Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations

Capturing Many-Body Interactions with Classical Dipole Induction Models

(2017) Chengwen Liu et al.   Journal of Chemical Theory and Computation

Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis

(2017) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

(2017) Alex Albaugh et al.   Journal of Physical Chemistry Letters

An optimized charge penetration model for use with the AMOEBA force field

(2017) Joshua A. Rackers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

(2016) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

(2016) Yuezhi Mao et al.   Journal of Chemical Theory and Computation

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

(2016) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Advanced Potential Energy Surfaces for Molecular Simulation

(2016) Alex Albaugh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

(2016) Paul R. Horn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

(2016) Marc Riera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water

(2015) Marielle Soniat et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

(2015) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

(2015) Alex Albaugh et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient treatment of induced dipoles

(2015) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

(2015) Qiantao Wang et al.   Journal of Chemical Theory and Computation

Charge Transfer Models of Zinc and Magnesium in Water

(2015) Marielle Soniat et al.   Journal of Chemical Theory and Computation

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald

(2015) Louis Lagardère et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

(2015) Jan Řezáč et al.   Journal of Chemical Theory and Computation

i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions

(2015) Daniel J. Arismendi-Arrieta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge transfer effects of ions at the liquid water/vapor interface

(2014) Marielle Soniat et al.   JOURNAL OF CHEMICAL PHYSICS

Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis

(2014) Nengjie Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

(2014) Filippo Lipparini 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

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

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

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory

(2012) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

The effects of charge transfer on the properties of liquid water

(2011) Alexis J. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Directional Dependence of Hydrogen Bonds: A Density-Based Energy Decomposition Analysis and Its Implications on Force Field Development

(2011) Zhenyu Lu et al.   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

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

(2011) Yirong Mo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Wavefunction methods for noncovalent interactions

(2011) Edward G. Hohenstein et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Including Charge Penetration Effects in Molecular Modeling

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

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

(2009) Brad A. Bauer et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Damping functions in the effective fragment potential method

(2009) Lyudmila V. Slipchenko† et al.   MOLECULAR PHYSICS

Accuracy of typical approximations in classical models of intermolecular polarization

(2008) Pär Söderhjelm et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration Water Dynamics Near Biological Interfaces†

(2008) Margaret E. Johnson et al.   JOURNAL OF PHYSICAL CHEMISTRY B