Valeev EF - Search Results

1

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: valeev ef. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.

2

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

Sinnokrot MO, Valeev EF, Sherrill CD. Sinnokrot MO, et al. Among authors: valeev ef. J Am Chem Soc. 2002 Sep 11;124(36):10887-93. doi: 10.1021/ja025896h. J Am Chem Soc. 2002. PMID: 12207544

3

PSI3: an open-source Ab Initio electronic structure package.

Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. Crawford TD, et al. Among authors: valeev ef. J Comput Chem. 2007 Jul 15;28(9):1610-1616. doi: 10.1002/jcc.20573. J Comput Chem. 2007. PMID: 17420978

4

Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.

Hollman DS, Schaefer HF, Valeev EF. Hollman DS, et al. Among authors: valeev ef. J Chem Phys. 2014 Feb 14;140(6):064109. doi: 10.1063/1.4864755. J Chem Phys. 2014. PMID: 24527902

5

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions.

Hollman DS, Schaefer HF, Valeev EF. Hollman DS, et al. Among authors: valeev ef. J Chem Phys. 2015 Apr 21;142(15):154106. doi: 10.1063/1.4917519. J Chem Phys. 2015. PMID: 25903865

6

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.

Roskop LB, Kong L, Valeev EF, Gordon MS, Windus TL. Roskop LB, et al. Among authors: valeev ef. J Chem Theory Comput. 2014 Jan 14;10(1):90-101. doi: 10.1021/ct4006773. Epub 2013 Dec 4. J Chem Theory Comput. 2014. PMID: 26579894 No abstract available.

7

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.

Zhang J, Valeev EF. Zhang J, et al. Among authors: valeev ef. J Chem Theory Comput. 2012 Sep 11;8(9):3175-86. doi: 10.1021/ct3005547. Epub 2012 Aug 29. J Chem Theory Comput. 2012. PMID: 26605729

8

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Neese F, Valeev EF. Neese F, et al. Among authors: valeev ef. J Chem Theory Comput. 2011 Jan 11;7(1):33-43. doi: 10.1021/ct100396y. Epub 2010 Dec 3. J Chem Theory Comput. 2011. PMID: 26606216

9

Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods.

Roskop LB, Valeev EF, Carter EA, Gordon MS, Windus TL. Roskop LB, et al. Among authors: valeev ef. J Chem Theory Comput. 2016 Jul 12;12(7):3176-84. doi: 10.1021/acs.jctc.6b00315. Epub 2016 Jun 28. J Chem Theory Comput. 2016. PMID: 27281508

10

Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange.

Lewis CA, Calvin JA, Valeev EF. Lewis CA, et al. Among authors: valeev ef. J Chem Theory Comput. 2016 Dec 13;12(12):5868-5880. doi: 10.1021/acs.jctc.6b00884. Epub 2016 Nov 15. J Chem Theory Comput. 2016. PMID: 27783506

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