Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces

Revisiting the hydration structure of aqueous Na+

(2017) M. Galib et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Body Interactions in Ice

(2017) C. Huy Pham et al.   Journal of Chemical Theory and Computation

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

(2016) Francesco Paesani   ACCOUNTS OF CHEMICAL RESEARCH

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

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

(2016) L. B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy 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

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

(2016) Gregory R. Medders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm

(2016) William T. S. Cole et al.   SCIENCE

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

(2016) J. O. Richardson et al.   SCIENCE

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian 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

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

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

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

(2014) Arindam Bankura et al.   Journal of Physical Chemistry C

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

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

A Critical Assessment of Two-Body and Three-Body Interactions in Water

(2013) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

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 a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

(2012) Volodymyr Babin et al.   Journal of Physical Chemistry Letters

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

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

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

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

Interaction energies of large clusters from many-body expansion

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

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

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

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

(2009) Yimin Wang et al.   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

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

(2008) Robert Bukowski 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