Friesner RA - Search Results

1

Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations.

Debnath S, Neufeld VA, Jacobson LD, Rudshteyn B, Weber JL, Berkelbach TC, Friesner RA. Debnath S, et al. Among authors: friesner ra. J Phys Chem A. 2023 Nov 9;127(44):9178-9184. doi: 10.1021/acs.jpca.3c04369. Epub 2023 Oct 25. J Phys Chem A. 2023. PMID: 37878768 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

Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory.

Hughes TF, Friesner RA. Hughes TF, et al. Among authors: friesner ra. J Phys Chem B. 2011 Jul 28;115(29):9280-9. doi: 10.1021/jp2026576. Epub 2011 Jun 30. J Phys Chem B. 2011. PMID: 21678966

4

Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method.

Jerome SV, Hughes TF, Friesner RA. Jerome SV, et al. Among authors: friesner ra. J Phys Chem B. 2014 Jul 17;118(28):8008-16. doi: 10.1021/jp501086h. Epub 2014 Apr 23. J Phys Chem B. 2014. PMID: 24707985

5

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

Jacobson LD, Bochevarov AD, Watson MA, Hughes TF, Rinaldo D, Ehrlich S, Steinbrecher TB, Vaitheeswaran S, Philipp DM, Halls MD, Friesner RA. Jacobson LD, et al. Among authors: friesner ra. J Chem Theory Comput. 2017 Nov 14;13(11):5780-5797. doi: 10.1021/acs.jctc.7b00764. Epub 2017 Oct 17. J Chem Theory Comput. 2017. PMID: 28957627

6

On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.

Shee J, Rudshteyn B, Arthur EJ, Zhang S, Reichman DR, Friesner RA. Shee J, et al. Among authors: friesner ra. J Chem Theory Comput. 2019 Apr 9;15(4):2346-2358. doi: 10.1021/acs.jctc.9b00083. Epub 2019 Mar 27. J Chem Theory Comput. 2019. PMID: 30883110

7

Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations.

Li G, Rudshteyn B, Shee J, Weber JL, Coskun D, Bochevarov AD, Friesner RA. Li G, et al. Among authors: friesner ra. J Chem Theory Comput. 2020 Apr 14;16(4):2109-2123. doi: 10.1021/acs.jctc.9b00875. Epub 2020 Mar 20. J Chem Theory Comput. 2020. PMID: 32150400

8

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo.

Rudshteyn B, Coskun D, Weber JL, Arthur EJ, Zhang S, Reichman DR, Friesner RA, Shee J. Rudshteyn B, et al. Among authors: friesner ra. J Chem Theory Comput. 2020 May 12;16(5):3041-3054. doi: 10.1021/acs.jctc.0c00070. Epub 2020 Apr 29. J Chem Theory Comput. 2020. PMID: 32293882

9

Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction.

Kumar M, Shee J, Rudshteyn B, Reichman DR, Friesner RA, Miller CE, Francisco JS. Kumar M, et al. Among authors: friesner ra. J Am Chem Soc. 2020 Jun 17;142(24):10806-10813. doi: 10.1021/jacs.0c02360. Epub 2020 Jun 5. J Am Chem Soc. 2020. PMID: 32431151 Free PMC article.

10

In silico prediction of annihilators for triplet-triplet annihilation upconversion via auxiliary-field quantum Monte Carlo.

Weber JL, Churchill EM, Jockusch S, Arthur EJ, Pun AB, Zhang S, Friesner RA, Campos LM, Reichman DR, Shee J. Weber JL, et al. Among authors: friesner ra. Chem Sci. 2020 Nov 17;12(3):1068-1079. doi: 10.1039/d0sc03381b. Chem Sci. 2020. PMID: 34163873 Free PMC article.

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