Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization

Accurate Description of Aqueous Carbonate Ions: An Effective Polarization Model Verified by Neutron Scattering

(2012) Philip E. Mason et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ions in solutions: Determining their polarizabilities from first-principles

(2011) John J. Molina et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Properties of Organic Solvents from Non-Polarizable Molecular Dynamics Simulation with Electronic Continuum Model and Density Functional Theory

(2011) Sanghun Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarization and charge transfer in the hydration of chloride ions

(2010) Zhen Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields

(2010) Erik Wernersson et al.   Journal of Chemical Theory and Computation

Variation of Ion Polarizability from Vacuum to Hydration: Insights from Hirshfeld Partitioning

(2010) Brad A. Bauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach

(2009) Ricardo A. Mata et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic continuum model for molecular dynamics simulations

(2009) I. V. Leontyev et al.   JOURNAL OF CHEMICAL PHYSICS

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulations of imidazolium ionic liquids: when does the cation charge distribution matter?

(2009) R M Lynden-Bell et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Simulations of a Protein Crystal: Explicit Treatment of Crystallization Conditions Links Theory and Experiment in the Streptavidin−Biotin Complex†

(2008) David S. Cerutti et al.   BIOCHEMISTRY

Electronic properties of liquid water by sequential molecular dynamics/density functional theory

(2008) Claude Millot et al.   CHEMICAL PHYSICS LETTERS

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics

(2008) Tristan G. A. Youngs et al.   CHEMPHYSCHEM

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Effects of Hofmeister Anions on the Phase Transition Temperature of Elastin-like Polypeptides

(2008) Younhee Cho et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizabilities of individual molecules and ions in liquids from first principles

(2008) M Salanne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER