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- Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
- The journal of physical chemistry. B
- 2009

We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, whereâ€¦ (More)

- Aleksandr V. Marenich, Ryan M. Olson, Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar
- Journal of chemical theory and computation
- 2007

A new universal continuum solvation model (where "universal" denotes applicable to all solvents), called SM8, is presented. It is an implicit solvation model, also called a continuum solvation model,â€¦ (More)

- Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
- Journal of chemical theory and computation
- 2009

We present a new self-consistent reaction field continuum solvation model based on the generalized Born (GB) approximation for the bulk electrostatic contribution to the free energy of solvation. Theâ€¦ (More)

- Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
- The journal of physical chemistry. B
- 2009

The SM6, SM8, and SMD quantum mechanical aqueous continuum solvation models are applied to predict free energies of aqueous solvation for 61 molecules in the SAMPL1 test set described elsewhereâ€¦ (More)

We present results of density functional calculations for the standard reduction potential of the Ru|Ru couple in aqueous solution. The metal cations are modeled as [Ru(H2O)n] q+ surrounded byâ€¦ (More)

- Aleksandr V. Marenich, Pei-Han Yong, Isaac B. Bersuker, James E. Boggs
- Journal of Chemical Information and Modeling
- 2008

The electron-conformational method has been employed to reveal the pharmacophore (Pha) and to predict antidiabetic activity, studying 154 compounds in the class of guanidino- andâ€¦ (More)

- Aleksandr V. Marenich, Steven V Jerome, Christopher J. Cramer, Donald G. Truhlar
- Journal of chemical theory and computation
- 2012

We propose a novel approach to deriving partial atomic charges from population analysis. The new model, called Charge Model 5 (CM5), yields class IV partial atomic charges by mapping from thoseâ€¦ (More)

- Aleksandr V. Marenich, Junming Ho, Michelle L. Coote, Christopher J. Cramer, Donald G. Truhlar
- Physical chemistry chemical physics : PCCP
- 2014

This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and otherâ€¦ (More)

- Raphael F. Ribeiro, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
- Journal of Computer-Aided Molecular Design
- 2010

We applied the solvation models SM8, SM8AD, and SMD in combination with the Minnesota M06-2X density functional to predict vacuum-water transfer free energies (Task 1) and tautomeric ratios inâ€¦ (More)

- Junjun Liu, Casey P. Kelly, +4 authors Chang-Guo Zhan
- Journal of chemical theory and computation
- 2010

Building on the SVPE (surface and volume polarization for electrostatics) model for electrostatic contributions to the free energy of solvation with explicit consideration of both surface and volumeâ€¦ (More)