New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides

Photochemical and Photoelectrochemical Reduction of CO2

(2012) Bhupendra Kumar et al.   Annual Review of Physical Chemistry

Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)

(2012) Jun Cheng et al.   ChemCatChem

Probing Liquid/Solid Interfaces at the Molecular Level

(2012) Francisco Zaera   CHEMICAL REVIEWS

First-principles determination of the absolute band-edge positions of BiOX (X=F, Cl, Br, I)

(2012) Wen Lai Huang   COMPUTATIONAL MATERIALS SCIENCE

Recent advances in hybrid photocatalysts for solar fuel production

(2012) Phong D. Tran et al.   Energy & Environmental Science

Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces

(2012) Haiying He et al.   Energy & Environmental Science

Hole transport in pure and doped hematite

(2012) Peilin Liao et al.   JOURNAL OF APPLIED PHYSICS

Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals

(2012) John A. Keith et al.   Journal of Chemical Theory and Computation

Hole Transport in Nonstoichiometric and Doped Wüstite

(2012) Maytal Caspary Toroker et al.   Journal of Physical Chemistry C

Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst

(2012) Dalal K. Kanan et al.   Journal of Physical Chemistry C

Electronic Band Structures of Molybdenum and Tungsten Dichalcogenides by the GW Approach

(2012) Hong Jiang   Journal of Physical Chemistry C

Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

(2012) Fenggong Wang et al.   Journal of Physical Chemistry C

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Non-innocent Dissociation of H2O on GaP(110): Implications for Electrochemical Reduction of CO2

(2012) Ana B. Muñoz-García et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis

(2012) Peilin Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Artificial photosynthesis for solar water-splitting

(2012) Yasuhiro Tachibana et al.   Nature Photonics

Band gap engineering of (N, Si)-codoped TiO2from hybrid density functional theory calculations

(2012) Run Long et al.   NEW JOURNAL OF PHYSICS

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

(2012) Dario Rocca et al.   PHYSICAL REVIEW B

Importance of reference Hamiltonians containing exact exchange for accurate one-shotGWcalculations of Cu2O

(2012) Leah Y. Isseroff et al.   PHYSICAL REVIEW B

Ab initioabsorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

(2012) Alex Domingo et al.   PHYSICAL REVIEW B

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Charged states and band-gap narrowing in codoped ZnO nanowires for enhanced photoelectrochemical responses: Density functional first-principles calculations

(2012) Zhuo Xu et al.   PHYSICAL REVIEW B

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

(2011) Mónica García-Mota et al.   ChemCatChem

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

(2011) Isabela C. Man et al.   ChemCatChem

Semiconductor nanostructure-based photoelectrochemical water splitting: A brief review

(2011) Yongjing Lin et al.   CHEMICAL PHYSICS LETTERS

First-principles study on absolute band edge positions for II–VI semiconductors at (110) surface

(2011) Zhaohui Zhou et al.   CHEMICAL PHYSICS LETTERS

Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype

(2011) Dalal K. Kanan et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

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

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Photoelectrochemical properties of Ni-doped Fe2O3 thin films prepared by electrodeposition

(2011) Ying Liu et al.   ELECTROCHIMICA ACTA

An Enthusiastic Glance in to the Visible Responsive Photocatalysts for Energy Production and Pollutant Removal, with Special Emphasis on Titania

(2011) Padikkaparambil Silija et al.   INTERNATIONAL JOURNAL OF PHOTOENERGY

Hybrid density functional theory band structure engineering in hematite

(2011) Zachary D. Pozun et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

(2011) A. Vojvodic et al.   JOURNAL OF CHEMICAL PHYSICS

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

(2011) Andreas Grüneis et al.   Journal of Chemical Theory and Computation

Recent progress on photocatalytic and photoelectrochemical water splitting under visible light irradiation

(2011) Ryu Abe   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Photocatalytic water splitting using semiconductor particles: History and recent developments

(2011) Kazuhiko Maeda   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study

(2011) Ana Belén Muñoz-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optical Excitations in Hematite (α-Fe2O3) via Embedded Cluster Models: A CASPT2 Study

(2011) Peilin Liao et al.   Journal of Physical Chemistry C

First-Principles Study of Photoinduced Water-Splitting on Fe2O3

(2011) Anders Hellman et al.   Journal of Physical Chemistry C

Accurate Band Gaps for Semiconductors from Density Functional Theory

(2011) Hai Xiao et al.   Journal of Physical Chemistry Letters

Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh2ZnO4

(2011) Arpun R. Nagaraja et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Electron Transport in Pure and Doped Hematite

(2011) Peilin Liao et al.   NANO LETTERS

Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach

(2011) Run Long et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

(2011) Maytal Caspary Toroker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark

(2011) Peilin Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

(2011) Álvaro Valdés et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of the band structure and optical absorption of CuGaS2

(2011) Irene Aguilera et al.   PHYSICAL REVIEW B

Ab initiostudy on band-gap narrowing in SrTiO3with Nb-C-Nb codoping

(2011) Wu-Jun Shi et al.   PHYSICAL REVIEW B

First-principles optical response of semiconductors and oxide materials

(2011) Leonardo Bernasconi et al.   PHYSICAL REVIEW B

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

(2011) Yabi Wu et al.   PHYSICAL REVIEW B

Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation

(2011) C. Attaccalite et al.   PHYSICAL REVIEW B

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles

(2011) J. Suntivich et al.   SCIENCE

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces

(2011) William J. Durand et al.   SURFACE SCIENCE

Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons

(2010) Somnath C. Roy et al.   ACS Nano

Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Beyond Photovoltaics: Semiconductor Nanoarchitectures for Liquid-Junction Solar Cells

(2010) Prashant V. Kamat et al.   CHEMICAL REVIEWS

Semiconductor-based Photocatalytic Hydrogen Generation

(2010) Xiaobo Chen et al.   CHEMICAL REVIEWS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

Solar Water Splitting Cells

(2010) Michael G. Walter et al.   CHEMICAL REVIEWS

Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations

(2010) Run Long et al.   CHEMISTRY OF MATERIALS

Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111)

(2010) John A. Keith et al.   CHEMPHYSCHEM

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

First-Principles Study of the Electronic, Optical Properties and Lattice Dynamics of Tantalum Oxynitride

(2010) Pan Li et al.   INORGANIC CHEMISTRY

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

(2010) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Photocatalytic Water Oxidation at the GaN (101̅0)−Water Interface

(2010) Xiao Shen et al.   Journal of Physical Chemistry C

Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)

(2010) Á. Valdés et al.   Journal of Physical Chemistry C

Photoluminescence Spectroscopic and Computational Investigation of the Origin of the Visible Light Response of (Ga1−xZnx)(N1−xOx) Photocatalyst for Overall Water Splitting

(2010) Masaaki Yoshida et al.   Journal of Physical Chemistry C

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Photocatalytic Water Splitting: Recent Progress and Future Challenges

(2010) Kazuhiko Maeda et al.   Journal of Physical Chemistry Letters

First principles calculations of N:H co-doping effect on energy gap narrowing ofZnO

(2010) Genhua Ji et al.   PHYSICA B-CONDENSED MATTER

Codoping synergistic effects in N-doped SrTiO3 for higher energy conversion efficiency

(2010) Wei Wei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

All-electron first-principlesGW+Bethe-Salpeter calculation for optical absorption spectra of sodium clusters

(2010) Yoshifumi Noguchi et al.   PHYSICAL REVIEW A

Structural, electronic, and spectroscopic effects of Ga codoping on Ce-doped yttrium aluminum garnet: First-principles study

(2010) Ana Belén Muñoz-García et al.   PHYSICAL REVIEW B

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Aligning electronic energy levels at theTiO2/H2Ointerface

(2010) Jun Cheng et al.   PHYSICAL REVIEW B

Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives

(2010) M. Cococcioni   Reviews in Mineralogy & Geochemistry

All-electron embedded correlated wavefunction theory for condensed matter electronic structure

(2009) Sahar Sharifzadeh et al.   CHEMICAL PHYSICS LETTERS

Computational challenges for nanostructure solar cells

(2009) Lin-Wang Wang   Energy & Environmental Science

Quasichemical theory with a soft cutoff

(2009) Shaji Chempath et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Embedding Ab Initio Model Potentials for Embedded Cluster Calculations†

(2009) José Luis Pascual et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

(2009) Eirik F. da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Identifying Optimal Inorganic Nanomaterials for Hybrid Solar Cells

(2009) Hongjun Xiang et al.   Journal of Physical Chemistry C

Red Shift in Manganese- and Iron-Doped TiO2: A DFT+U Analysis

(2009) Guosheng Shao   Journal of Physical Chemistry C

Density functional theory calculations of defect energies using supercells

(2009) C W M Castleton et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Defects in semiconductors and oxides: where are the gaps in first principles theory?

(2009) Marshall Stoneham   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Modelling of electron and hole trapping in oxides

(2009) A L Shluger et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Issues in first-principles calculations for defects in semiconductors and oxides

(2009) Risto M Nieminen   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Accurate prediction of defect properties in density functional supercell calculations

(2009) Stephan Lany et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors

(2009) Stephan Lany et al.   PHYSICAL REVIEW B

Design of Narrow-GapTiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

(2009) Yanqin Gai et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

Heterogeneous photocatalyst materials for water splitting

(2008) Akihiko Kudo et al.   CHEMICAL SOCIETY REVIEWS

Electrocatalytic and homogeneous approaches to conversion of CO2to liquid fuels

(2008) Eric E. Benson et al.   CHEMICAL SOCIETY REVIEWS

Density Functional Theory and Electron Paramagnetic Resonance Study on the Effect of N−F Codoping of TiO2

(2008) C. Di Valentin et al.   CHEMISTRY OF MATERIALS

Effect of post-calcination on photocatalytic activity of (Ga1−xZnx)(N1−xOx) solid solution for overall water splitting under visible light

(2008) K MAEDA et al.   JOURNAL OF CATALYSIS

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solar hydrogen production with nanostructured metal oxides

(2008) Roel van de Krol et al.   JOURNAL OF MATERIALS CHEMISTRY

Metal oxide composites and structures for ultra-high temperature solar thermochemical cycles

(2008) James E. Miller et al.   JOURNAL OF MATERIALS SCIENCE

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Shell Model for Atomistic Simulation of Charge Transfer in Titania

(2008) Sebastien Kerisit et al.   Journal of Physical Chemistry C

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C

First-Principles Studies of the Structural and Electronic Properties of the (Ga1-xZnx)(N1-xOx) Solid Solution Photocatalyst

(2008) Lin Lin Jensen et al.   Journal of Physical Chemistry C

On the Singlet−Triplet Splitting of Geminate Electron−Hole Pairs in Organic Semiconductors

(2008) Seth Difley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

GW approximation withLSDA+Umethod and applications to NiO, MnO, andV2O3

(2008) S. Kobayashi et al.   PHYSICAL REVIEW B

Dielectric properties and excitons for extended systems from hybrid functionals

(2008) Joachim Paier et al.   PHYSICAL REVIEW B

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

(2007) Patrick Huang et al.   Annual Review of Physical Chemistry

Inorganic Materials as Catalysts for Photochemical Splitting of Water

(2007) Frank E. Osterloh   CHEMISTRY OF MATERIALS