Development of an AMOEBA water model using GEM distributed multipoles

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

(2015) Marie L. Laury et al.   JOURNAL OF PHYSICAL CHEMISTRY B

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

(2014) Robert E. Duke et al.   Journal of Chemical Theory and Computation

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε

(2014) Raúl Fuentes-Azcatl et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids

(2014) Oleg N. Starovoytov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature

(2014) J. A. Sellberg et al.   NATURE

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Testing recent charge-on-spring type polarizable water models. I. Melting temperature and ice properties

(2012) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field

(2012) G. Andrés Cisneros   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Electrostatic Damping Functions and the Penetration Energy

(2011) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Including Charge Penetration Effects in Molecular Modeling

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

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

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

The Properties of Water: Insights from Quantum Simulations†

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

What ice can teach us about water interactions: a critical comparison of the performance of different water models

(2008) C. Vega et al.   FARADAY DISCUSSIONS

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

(2008) G. A. Cisneros et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY