Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk

Relationship between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

(2021) Vinícius Wilian D. Cruzeiro et al.   Journal of Physical Chemistry Letters

Vapor–liquid equilibrium of water with the MB-pol many-body potential

(2021) Maria Carolina Muniz et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

(2021) Vinícius Wilian D. Cruzeiro et al.   Journal of Chemical Theory and Computation

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

(2020) Marc Riera et al.   Journal of Chemical Theory and Computation

Active learning of many-body configuration space: Application to the Cs+–water MB-nrg potential energy function as a case study

(2020) Yaoguang Zhai et al.   JOURNAL OF CHEMICAL PHYSICS

Nature of Alkali Ion–Water Interactions: Insights from Many-Body Representations and Density Functional Theory. II

(2020) Colin K. Egan et al.   Journal of Chemical Theory and Computation

Infrared signatures of isomer selectivity and symmetry breaking in the Cs+(H2O)3 complex using many-body potential energy functions

(2020) Marc Riera et al.   JOURNAL OF CHEMICAL PHYSICS

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

(2020) Marc Riera et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex

(2019) Pushp Bajaj et al.   Nature Chemistry

Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

(2019) Pushp Bajaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

(2019) Brandon B. Bizzarro et al.   Journal of Chemical Theory and Computation

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

(2019) Pushp Bajaj et al.   Journal of Physical Chemistry Letters

Temperature Dependence of Intramolecular Vibrational Bands in Small Water Clusters

(2019) Nagaprasad Reddy Samala et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

The end of ice I

(2019) Daniel R. Moberg et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential

(2018) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures

(2018) Kevin P. Bishop et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral molecular dynamic simulation of flexible molecular systems in their ground state: Application to the water dimer

(2018) Matthew Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

(2018) C. L. Vaillant et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

(2018) Pushp Bajaj et al.   JOURNAL OF CHEMICAL PHYSICS

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1–3 Clusters, with M = Li, Na, K, Rb, and Cs, through Many-Body Representations

(2018) Marc Riera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

(2018) Daniel R. Moberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron affinity of liquid water

(2018) Alex P. Gaiduk et al.   Nature Communications

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

(2018) Zhaoru Sun et al.   PHYSICAL REVIEW LETTERS

Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases

(2018) Daniel R. Moberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

(2018) Kelly M. Hunter et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neat Water–Vapor Interface: Proton Continuum and the Nonresonant Background

(2018) Sanghamitra Sengupta et al.   Journal of Physical Chemistry Letters

Orientational Distribution of Free O-H Groups of Interfacial Water is Exponential

(2018) Shumei Sun et al.   PHYSICAL REVIEW LETTERS

Mass density fluctuations in quantum and classical descriptions of liquid water

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

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Marc Riera et al.   JOURNAL OF CHEMICAL PHYSICS

Many-Body Interactions in Ice

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

Molecular Origin of the Vibrational Structure of Ice Ih

(2017) Daniel R. Moberg et al.   Journal of Physical Chemistry Letters

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

(2017) Sandra E. Brown et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Communication: Isotopic effects on tunneling motions in the water trimer

(2016) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

(2016) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan 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

Exploring Electrostatic Effects on the Hydrogen Bond Network of Liquid Water through Many-Body Molecular Dynamics

(2016) Shelby C. Straight et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

The effect of acid–base clustering and ions on the growth of atmospheric nano-particles

(2016) Katrianne Lehtipalo et al.   Nature Communications

Ambient and Modified Atmospheric Ion Chemistry: From Top to Bottom

(2015) Nicholas S. Shuman et al.   CHEMICAL REVIEWS

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

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

A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy

(2014) Iradwikanari Waluyo 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

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

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

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

Elucidating the mechanism of selective ion adsorption to the liquid water surface

(2012) D. E. Otten et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Interaction energies of large clusters from many-body expansion

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

Toward an Understanding of the Specific Ion Effect Using Density Functional Theory

(2011) Marcel D. Baer et al.   Journal of Physical Chemistry Letters

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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Parameter-free calculations of X-ray spectra with FEFF9

(2010) John J. Rehr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Rattling in the Cage: Ions as Probes of Sub-picosecond Water Network Dynamics

(2009) Diedrich A. Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ions at the Air-Water Interface: An End to a Hundred-Year-Old Mystery?

(2009) Yan Levin et al.   PHYSICAL REVIEW LETTERS

Polarizable Ions at Interfaces

(2009) Yan Levin   PHYSICAL REVIEW LETTERS

RNA Folding: Thermodynamic and Molecular Descriptions of the Roles of Ions

(2008) David E. Draper   BIOPHYSICAL JOURNAL

Ab initio theory and calculations of X-ray spectra

(2008) John J. Rehr et al.   COMPTES RENDUS PHYSIQUE

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ions in the Terrestrial Atmosphere and Other Solar System Atmospheres

(2008) R. Giles Harrison et al.   SPACE SCIENCE REVIEWS