Natural polarizability and flexibility via explicit valency: The case of water

Lewis-inspired representation of dissociable water in clusters and Grotthuss chains

(2011) Seyit Kale et al.   JOURNAL OF BIOLOGICAL PHYSICS

Pairwise Long-Range Compensation for Strongly Ionic Systems

(2011) Seyit Kale et al.   Journal of Chemical Theory and Computation

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data

(2009) Kjartan T. Wikfeldt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

(2009) S. T. Roberts et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

POLIR: Polarizable, flexible, transferable water potential optimized for IR spectroscopy

(2008) Parminder K. Mankoo et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport

(2008) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B