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

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

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

On the representation of many-body interactions in water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

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

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

Exploring Ion–Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering

(2015) Miriam Kohagen et al.   Journal of Physical Chemistry Letters

Origin of ion selectivity at the air/water interface

(2015) Lu Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aqueous Rechargeable Li and Na Ion Batteries

(2014) Haegyeom Kim et al.   CHEMICAL REVIEWS

Unraveling halide hydration: A high dilution approach

(2014) Valentina Migliorati et al.   JOURNAL OF CHEMICAL PHYSICS

A new polarizable force field for alkali and halide ions

(2014) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

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

Aqueous solutions: state of the art in ab initio molecular dynamics

(2014) A. A. Hassanali et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Extreme surface propensity of halide ions in water

(2014) Lukasz Piatkowski et al.   Nature Communications

Water Interfaces, Solvation, and Spectroscopy

(2013) Phillip L. Geissler   Annual Review of Physical Chemistry

Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces

(2013) Douglas J. Tobias et al.   Annual Review of Physical Chemistry

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL 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

Correlation trends in the ground-state static electric dipole polarizabilities of closed-shell atoms and ions

(2013) Yashpal Singh et al.   PHYSICAL REVIEW A

Hofmeister Phenomena: An Update on Ion Specificity in Biology

(2012) Pierandrea Lo Nostro et al.   CHEMICAL REVIEWS

A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field

(2012) Jin Yu Xiang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Development of ions-TIP4P-Ew force fields for molecular processes in bulk and at the aqueous interface using molecular simulations

(2012) Tiefeng Peng et al.   JOURNAL OF MOLECULAR LIQUIDS

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

(2012) Aude Marjolin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Interaction energies of large clusters from many-body expansion

(2011) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Watching the Low-Frequency Motions in Aqueous Salt Solutions: The Terahertz Vibrational Signatures of Hydrated Ions

(2011) Stefan Funkner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomistic simulation of ion solvation in water explains surface preference of halides

(2011) C. Caleman et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ion channels in toxicology

(2010) Iván Restrepo-Angulo et al.   JOURNAL OF APPLIED TOXICOLOGY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

(2010) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu 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

Current Status of the AMOEBA Polarizable Force Field

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

Selective Complexation of K+and Na+in Simple Polarizable Ion-Ligating Systems

(2010) David L. Bostick et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cooperativity in Ion Hydration

(2010) K. J. Tielrooij et al.   SCIENCE

Low-Frequency Modes of Aqueous Alkali Halide Solutions: Glimpsing the Hydrogen Bonding Vibration

(2010) I. A. Heisler et al.   SCIENCE

Water Dynamics in Salt Solutions Studied with Ultrafast Two-Dimensional Infrared (2D IR) Vibrational Echo Spectroscopy

(2009) Michael D. Fayer et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2009) Yizhak Marcus   CHEMICAL REVIEWS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic dampening dampens the anion propensity for the air-water interface

(2009) Collin D. Wick   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

Hydrated Alkali-Metal Cations: Infrared Spectroscopy and ab Initio Calculations of M+(H2O)x=2−5Ar cluster ions for M = Li, Na, K, and Cs

(2008) Dorothy J. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water as an Active Constituent in Cell Biology

(2007) Philip Ball   CHEMICAL REVIEWS