Marenich AV - Search Results

1

Quantum mechanical continuum solvation models for ionic liquids.

Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Bernales VS, et al. Among authors: marenich av. J Phys Chem B. 2012 Aug 2;116(30):9122-9. doi: 10.1021/jp304365v. Epub 2012 Jul 13. J Phys Chem B. 2012. PMID: 22734466

2

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Phys Chem B. 2009 May 7;113(18):6378-96. doi: 10.1021/jp810292n. J Phys Chem B. 2009. PMID: 19366259

3

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry.

Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Ribeiro RF, et al. Among authors: marenich av. Phys Chem Chem Phys. 2011 Jun 21;13(23):10908-22. doi: 10.1039/c0cp02784g. Epub 2011 May 12. Phys Chem Chem Phys. 2011. PMID: 21566800

4

Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation.

Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Ribeiro RF, et al. Among authors: marenich av. J Phys Chem B. 2011 Dec 15;115(49):14556-62. doi: 10.1021/jp205508z. Epub 2011 Nov 21. J Phys Chem B. 2011. PMID: 21875126

5

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models.

McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. McGrath MJ, et al. Among authors: marenich av. Phys Chem Chem Phys. 2013 Aug 28;15(32):13578-85. doi: 10.1039/c3cp51762d. Phys Chem Chem Phys. 2013. PMID: 23831584

6

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models.

Marenich AV, Ding W, Cramer CJ, Truhlar DG. Marenich AV, et al. J Phys Chem Lett. 2012 Jun 7;3(11):1437-42. doi: 10.1021/jz300416r. Epub 2012 May 14. J Phys Chem Lett. 2012. PMID: 26285618

7

Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Phys Chem B. 2009 Apr 9;113(14):4538-43. doi: 10.1021/jp809094y. J Phys Chem B. 2009. PMID: 19253989

8

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Ribeiro RF, et al. Among authors: marenich av. J Comput Aided Mol Des. 2010 Apr;24(4):317-33. doi: 10.1007/s10822-010-9333-9. Epub 2010 Apr 1. J Comput Aided Mol Des. 2010. PMID: 20358259

9

Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling.

Marenich AV, Cramer CJ, Truhlar DG. Marenich AV, et al. J Phys Chem B. 2015 Jan 22;119(3):958-67. doi: 10.1021/jp506293w. Epub 2014 Sep 24. J Phys Chem B. 2015. PMID: 25159827

10

Computational electrochemistry: prediction of liquid-phase reduction potentials.

Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Marenich AV, et al. Phys Chem Chem Phys. 2014 Aug 7;16(29):15068-106. doi: 10.1039/c4cp01572j. Epub 2014 Jun 24. Phys Chem Chem Phys. 2014. PMID: 24958074

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