Utility of chemical computations in predicting solution free energies of metal ions

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

(2016) Mangesh I. Chaudhari et al.   Journal of Chemical Theory and Computation

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions

(2016) Mangesh I. Chaudhari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion-Specific Effects in Carboxylate Binding Sites

(2016) Mark J. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration

(2015) Marielle Soniat et al.   Journal of Chemical Theory and Computation

Octa-Coordination and the Aqueous Ba2+ Ion

(2015) Mangesh I. Chaudhari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Concentration dependence of the Flory-Huggins interaction parameter in aqueous solutions of capped PEO chains

(2014) M. I. Chaudhari et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration of Kr(aq) in Dilute and Concentrated Solutions

(2014) Mangesh I. Chaudhari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of methyl-induced polarization in ion binding

(2013) M. Rossi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Combined Density Functional Theory (DFT) and Continuum Calculations of pKa in Carbonic Anhydrase

(2012) Dian Jiao et al.   BIOCHEMISTRY

Regularizing Binding Energy Distributions and the Hydration Free Energy of Protein Cytochrome C from All-Atom Simulations

(2012) Valéry Weber et al.   Journal of Chemical Theory and Computation

CO2 solvation free energy using quasi-chemical theory

(2011) Dian Jiao et al.   JOURNAL OF CHEMICAL PHYSICS

Design principles for K+selectivity in membrane transport

(2011) Sameer Varma et al.   JOURNAL OF GENERAL PHYSIOLOGY

Potassium-selective block of barium permeation through single KcsA channels

(2011) Kene N. Piasta et al.   JOURNAL OF GENERAL PHYSIOLOGY

Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures

(2011) David M. Rogers et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations

(2010) Mahesh Datt Bhatt et al.   APPLIED SURFACE SCIENCE

Multibody Effects in Ion Binding and Selectivity

(2010) Sameer Varma et al.   BIOPHYSICAL JOURNAL

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth

(2010) Dian Jiao et al.   Journal of Chemical Theory and Computation

Ion selectivity from local configurations of ligands in solutions and ion channels

(2009) D. Asthagiri et al.   CHEMICAL PHYSICS LETTERS

Quasichemical theory with a soft cutoff

(2009) Shaji Chempath et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

Role of attractive methane-water interactions in the potential of mean force between methane molecules in water

(2008) D. Asthagiri et al.   JOURNAL OF CHEMICAL PHYSICS

Distribution of Binding Energies of a Water Molecule in the Water Liquid−Vapor Interface†

(2008) Shaji Chempath et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding

(2008) Sameer Varma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water

(2007) Dubravko Sabo et al.   JOURNAL OF PHYSICAL CHEMISTRY B