Friesner RA - Search Results

1

Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC.

Hall ML, Zhang J, Bochevarov AD, Friesner RA. Hall ML, et al. Among authors: friesner ra. J Chem Theory Comput. 2010 Dec 14;6(12):3647-3663. doi: 10.1021/ct100418n. J Chem Theory Comput. 2010. PMID: 21286233 Free PMC article.

2

Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory.

Knoll EH, Friesner RA. Knoll EH, et al. Among authors: friesner ra. J Phys Chem B. 2006 Sep 28;110(38):18787-802. doi: 10.1021/jp0619888. J Phys Chem B. 2006. PMID: 16986869

3

A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme.

Friesner RA, Knoll EH, Cao Y. Friesner RA, et al. J Chem Phys. 2006 Sep 28;125(12):124107. doi: 10.1063/1.2263795. J Chem Phys. 2006. PMID: 17014166

4

The densities produced by the density functional theory: comparison to full configuration interaction.

Bochevarov AD, Friesner RA. Bochevarov AD, et al. Among authors: friesner ra. J Chem Phys. 2008 Jan 21;128(3):034102. doi: 10.1063/1.2821123. J Chem Phys. 2008. PMID: 18205483

5

Density functional localized orbital corrections for transition metals.

Rinaldo D, Tian L, Harvey JN, Friesner RA. Rinaldo D, et al. Among authors: friesner ra. J Chem Phys. 2008 Oct 28;129(16):164108. doi: 10.1063/1.2974101. J Chem Phys. 2008. PMID: 19045248 Free PMC article.

6

Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions.

Goldfeld DA, Bochevarov AD, Friesner RA. Goldfeld DA, et al. Among authors: friesner ra. J Chem Phys. 2008 Dec 7;129(21):214105. doi: 10.1063/1.3008062. J Chem Phys. 2008. PMID: 19063542 Free PMC article.

7

Quantitative DFT modeling of the enantiomeric excess for dioxirane-catalyzed epoxidations.

Schneebeli ST, Hall ML, Breslow R, Friesner R. Schneebeli ST, et al. J Am Chem Soc. 2009 Mar 25;131(11):3965-73. doi: 10.1021/ja806951r. J Am Chem Soc. 2009. PMID: 19243187 Free PMC article.

8

Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid.

Wang L, Abel R, Friesner RA, Berne BJ. Wang L, et al. Among authors: friesner ra. J Chem Theory Comput. 2009 Jun 9;5(6):1462-1473. doi: 10.1021/ct900078k. J Chem Theory Comput. 2009. PMID: 19851475 Free PMC article.

9

QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism.

Tian L, Friesner RA. Tian L, et al. Among authors: friesner ra. J Chem Theory Comput. 2009;5(5):1421-1431. doi: 10.1021/ct900040n. J Chem Theory Comput. 2009. PMID: 20046929 Free PMC article.

10

Localized orbital corrections for the calculation of barrier heights in density functional theory.

Hall ML, Goldfeld DA, Bochevarov AD, Friesner RA. Hall ML, et al. Among authors: friesner ra. J Chem Theory Comput. 2009 Nov 10;5(11):2996-3009. doi: 10.1021/ct9003965. J Chem Theory Comput. 2009. PMID: 20161583 Free PMC article.

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