174  0.96
2016 Roskop LB, Valeev EF, Carter EA, Gordon MS, Windus TL. A Spin-free [2]R12 Basis Set Incompleteness Correction to the Local Multi-Reference Configuration Interaction and the Local Multi-Reference Average Coupled Pair Functional Methods. Journal of Chemical Theory and Computation. PMID 27281508 DOI: 10.1021/acs.jctc.6b00315  0.96
2016 Riplinger C, Pinski P, Becker U, Valeev EF, Neese F. Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics. 144: 024109. PMID 26772556 DOI: 10.1063/1.4939030  0.96
2015 Lisnyak VG, Kucherenko AS, Valeev EF, Zlotin SG. (1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts. The Journal of Organic Chemistry. 80: 9570-7. PMID 26376194 DOI: 10.1021/acs.joc.5b01555  0.96
2015 Hollman DS, Schaefer HF, Valeev EF. A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions. The Journal of Chemical Physics. 142: 154106. PMID 25903865 DOI: 10.1063/1.4917519  0.72
2015 Bykov D, Petrenko T, Izsák R, Kossmann S, Becker U, Valeev E, Neese F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: A detailed analysis of different approximations Molecular Physics. 113: 1961-1977. DOI: 10.1080/00268976.2015.1025114  0.96
2015 Pinski P, Riplinger C, Valeev EF, Neese F. 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 basis of pair natural orbitals Journal of Chemical Physics. 143. DOI: 10.1063/1.4926879  0.96
2015 Hollman DS, Schaefer HF, Valeev EF. A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions Journal of Chemical Physics. 142. DOI: 10.1063/1.4917519  0.96
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure. Journal of Chemical Theory and Computation. 10: 90-101. PMID 26579894 DOI: 10.1021/ct4006773  0.32
2014 Willow SY, Zhang J, Valeev EF, Hirata S. Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy. The Journal of Chemical Physics. 140: 031101. PMID 25669355 DOI: 10.1063/1.4862255  0.96
2014 Hollman DS, Schaefer HF, Valeev EF. Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting. The Journal of Chemical Physics. 140: 064109. PMID 24527902 DOI: 10.1063/1.4864755  0.72
2014 Pavošević F, Neese F, Valeev EF. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple Journal of Chemical Physics. 141. DOI: 10.1063/1.4890002  0.96
2014 Hollman DS, Schaefer HF, Valeev EF. Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting Journal of Chemical Physics. 140. DOI: 10.1063/1.4864755  0.96
2014 Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Assessment of perturbative explicitly correlated methods for prototypes of multiconfiguration electronic structure Journal of Chemical Theory and Computation. 10: 90-101. DOI: 10.1021/ct4006773  0.96
2014 Hagedorn GA, Valeev EF. Molecular Resonance Raman and Rayleigh Scattering Stimulated by a Short Laser Pulse Journal of Statistical Physics. 154: 522-542. DOI: 10.1007/s10955-013-0820-y  0.96
2013 Liakos DG, Izsák R, Valeev EF, Neese F. What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics. 111: 2653-2662. DOI: 10.1080/00268976.2013.824624  0.96
2013 Bischoff FA, Valeev EF. Computing molecular correlation energies with guaranteed precision Journal of Chemical Physics. 139. DOI: 10.1063/1.4820404  0.96
2012 Bischoff FA, Harrison RJ, Valeev EF. Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom. The Journal of Chemical Physics. 137: 104103. PMID 22979846 DOI: 10.1063/1.4747538  0.96
2012 Zhang J, Valeev EF. Hybrid one-electron/many-electron methods for ionized states of molecular clusters Physical Chemistry Chemical Physics. 14: 7863-7871. DOI: 10.1039/c2cp40222j  0.96
2012 Zhang J, Valeev EF. Prediction of reaction barriers and thermochemical properties with explicitly correlated coupled-cluster methods: A basis set assessment Journal of Chemical Theory and Computation. 8: 3175-3186. DOI: 10.1021/ct3005547  0.96
2012 Kong L, Bischoff FA, Valeev EF. Explicitly correlated R12/F12 methods for electronic structure Chemical Reviews. 112: 75-107. DOI: 10.1021/cr200204r  0.96
2012 Lai PW, Zhang H, Rajbhandari S, Valeev E, Kowalski K, Sadayappan P. Effective utilization of tensor symmetry in operation optimization of tensor contraction expressions Procedia Computer Science. 9: 412-421. DOI: 10.1016/j.procs.2012.04.044  0.96
2012 Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, ... ... Valeev EF, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/wcms.93  0.96
2011 Kong L, Valeev EF. SF-[2] R12: A spin-adapted explicitly correlated method applicable to arbitrary electronic states Journal of Chemical Physics. 135. DOI: 10.1063/1.3664729  0.96
2011 Kong L, Valeev EF. A novel interpretation of reduced density matrix and cumulant for electronic structure theories Journal of Chemical Physics. 134. DOI: 10.1063/1.3596948  0.96
2011 Bischoff FA, Valeev EF. Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision Journal of Chemical Physics. 134. DOI: 10.1063/1.3560091  0.96
2011 Neese F, Valeev EF. Revisiting the atomic natural orbital approach for basis sets: Robust systematic basis sets for explicitly correlated and conventional correlated ab initio methods? Journal of Chemical Theory and Computation. 7: 33-43. DOI: 10.1021/ct100396y  0.96
2010 Ozer G, Valeev EF, Quirk S, Hernandez R. Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y. Journal of Chemical Theory and Computation. 6: 3026-38. PMID 26616767 DOI: 10.1021/ct100320g  0.72
2010 Huang X, Valeev EF, Lee TJ. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2. The Journal of Chemical Physics. 133: 244108. PMID 21197977 DOI: 10.1063/1.3506341  0.96
2010 Bischoff FA, Valeev EF, Klopper W, Janssen CL. Scalar relativistic explicitly correlated R12 methods. The Journal of Chemical Physics. 132: 214104. PMID 20528015 DOI: 10.1063/1.3417984  0.36
2010 Kong L, Valeev EF. Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field Journal of Chemical Physics. 133. DOI: 10.1063/1.3499600  0.96
2010 Bischoff FA, Valeev EF, Klopper W, Janssen CL. Scalar relativistic explicitly correlated R12 methods Journal of Chemical Physics. 132. DOI: 10.1063/1.3417984  0.96
2009 Torheyden M, Valeev EF. Universal perturbative explicitly correlated basis set incompleteness correction. The Journal of Chemical Physics. 131: 171103. PMID 19894988 DOI: 10.1063/1.3254836  0.56
2009 Shiozaki T, Valeev EF, Hirata S. Explicitly correlated combined coupled-cluster and perturbation methods. The Journal of Chemical Physics. 131: 044118. PMID 19655848 DOI: 10.1063/1.3193463  0.96
2009 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Higher-order explicitly correlated coupled-cluster methods. The Journal of Chemical Physics. 130: 054101. PMID 19206952 DOI: 10.1063/1.3068302  0.96
2009 Hobson SL, Valeev EF, Csaszar AG, Stanton JF. Is the adiabatic approximation sufficient to account for the post-Born-Oppenheimer effects on molecular electric dipole moments? Molecular Physics. 107: 1153-1159. DOI: 10.1080/00268970902780262  0.96
2009 Torheyden M, Valeev EF. Universal perturbative explicitly correlated basis set incompleteness correction Journal of Chemical Physics. 131. DOI: 10.1063/1.3254836  0.96
2009 Shiozaki T, Valeev EF, Hirata S. Chapter 6 Explicitly Correlated Coupled-Cluster Methods Annual Reports in Computational Chemistry. 5: 131-148. DOI: 10.1016/S1574-1400(09)00506-4  0.96
2008 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. The Journal of Chemical Physics. 129: 071101. PMID 19044752 DOI: 10.1063/1.2967181  0.96
2008 Torheyden M, Valeev EF. Variational formulation of perturbative explicitly-correlated coupled-cluster methods Physical Chemistry Chemical Physics. 10: 3410-3420. PMID 18535724 DOI: 10.1039/b803620a  0.96
2008 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Equations of explicitly-correlated coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. 10: 3358-70. PMID 18535718 DOI: 10.1039/b803704n  0.96
2008 Valeev EF. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: A preliminary investigation Physical Chemistry Chemical Physics. 10: 106-113. PMID 18075688 DOI: 10.1039/b713938a  0.96
2008 Kenny JP, Janssen CL, Valeev EF, Windus TL. Components for integral evaluation in quantum chemistry Journal of Computational Chemistry. 29: 562-577. PMID 17721922 DOI: 10.1002/jcc.20815  0.96
2008 Sumpter BG, Drummond ML, Shelton WA, Valeev EF, Barnes M. A combined theoretical and experimental study of the polymer inter-chain structure in poly(phenylene vinylene) derivatives Computational Science and Discovery. 1. DOI: 10.1088/1749-4699/1/1/015006  0.96
2008 Valeev EF, Daniel Crawford T. Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD (T) R12̄ - Model Journal of Chemical Physics. 128. DOI: 10.1063/1.2939577  0.96
2007 Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. PSI3: an open-source Ab Initio electronic structure package. Journal of Computational Chemistry. 28: 1610-6. PMID 17420978 DOI: 10.1002/jcc.20573  0.96
2007 Sumpter BG, Meunier V, Valeev EF, Lampkins AJ, Li H, Castellano RK. A new class of supramolecular wires Journal of Physical Chemistry C. 111: 18912-18916. DOI: 10.1021/jp076329p  0.96
2006 Kenny JP, Janssen CL, Nielsen IMB, Krishnan M, Gurumoorthi V, Valeev EF, Windus TL. Component architectures for quantum chemistry: Forging new capabilities and insights Proceedings of the 2006 Acm/Ieee Conference On Supercomputing, Sc'06. DOI: 10.1145/1188455.1188598  0.96
2006 Janssen L, Kenny JP, Nielsen IMB, Krishnan M, Gurumoorthi V, Valeev EF, Windus TL. Enabling new capabilities and insights from quantum chemistry by using component architectures Journal of Physics: Conference Series. 46: 220-228. DOI: 10.1088/1742-6596/46/1/031  0.96
2006 Klopper W, Manby FR, Ten-No S, Valeev EF. R12 methods in explicitly correlated molecular electronic structure theory International Reviews in Physical Chemistry. 25: 427-468. DOI: 10.1080/01442350600799921  0.96
2006 Valeev EF. Combining explicitly correlated R12 and Gaussian geminal electronic structure theories Journal of Chemical Physics. 125. DOI: 10.1063/1.2403852  0.96
2006 Barletta P, Shirin SV, Zobov NF, Polyansky OL, Tennyson J, Valeev EF, Császár AG. CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule Journal of Chemical Physics. 125. DOI: 10.1063/1.2378766  0.96
2006 Valeev EF, Coropceanu V, Da Silva Filho DA, Salman S, Brédas JL. Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors Journal of the American Chemical Society. 128: 9882-9886. DOI: 10.1021/ja061827h  0.96
2006 Valeev EF. Chapter 2 Explicitly Correlated Approaches for Electronic Structure Computations Annual Reports in Computational Chemistry. 2: 19-33. DOI: 10.1016/S1574-1400(06)02002-0  0.96
2006 Valeev EF. Computation of precise two-electron correlation energies with imprecise Hartree-Fock orbitals Chemical Physics Letters. 418: 333-336. DOI: 10.1016/j.cplett.2005.10.099  0.96
2005 May AJ, Valeev E, Polly R, Manby FR. Analysis of the errors in explicitly correlated electronic structure theory Physical Chemistry Chemical Physics. 7: 2710-2713. PMID 16189584 DOI: 10.1039/b507781h  0.96
2004 Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF. HEAT: High accuracy extrapolated ab initio thermochemistry. The Journal of Chemical Physics. 121: 11599-613. PMID 15634125 DOI: 10.1063/1.1811608  0.96
2004 Valeev EF, Janssen CL. Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation. The Journal of Chemical Physics. 121: 1214-27. PMID 15260663 DOI: 10.1063/1.1759319  0.36
2004 Bochevarov AD, Valeev EF, Sherrill CD. The electron and nuclear orbitals model: Current challenges and future prospects Molecular Physics. 102: 111-123. DOI: 10.1080/00268970410001668525  0.96
2004 Valeev EF, Janssen CL. Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation Journal of Chemical Physics. 121: 1214-1227. DOI: 10.1063/1.1759319  0.96
2004 Temelso B, Valeev EF, Sherrill CD. A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH +, and NH Journal of Physical Chemistry A. 108: 3068-3075. DOI: 10.1021/jp036933+  0.96
2004 Valeev EF. Improving on the resolution of the identity in linear R12 ab initio theories Chemical Physics Letters. 395: 190-195. DOI: 10.1016/j.cplett.2004.07.061  0.96
2003 Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF. On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies Journal of Chemical Physics. 118: 8594-8610. DOI: 10.1063/1.1566744  0.96
2003 Valeev EF, Sherrill CD. The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation Journal of Chemical Physics. 118: 3921-3927. DOI: 10.1063/1.1540626  0.96
2002 Sinnokrot MO, Valeev EF, Sherrill CD. Estimates of the ab initio limit for pi-pi interactions: the benzene dimer. Journal of the American Chemical Society. 124: 10887-93. PMID 12207544 DOI: 10.1021/ja025896h  0.96
2002 Wesolowski SS, Brinkmann NR, Valeev EF, Schaefer HF, Repasky MP, Jorgensen WL. Three-versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid Journal of Chemical Physics. 116: 112-122. DOI: 10.1063/1.1418440  0.96
2002 Tschumper GS, Leininger ML, Hoffman BC, Valeev EF, Schaefer HF, Quack M. Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses Journal of Chemical Physics. 116: 690-701. DOI: 10.1063/1.1408302  0.96
2002 Abrams ML, Valeev EF, Sherrill CD, Crawford TD. The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation Journal of Physical Chemistry A. 106: 2671-2675. DOI: 10.1021/jp0134143  0.96
2001 Valeev EF, Allen WD, Schaefer HF, Császár AG. Second-order Moller-Plesset limit for the barrier to linearity of water Journal of Chemical Physics. 114: 2875-2878. DOI: 10.1063/1.1346576  0.96
2001 Valeev EF, Allen WD, Schaefer HF, Császár AG, East ALL. Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics Journal of Physical Chemistry A. 105: 2716-2730.  0.96
2000 Wesolowski SS, Valeev EF, King RA, Baranovski V, Schaefer HF. The not-so-peculiar case of calcium oxide: A weakness in atomic natural orbital basis sets for calcium Molecular Physics. 98: 1227-1231. DOI: 10.1080/00268970050080582  0.96
2000 Valeev EF, Schaefer HF. Evaluation of two-electron integrals for explicit r12 theories Journal of Chemical Physics. 113: 3990-3995.  0.96
1998 Valeev EF, Botee HM, Schaefer HF. Is F3 + viable? A high-level ab initio comparison of F3 + and Cl3 + Journal of Chemical Physics. 109: 1772-1780. DOI: 10.1063/1.476752  0.96
1998 Valeev EF, Schaefer HF. The protonated water dimer: Brueckner methods remove the spurious C1 symmetry minimum Journal of Chemical Physics. 108: 7197-7201.  0.96
1996 Kellogg CB, Valeev E, Galbraith JM, Fowler JE, Schaefer HF. The elementary reaction of quartet methylidyne (CH) with methane Molecular Physics. 89: 1695-1705.  0.96
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