Energy level alignment at semiconductor–water interfaces from atomistic and continuum solvation models

First-principles electrostatic potentials for reliable alignment at interfaces and defects

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling heterogeneous interfaces for solar water splitting

(2017) Tuan Anh Pham et al.   NATURE MATERIALS

Earth-abundant catalysts for electrochemical and photoelectrochemical water splitting

(2017) Isolda Roger et al.   Nature Reviews Chemistry

Water splitting and the band edge positions of TiO 2

(2016) Peter Deák et al.   ELECTROCHIMICA ACTA

Photocatalysts in close-up

(2016) Johan Hofkens et al.   NATURE

Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

(2016) Luca Sementa et al.   Catalysis Science & Technology

Computational Screening of All Stoichiometric Inorganic Materials

(2016) Daniel W. Davies et al.   Chem

Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination

(2015) John Buckeridge et al.   CHEMISTRY OF MATERIALS

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

The Surface Potential of the Water–Vapor Interface from Classical Simulations

(2015) Joseph R. Cendagorta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Screening of 2D Materials for Photocatalysis

(2015) Arunima K. Singh et al.   Journal of Physical Chemistry Letters

Solvation effects on the band edge positions of photocatalysts from first principles

(2015) Yuan Ping et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A recipe for free-energy functionals of polarizable molecular fluids

(2014) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

(2014) Tuan Anh Pham et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

(2014) M. Patel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces

(2014) Neerav Kharche et al.   PHYSICAL REVIEW LETTERS

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

Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

(2013) Houlong L. Zhuang et al.   CHEMISTRY OF MATERIALS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

(2013) Ravishankar Sundararaman et al.   COMPUTER PHYSICS COMMUNICATIONS

Assessing capability of semiconductors to split water using ionization potentials and electron affinities only

(2013) Vladan Stevanović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coulomb-hole summations and energies forGWcalculations with limited number of empty orbitals: A modified static remainder approach

(2013) Jack Deslippe et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

(2012) M. Patel et al.   PHYSICAL REVIEW B

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

Understanding the Surface Potential of Water

(2011) Shawn M. Kathmann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insights into electrocatalysis

(2011) Alfred B. Anderson   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response

(2010) Johannes Lischner et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energy Level Alignment of a Zinc(II) Tetraphenylporphyrin Dye Adsorbed onto TiO2(110) and ZnO(112̅0) Surfaces

(2009) Sylvie Rangan et al.   Journal of Physical Chemistry C

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Surface Potential at the Air−Water Interface Computed Using Density Functional Theory

(2009) Kevin Leung   Journal of Physical Chemistry Letters

Stochastic thermostats: comparison of local and global schemes

(2008) Giovanni Bussi et al.   COMPUTER PHYSICS COMMUNICATIONS

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies

(2008) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry C

Electrode Dynamics from First Principles

(2008) Minoru Otani et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS