Natural Polarizability and Flexibility via Explicit Valency: the Case of Water.
Kale S, Herzfeld J.
Journal of Chemical Physics 136, 084109 (2012).
Abstract
Soft Shifted Force Compensation for Strongly Ionic Systems.
Kale S, Herzfeld J.
Journal of Chemical Theory and Computation 7, 3620-3624 (2011).
Abstract
Lewis-Inspired Representation of Dissociable Water in Clusters and Grotthuss Chains.
Kale S, Herzfeld J, Dai S, Blank M.
Journal of Biological Physics 38, 49-60 (2011).
Abstract
Reactive MM: An efficient force field with explicit valence electron pairs.
Kale S, Herzfeld J.
American Chemical Society Meeting COMP 306 (March 2011).
Abstract
Efficient reaction force field: From proton transport to simple organic reactions.
Kale S, Herzfeld J.
American Chemical Society Meeting PHYS 350 (August 2010).
Abstract
A Simple Model for Amphiprotic Water and Proton Transfer Reactions.
Kale S, Herzfeld J.
Biophysical J. 96, 240A Supplement 1 (February 2009).
Abstract
Applications of a simple reaction force field for polarization, H-bonding, and proton transfer in peptides and water.
Kale S, Herzfeld J.
American Chemical Society Meeting PHYS 308 (August 2008).
Abstract
Monte Carlo simulations of neutral, protonated and deprotonated clusters of Lewis Water.
Kale S, Dai SZ, Vugmeyster L, Blank M, Herzfeld J.
American Chemical Society Meeting PHYS 64 (August 2007).
Abstract
Efficient LEWIS potentials for water, its ions and other second row hydrides.
Herzfeld J, Dai SZ, Blank M.
American Chemical Society Meeting PHYS 544 (August 2007).
Abstract
A model for polarizable and ionizable water.
Herzfeld J, Blank M, Dai SZ.
Biophysical J. 567A Suppl. S (January 2007).
Abstract
