The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions

The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions

(2020) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

(2019) Debbie Zhuang et al.   Journal of Physical Chemistry Letters

Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics

(2019) Jie Liu et al.   Journal of Physical Chemistry Letters

Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi

(2018) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

Origin of Many-Body Vibrational Frequency Shifts in Water Clusters

(2018) Joseph P Heindel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory

(2018) Jinfeng Liu et al.   Chemical Science

Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

(2018) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Understanding the many-body expansion for large systems. II. Accuracy considerations

(2016) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

(2016) Pushp Bajaj et al.   Journal of Chemical Theory and Computation

Local Aqueous Solvation Structure Around Ca2+ During Ca2+···Cl– Pair Formation

(2016) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Terahertz echoes reveal the inhomogeneity of aqueous salt solutions

(2016) Andrey Shalit et al.   Nature Chemistry

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

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

(2016) Y. Chen et al.   Science Advances

A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction

(2015) Jasper C. Werhahn et al.   CHEMICAL PHYSICS LETTERS

Many-Body Basis Set Superposition Effect

(2015) John F. Ouyang 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

Aiming for Benchmark Accuracy with the Many-Body Expansion

(2014) Ryan M. Richard et al.   ACCOUNTS OF CHEMICAL RESEARCH

Predictions for water clusters from a first-principles two- and three-body force field

(2014) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions

(2014) Jasper C. Werhahn et al.   JOURNAL OF CHEMICAL PHYSICS

Universal scaling of potential energy functions describing intermolecular interactions. I. Foundations and scalable forms of new generalized Mie, Lennard-Jones, Morse, and Buckingham exponential-6 potentials

(2014) Sotiris S. Xantheas et al.   JOURNAL OF CHEMICAL PHYSICS

Trouble with the Many-Body Expansion

(2014) John F. Ouyang et al.   Journal of Chemical Theory and Computation

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

Hydration structure of salt solutions from ab initio molecular dynamics

(2013) Arindam Bankura et al.   JOURNAL OF CHEMICAL PHYSICS

N-body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters

(2013) J. Coleman Howard et al.   JOURNAL OF CHEMICAL PHYSICS

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

Effects of additives on the stability of electrolytes for all-vanadium redox flow batteries

(2011) Jianlu Zhang et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic modelling of the effects of ion diffusion and side reactions on the capacity loss for vanadium redox flow battery

(2011) Ao Tang et al.   JOURNAL OF POWER SOURCES

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Effect of Ions on the Structure of Water: Structure Making and Breaking

(2009) Yizhak Marcus   CHEMICAL REVIEWS

Hofmeister effects: an explanation for the impact of ionic liquids on biocatalysis

(2009) Zhen Yang   JOURNAL OF BIOTECHNOLOGY

Anharmonicities and Isotopic Effects in the Vibrational Spectra of X−·H2O, ·HDO, and ·D2O [X = Cl, Br, and I] Binary Complexes†

(2009) Samantha Horvath et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Car–Parrinello Molecular Dynamics Simulations of CaCl2Aqueous Solutions

(2008) Teodora Todorova et al.   Journal of Chemical Theory and Computation

Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions†

(2008) Collin D. Wick et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Infrared Action Spectra of Ca2+(H2O)11−69Exhibit Spectral Signatures for Condensed-Phase Structures with Increasing Cluster Size

(2008) Matthew F. Bush et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichlorethane

(2007) Collin D. Wick et al.   Journal of Physical Chemistry C