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

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Hydration structure of salt solutions from ab initio molecular dynamics

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

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

A quantitative assessment of the competition between water and anion oxidation at WO3 photoanodes in acidic aqueous electrolytes

(2012) Qixi Mi et al.   Energy & Environmental Science

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

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

Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water

(2012) Eva Pluhařová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate

(2012) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Bisulfate Dehydration at Air/Solution Interfaces Probed by Vibrational Sum Frequency Generation Spectroscopy

(2012) Aaron M. Jubb et al.   Journal of Physical Chemistry C

Effect of Electrolytes on the Selectivity and Stability of n-type WO3 Photoelectrodes for Use in Solar Water Oxidation

(2012) James C. Hill et al.   Journal of Physical Chemistry C

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

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

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

(2012) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Vibrational Spectroscopy of Water at Interfaces

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

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

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

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

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

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

Local Effects in the X-ray Absorption Spectrum of Salt Water

(2010) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

Electronic Excitation of Cl−in Liquid Water and at the Surface of a Cluster: A Sequential Born−Oppenheimer Molecular Dynamics/Quantum Mechanics Approach†

(2009) Nuno Galamba et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion

(2009) Christopher Adriaanse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Dielectric Properties of Ice and Liquid Water from First-Principles Calculations

(2008) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

CHEMISTRY: Getting Specific About Specific Ion Effects

(2008) D. J. Tobias et al.   SCIENCE

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE