Revised self-consistent continuum solvation in electronic-structure calculations

Minimal parameter implicit solvent model for ab initio electronic-structure calculations

(2011) J. Dziedzic et al.   EPL

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

(2011) Yanli Li et al.   PHYSICAL REVIEW B

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

(2011) Ismaila Dabo et al.   PHYSICAL REVIEW B

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

(2010) Adrian W. Lange et al.   JOURNAL OF CHEMICAL PHYSICS

A variational formulation of the polarizable continuum model

(2010) Filippo Lipparini et al.   JOURNAL OF CHEMICAL PHYSICS

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

(2009) Andreas Klamt et al.   ACCOUNTS OF CHEMICAL RESEARCH

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

(2009) Verónica M. Sánchez et al.   JOURNAL OF CHEMICAL PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS