Generalized Gradient Approximation Made Simple
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October 1996 |
Stabilization of n ‐type semiconductors to photoanodic dissolution: II–VI and III–V compound semiconductors and recent results for n ‐type silicon
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July 1978 |
Water adsorption on UHV cleaved InP(110) surfaces
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June 2000 |
Semiconductor electrodes. 59. Photocurrent efficiencies at p-indium phosphide electrodes in aqueous solutions
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November 1985 |
Electrochemical techniques for the elucidation of the interface structure of the n-InP/aqueous electrolyte junction
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February 1994 |
Electronic surface properties of Ga and In containing III–V compounds
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July 1977 |
Photoelectron Spectra of Aqueous Solutions from First Principles
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May 2016 |
Powering the planet: Chemical challenges in solar energy utilization
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October 2006 |
Protection of inorganic semiconductors for sustained, efficient photoelectrochemical water oxidation
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March 2016 |
Enhanced Performance of Si MIS Photocathodes Containing Oxide-Coated Nanoparticle Electrocatalysts
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September 2016 |
Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations
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April 2014 |
Structure of water layers on hydrogen-covered Pt electrodes
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March 2013 |
Ionization potentials of semiconductors from first-principles
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October 2013 |
Bridging the Pressure Gap in Water and Hydroxyl Chemistry on Metal Surfaces: The Cu(110) Case
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October 2007 |
Aligning electronic energy levels at the interface
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August 2010 |
Structure of the water/platinum interface––a first principles simulation under bias potential
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January 2008 |
Interfacial band-edge energetics for solar fuels production
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January 2015 |
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
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September 1985 |
Water at Interfaces
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April 2016 |
Amorphous TiO2 coatings stabilize Si, GaAs, and GaP photoanodes for efficient water oxidation
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May 2014 |
Ambient pressure photoelectron spectroscopy: A new tool for surface science and nanotechnology
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April 2008 |
Stabilization of Si microwire arrays for solar-driven H 2 O oxidation to O 2 (g) in 1.0 M KOH(aq) using conformal coatings of amorphous TiO 2
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January 2015 |
Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water
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November 2014 |
Solar Hydrogen Generation with Wide-Band-Gap Semiconductors: GaP(100) Photoelectrodes and Surface Modification
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August 2012 |
Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO 2 : A First-Principles Investigation
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February 2012 |
Solvent-Induced Proton Hopping at a Water–Oxide Interface
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January 2014 |
Hydrogen-Bond Dynamics of Water at the Interface with InP/GaP(001) and the Implications for Photoelectrochemistry
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October 2013 |
First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
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October 2014 |
Unified Approach for Molecular Dynamics and Density-Functional Theory
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November 1985 |
Theoretical Studies on Anatase and Less Common TiO 2 Phases: Bulk, Surfaces, and Nanomaterials
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May 2014 |
Autocatalytic Water Dissociation on Cu(110) at Near Ambient Conditions
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March 2008 |
Direct observation of the energetics at a semiconductor/liquid junction by operando X-ray photoelectron spectroscopy
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January 2015 |
Methods of photoelectrode characterization with high spatial and temporal resolution
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January 2015 |
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
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March 2006 |
The interface of GaP(100) and H 2 O studied by photoemission and reflection anisotropy spectroscopy
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October 2013 |
Effect of Electrolytes on the Selectivity and Stability of n-type WO 3 Photoelectrodes for Use in Solar Water Oxidation
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March 2012 |
Efficient direct solar-to-hydrogen conversion by in situ interface transformation of a tandem structure
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September 2015 |
On the Impact of Solvation on a Au/TiO 2 Nanocatalyst in Contact with Water
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January 2013 |
Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance
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January 2013 |
Electronic and chemical structure of the H2O/GaN(0001) interface under ambient conditions
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April 2016 |
A molecular perspective of water at metal interfaces
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July 2012 |
Investigation of solid/vapor interfaces using ambient pressure X-ray photoelectron spectroscopy
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January 2013 |
Band offsets and dielectric properties of the amorphous Si 3 N 4 /Si(100) interface: A first-principles study
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June 2013 |
Ab initio molecular dynamics simulation of the H/InP(100)–water interface
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July 2002 |
The ionization potential of aqueous hydroxide computed using many-body perturbation theory
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July 2014 |
First-Principles Molecular Dynamics at a Constant Electrode Potential
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December 2012 |
Probing Liquid/Solid Interfaces at the Molecular Level
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January 2012 |
Modelling heterogeneous interfaces for solar water splitting
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January 2017 |
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory
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February 2012 |
Thin-Film Materials for the Protection of Semiconducting Photoelectrodes in Solar-Fuel Generators
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October 2015 |
Influence of water on elementary reaction steps in electrocatalysis
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January 2009 |
The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy
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October 2014 |
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
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July 2015 |
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
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August 1965 |
Will Solar-Driven Water-Splitting Devices See the Light of Day?
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September 2013 |
Water Dissociation at the GaN(101̅0) Surface: Structure, Dynamics and Surface Acidity
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June 2012 |
Optical in Situ Study of InP(100) Surface Chemistry: Dissociative Adsorption of Water and Oxygen
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August 2014 |
Surface Chemistry of GaP(001) and InP(001) in Contact with Water
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December 2013 |
Study of the schottky barrier at the n- and p-type indium phosphide electrode/electrolyte interface
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February 1978 |
Interface chemistry of H2O on GaAs nanowires probed by near ambient pressure X-ray photoelectron spectroscopy
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June 2014 |
Towards first principles modeling of electrochemical electrode–electrolyte interfaces
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January 2015 |
III-V compound semiconductor (001) surfaces
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July 2002 |
Phosphonic Acid Modification of GaInP 2 Photocathodes Toward Unbiased Photoelectrochemical Water Splitting
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May 2015 |
Capacitive charge storage at an electrified interface investigated via direct first-principles simulations
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March 2015 |
Experimental demonstrations of spontaneous, solar-driven photoelectrochemical water splitting
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January 2015 |
First-principles molecular dynamics simulations of the H2O / Cu(111) interface
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October 2011 |
Structure of the Rutile Surface in an Aqueous Environment
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April 2011 |
In situ high-resolution X-ray photoelectron spectroscopy – Fundamental insights in surface reactions
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November 2013 |
A Monolithic Photovoltaic-Photoelectrochemical Device for Hydrogen Production via Water Splitting
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April 1998 |
H2 evolution at Si-based metal–insulator–semiconductor photoelectrodes enhanced by inversion channel charge collection and H spillover
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May 2013 |
Water at a Hydrophilic Solid Surface Probed by Ab initio Molecular Dynamics: Inhomogeneous Thin Layers of Dense Fluid
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May 2005 |
Distinct and dramatic water dissociation on GaP(111) tracked by near-ambient pressure X-ray photoelectron spectroscopy
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January 2015 |
First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy
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August 2003 |
<italic>Ab initio</italic> modeling of water–semiconductor interfaces for photocatalytic water splitting: role of surface oxygen and hydroxyl
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January 2011 |
calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
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April 2013 |
Research opportunities to advance solar energy utilization
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January 2016 |
Photoelectrochemical evolution of hydrogen on p-indium phosphide
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October 1984 |
Electronic structure of aqueous solutions: Bridging the gap between theory and experiments
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June 2017 |
Alignment of electronic energy levels at electrochemical interfaces
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January 2012 |
Properties of metal–water interfaces studied from first principles
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December 2009 |
Role of ionic defects at semiconductor-insulator interfaces: Spectroscopic results on /InP(001) and /InP(001) structures
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April 1992 |
Large Scale GW Calculations
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May 2015 |
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
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April 2006 |
Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces
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February 2012 |
Dissociative Adsorption of Water on an H 2 O/GaAs(100) Interface: In Situ Near-Ambient Pressure XPS Studies
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February 2014 |