A wave-function based approach for polarizable charge model: Systematic comparison of polarization effects on protic, aprotic, and ionic liquids

Molecular dynamics simulation of imidazolium-based ionic liquids. II. Transport coefficients

(2009) M. H. Kowsari et al.   JOURNAL OF CHEMICAL PHYSICS

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models

(2009) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

(2009) Hans S. Smalø et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Force Field for Protein with Charge Response Kernel

(2009) Miho Isegawa et al.   Journal of Chemical Theory and Computation

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

(2009) Wangshen Xie et al.   Journal of Chemical Theory and Computation

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

(2009) Somisetti V. Sambasivarao et al.   Journal of Chemical Theory and Computation

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

The Properties of Water: Insights from Quantum Simulations†

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Many-body effects and simulations of potassium channels

(2009) C. J. Illingworth et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

(2008) Hao Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient

(2008) M. H. Kowsari et al.   JOURNAL OF CHEMICAL PHYSICS

A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space

(2008) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients

(2008) Takeshi Yamamoto   JOURNAL OF CHEMICAL PHYSICS

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models†

(2008) Tsun-Mei Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Study of the Temperature-Dependent Optical Kerr Effect Spectra and Intermolecular Dynamics of Room Temperature Ionic Liquid 1-Methoxyethylpyridinium Dicyanoamide

(2008) Zhonghan Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding Ionic Liquids at the Molecular Level: Facts, Problems, and Controversies

(2007) Hermann Weingärtner   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION