A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

(2014) Jun Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Structural and electronic properties of aqueous NaCl solutions from ab initio molecular dynamics simulations with hybrid density functionals

(2014) Alex P. Gaiduk et al.   CHEMICAL PHYSICS LETTERS

The random phase approximation applied to ice

(2014) M. Macher et al.   JOURNAL OF CHEMICAL PHYSICS

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Aqueous Transition-Metal Cations as Impurities in a Wide Gap Oxide: The Cu2+/Cu+ and Ag2+/Ag+ Redox Couples Revisited

(2014) Xiandong Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Persistent Ion Pairing in Aqueous Hydrochloric Acid

(2014) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing the electronic structure of liquid water with many-body perturbation theory

(2014) T. Anh Pham et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

(2013) D. Alfè et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics

(2013) Cui Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration structure of salt solutions from ab initio molecular dynamics

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

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Linking electronic and molecular structure: insight into aqueous chloride solvation

(2013) Ling Ge et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

(2013) Viktor Atalla et al.   PHYSICAL REVIEW B

Ice phases under ambient and high pressure: Insights from density functional theory

(2013) Yuan Fang et al.   PHYSICAL REVIEW B

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Ab initioStudies of Ionization Potentials of Hydrated Hydroxide and Hydronium

(2013) Charles W. Swartz et al.   PHYSICAL REVIEW LETTERS

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Aqueous solutions of divalent chlorides: Ions hydration shell and water structure

(2012) F. Bruni et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

(2012) Christopher Adriaanse et al.   Journal of Physical Chemistry Letters

Assessment of density functional theory to calculate the phase transition pressure of ice

(2012) Ohki Kambara et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study

(2012) Éamonn D. Murray et al.   PHYSICAL REVIEW LETTERS

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Vibrational Spectroscopy of Water at Interfaces

(2011) J. L. Skinner et al.   ACCOUNTS OF CHEMICAL RESEARCH

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

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

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

(2011) Frédéric Labat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

(2011) Andreas Møgelhøj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet

(2011) Robert Seidel et al.   Journal of Physical Chemistry Letters

Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation

(2011) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

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

An integrated modelling approach to reconstruct complex solute transport mechanisms – Cl and δ37Cl in pore water of sediments from a former brackish lagoon in The Netherlands

(2010) H.E. Beekman et al.   APPLIED GEOCHEMISTRY

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Simulation of Electrocatalytic Hydrogen Production by a Bioinspired Catalyst Anchored to a Pyrite Electrode

(2010) Federico Zipoli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of the hydrated Ca2+ and Cl−: Combined X-ray absorption measurements and QM/MM MD simulations study

(2010) Anan Tongraar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

A first principles investigation of water dipole moment in a defective continuous hydrogen bond network

(2009) Roberto Scipioni et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

AM05 Density Functional Applied to the Water Molecule, Dimer, and Bulk Liquid†

(2009) Ann E. Mattsson et al.   Journal of Chemical Theory and Computation

On Ion and Molecular Polarization of Halides in Water

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

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

(2009) Alessandro Erba et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl− ions

(2008) Bhabani S. Mallik et al.   JOURNAL OF CHEMICAL PHYSICS

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Lattice match in density functional calculations: ice Ih vs. β-AgI

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE