☰

cached image

Edward F. Valeev, Ph.D. - Publications

Affiliations: 
Chemistry Virginia Polytechnic Institute and State University, Blacksburg, VA, United States 
Area:
computational chemistry, explicitly correlated methods, ab initio quantum chemistry
Website:
http://www.chem.vt.edu/people/faculty/valeev-edward/index.html
Tree Info Similar researchers PubMed Report error

91 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
2023 Wang Y, Guo Y, Neese F, Valeev EF, Li W, Li S. Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation. PMID 37920973 DOI: 10.1021/acs.jctc.3c00627  0.316
2023 Valeev EF, Harrison RJ, Holmes AA, Peterson CC, Penchoff DA. Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules. Journal of Chemical Theory and Computation. 19: 7230-7241. PMID 37791808 DOI: 10.1021/acs.jctc.3c00732  0.323
2020 Wang X, Lewis CA, Valeev EF. Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting. The Journal of Chemical Physics. 153: 124116. PMID 33003719 DOI: 10.1063/5.0016856  0.342
2020 Kumar A, Neese F, Valeev EF. Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. The Journal of Chemical Physics. 153: 094105. PMID 32891102 DOI: 10.1063/5.0012753  0.423
2020 Valeev EF, Shiozaki T. Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]. The Journal of Chemical Physics. 153: 097101. PMID 32891086 DOI: 10.1063/5.0020567  0.348
2020 Peng C, Lewis CA, Wang X, Clement MC, Pierce K, Rishi V, Pavošević F, Slattery S, Zhang J, Teke N, Kumar A, Masteran C, Asadchev A, Calvin JA, Valeev EF. Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure. The Journal of Chemical Physics. 153: 044120. PMID 32752656 DOI: 10.1063/5.0005889  0.345
2020 Kottmann JS, Bischoff FA, Valeev EF. Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy. The Journal of Chemical Physics. 152: 074105. PMID 32087647 DOI: 10.1063/1.5141880  0.43
2019 Wang CX, Li Y, Li ZF, Liu ZJ, Valeev EF, Moskaleva LV. A Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound. The Journal of Physical Chemistry. A. PMID 31815471 DOI: 10.1021/Acs.Jpca.9B11089  0.306
2019 Teke NK, Pavošević F, Peng C, Valeev EF. Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules. The Journal of Chemical Physics. 150: 214103. PMID 31176326 DOI: 10.1063/1.5090983  0.401
2019 Rishi V, Valeev EF. Can the distinguishable cluster approximation be improved systematically by including connected triples? The Journal of Chemical Physics. 151: 064102. DOI: 10.1063/1.5097150  0.369
2019 Williams‐Young DB, Petrone A, Sun S, Stetina TF, Lestrange P, Hoyer CE, Nascimento DR, Koulias L, Wildman A, Kasper J, Goings JJ, Ding F, DePrince AE, Valeev EF, Li X. The Chronus Quantum software package Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1436  0.4
2019 Peng C, Calvin JA, Valeev EF. Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms International Journal of Quantum Chemistry. 119: e25894. DOI: 10.1002/Qua.25894  0.375
2018 Peng C, Clement MC, Valeev EF. State-Averaged Pair Natural Orbitals for Excited States: A Route Towards Efficient Equation of Motion Coupled-Cluster. Journal of Chemical Theory and Computation. PMID 30252467 DOI: 10.1021/Acs.Jctc.8B00171  0.361
2018 Clement MC, Zhang J, Lewis CA, Yang C, Valeev EF. Optimized pair natural orbitals for the coupled cluster methods. Journal of Chemical Theory and Computation. PMID 30068085 DOI: 10.1021/Acs.Jctc.8B00294  0.393
2017 Pavošević F, Peng C, Ortiz JV, Valeev EF. Communication: Explicitly correlated formalism for second-order single-particle Green's function. The Journal of Chemical Physics. 147: 121101. PMID 28964023 DOI: 10.1063/1.5000916  0.377
2017 Guo Y, Sivalingam K, Valeev EF, Neese F. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics. 147: 064110. PMID 28810785 DOI: 10.1063/1.4996560  0.415
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  0.785
2017 Pavošević F, Peng C, Pinski P, Riplinger C, Neese F, Valeev EF. SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals. The Journal of Chemical Physics. 146: 174108. PMID 28477585 DOI: 10.1063/1.4979993  0.406
2017 Saitow M, Becker U, Riplinger C, Valeev EF, Neese F. A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics. 146: 164105. PMID 28456208 DOI: 10.1063/1.4981521  0.471
2017 Hollman DS, Schaefer HF, Valeev EF. Fast construction of the exchange operator in an atom-centred basis with concentric atomic density fitting Molecular Physics. 115: 2065-2076. DOI: 10.1080/00268976.2017.1346312  0.758
2016 Peng C, Calvin JA, Pavošević F, Zhang J, Valeev EF. Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework. The Journal of Physical Chemistry. A. PMID 27966947 DOI: 10.1021/Acs.Jpca.6B10150  0.393
2016 Lewis CA, Calvin JA, Valeev EF. Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange. Journal of Chemical Theory and Computation. PMID 27783506 DOI: 10.1021/Acs.Jctc.6B00884  0.398
2016 Johnson CM, Doran AE, Zhang J, Valeev EF, Hirata S. Monte Carlo explicitly correlated second-order many-body perturbation theory. The Journal of Chemical Physics. 145: 154115. PMID 27782476 DOI: 10.1063/1.4964854  0.455
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  0.355
2016 Wang YM, Hättig C, Reine S, Valeev E, Kjærgaard T, Kristensen K. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context. The Journal of Chemical Physics. 144: 204112. PMID 27250284 DOI: 10.1063/1.4951696  0.374
2016 Pavošević F, Pinski P, Riplinger C, Neese F, Valeev EF. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. The Journal of Chemical Physics. 144: 144109. PMID 27083710 DOI: 10.1063/1.4945444  0.461
2016 Guo Y, Sivalingam K, Valeev EF, Neese F. SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics. 144: 094111. PMID 26957161 DOI: 10.1063/1.4942769  0.458
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  0.444
2016 Zhang J, Calvin JA, Valeev EF. Anatomy of molecular properties evaluated with explicitly correlated electronic wave functions Molecular Physics. 114: 2894-2909. DOI: 10.1080/00268976.2016.1200754  0.374
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. The Journal of Chemical Physics. 143: 034108. PMID 26203015 DOI: 10.1063/1.4926879  0.417
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  0.74
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  0.405
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  0.724
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  0.453
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  0.431
2014 Pavošević F, Neese F, Valeev EF. Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics. 141: 054106. PMID 25106569 DOI: 10.1063/1.4890002  0.375
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  0.777
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  0.733
2013 Bischoff FA, Valeev EF. Computing molecular correlation energies with guaranteed precision. The Journal of Chemical Physics. 139: 114106. PMID 24070278 DOI: 10.1063/1.4820404  0.467
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  0.431
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. PMID 26605729 DOI: 10.1021/Ct3005547  0.373
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  0.403
2012 Zhang J, Valeev EF. Hybrid one-electron/many-electron methods for ionized states of molecular clusters. Physical Chemistry Chemical Physics : Pccp. 14: 7863-71. PMID 22563580 DOI: 10.1039/C2Cp40222J  0.41
2012 Kong L, Bischoff FA, Valeev EF. Explicitly correlated R12/F12 methods for electronic structure. Chemical Reviews. 112: 75-107. PMID 22176553 DOI: 10.1021/Cr200204R  0.334
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  0.312
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  0.757
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. PMID 26606216 DOI: 10.1021/Ct100396Y  0.447
2011 Kong L, Valeev EF. SF-[2]R12: a spin-adapted explicitly correlated method applicable to arbitrary electronic states. The Journal of Chemical Physics. 135: 214105. PMID 22149777 DOI: 10.1063/1.3664729  0.397
2011 Kong L, Valeev EF. A novel interpretation of reduced density matrix and cumulant for electronic structure theories. The Journal of Chemical Physics. 134: 214109. PMID 21663346 DOI: 10.1063/1.3596948  0.37
2011 Bischoff FA, Valeev EF. Low-order tensor approximations for electronic wave functions: Hartree-Fock method with guaranteed precision. The Journal of Chemical Physics. 134: 104104. PMID 21405153 DOI: 10.1063/1.3560091  0.402
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  0.558
2010 Kong L, Valeev EF. Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field. The Journal of Chemical Physics. 133: 174126. PMID 21054025 DOI: 10.1063/1.3499600  0.423
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  0.363
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  0.481
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  0.408
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  0.383
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  0.375
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  0.428
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  0.387
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)R12 model. The Journal of Chemical Physics. 128: 244113. PMID 18601323 DOI: 10.1063/1.2939577  0.43
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  0.475
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  0.326
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  0.459
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  0.377
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  0.324
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  0.782
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  0.328
2006 Valeev EF. Combining explicitly correlated R12 and Gaussian geminal electronic structure theories. The Journal of Chemical Physics. 125: 244106. PMID 17199339 DOI: 10.1063/1.2403852  0.459
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. The Journal of Chemical Physics. 125: 204307. PMID 17144700 DOI: 10.1063/1.2378766  0.409
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: 9882-6. PMID 16866546 DOI: 10.1021/Ja061827H  0.35
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  0.389
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  0.443
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  0.437
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  0.378
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  0.424
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  0.45
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  0.598
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+  0.613
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  0.405
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  0.711
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  0.597
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  0.577
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  0.662
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  0.637
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  0.666
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  0.631
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. DOI: 10.1021/Jp0039114  0.61
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  0.663
2000 Valeev EF, Schaefer HF. Evaluation of two-electron integrals for explicit r12 theories Journal of Chemical Physics. 113: 3990-3995. DOI: 10.1063/1.1288375  0.407
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  0.349
1998 Valeev EF, Schaefer HF. The protonated water dimer: Brueckner methods remove the spurious C1 symmetry minimum Journal of Chemical Physics. 108: 7197-7201. DOI: 10.1063/1.476137  0.393
Show low-probability matches.