Marenich AV - Search Results

1

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.

Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2007 Nov;3(6):2011-33. doi: 10.1021/ct7001418. J Chem Theory Comput. 2007. PMID: 26636198

2

Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2013 Aug 13;9(8):3649-59. doi: 10.1021/ct400329u. Epub 2013 Jul 16. J Chem Theory Comput. 2013. PMID: 26584118

3

Generalized Born Solvation Model SM12.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2013 Jan 8;9(1):609-20. doi: 10.1021/ct300900e. Epub 2012 Dec 18. J Chem Theory Comput. 2013. PMID: 26589059

4

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.

Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2012 Feb 14;8(2):527-41. doi: 10.1021/ct200866d. Epub 2012 Feb 3. J Chem Theory Comput. 2012. PMID: 26596602

5

Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling.

Kim Y, Marenich AV, Zheng J, Kim KH, Kołodziejska-Huben M, Rostkowski M, Paneth P, Truhlar DG. Kim Y, et al. Among authors: marenich av. J Chem Theory Comput. 2009 Jan 13;5(1):59-67. doi: 10.1021/ct800345j. J Chem Theory Comput. 2009. PMID: 26609820

6

Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2010 Sep 14;6(9):2829-44. doi: 10.1021/ct100267s. J Chem Theory Comput. 2010. PMID: 26616084

7

Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent.

Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Ribeiro RF, et al. Among authors: marenich av. J Chem Theory Comput. 2009 Sep 8;5(9):2284-300. doi: 10.1021/ct900258f. J Chem Theory Comput. 2009. PMID: 26616615

8

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2009 Sep 8;5(9):2447-64. doi: 10.1021/ct900312z. Epub 2009 Aug 12. J Chem Theory Comput. 2009. PMID: 26616625

9

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Chem Theory Comput. 2008 Jun;4(6):877-87. doi: 10.1021/ct800029c. J Chem Theory Comput. 2008. PMID: 26621228 No abstract available.

10

Charge Model 4 and Intramolecular Charge Polarization.

Olson RM, Marenich AV, Cramer CJ, Truhlar DG. Olson RM, et al. Among authors: marenich av. J Chem Theory Comput. 2007 Nov;3(6):2046-54. doi: 10.1021/ct7001607. J Chem Theory Comput. 2007. PMID: 26636200

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