Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans-Compliant Spectral Functionals for Extended Systems

(2018) Ngoc Linh Nguyen et al.   Physical Review X

Continuum embeddings in condensed-matter simulations

(2018) Oliviero Andreussi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Voltage effects on the stability of Pd ensembles in Pd–Au/Au(111) surface alloys

(2018) Stephen E. Weitzner et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

(2018) Francesco Nattino et al.   JOURNAL OF CHEMICAL PHYSICS

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces

(2017) Stephen E. Weitzner et al.   npj Computational Materials

Photocatalytic Water Splitting—The Untamed Dream: A Review of Recent Advances

(2016) Tahereh Jafari et al.   MOLECULES

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Energetics and Solvation Effects at the Photoanode/Catalyst Interface: Ohmic Contact versus Schottky Barrier

(2015) Yuan Ping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Controlling the Schottky barrier atMoS2/metal contacts by inserting a BN monolayer

(2015) Mojtaba Farmanbar et al.   PHYSICAL REVIEW B

van der Waals Heterostructure of Phosphorene and Graphene: Tuning the Schottky Barrier and Doping by Electrostatic Gating

(2015) J. E. Padilha et al.   PHYSICAL REVIEW LETTERS

Schottky barrier formation and band bending revealed by first- principles calculations

(2015) Yang Jiao et al.   Scientific Reports

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

(2014) Neerav Kharche et al.   PHYSICAL REVIEW LETTERS

The physics and chemistry of the Schottky barrier height

(2014)   Applied Physics Reviews

Self-consistent continuum solvation (SCCS): The case of charged systems

(2013) C. Dupont et al.   JOURNAL OF CHEMICAL PHYSICS

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

Cover Picture: Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces (ChemCatChem 7/2011)

(2011) Isabela C. Man et al.   ChemCatChem

Atomic layer-deposited tunnel oxide stabilizes silicon photoanodes for water oxidation

(2011) Yi Wei Chen et al.   NATURE MATERIALS

Prediction of semiconductor band edge positions in aqueous environments from first principles

(2011) Yabi Wu et al.   PHYSICAL REVIEW B

Band alignment at metal/ferroelectric interfaces: Insights and artifacts from first principles

(2011) Massimiliano Stengel et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles study of the interaction and charge transfer between graphene and metals

(2009) P. A. Khomyakov et al.   PHYSICAL REVIEW B