Marenich AV - Search Results

1

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

2

Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.

Liu J, Kelly CP, Goren AC, Marenich AV, Cramer CJ, Truhlar DG, Zhan CG. Liu J, et al. Among authors: marenich av. J Chem Theory Comput. 2010 Mar 4;6(4):1109-1117. doi: 10.1021/ct100025j. J Chem Theory Comput. 2010. PMID: 20419072 Free PMC article.

3

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

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

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

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