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2024

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

H. Wang; R. Ouyang; W. Chen; A. Pasquarello

Journal Of The American Chemical Society. 2024-05-03. DOI : 10.1021/jacs.4c03507.

2024

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Dynamics of the charge transfer to solvent process in aqueous iodide

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

2023

Band alignments through quasiparticle self-consistent GW with efficient vertex corrections

2023 Roadmap on molecular modelling of electrochemical energy materials

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Polaron hopping through piecewise-linear functionals

Many-body screening effects in liquid water

Self-Interaction and Polarons in Density Functional Theory

2022

Hubbard U through polaronic defect states

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Polarons free from many-body self-interaction in density functional theory

Many-Body Self-Interaction and Polarons

Temperature Dependent Properties of the Aqueous Electron

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

2021

Electronic Structure of Water from Koopmans-Compliant Functionals

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

High-performance NiOOH/FeOOH electrode for OER catalysis

Nonempirical hybrid functionals for advanced electronic-structure calculations

2020

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Band alignment at beta-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Finite-size corrections of defect energy levels involving ionic polarization

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Picture of the wet electron: a localized transient state in liquid water

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Electron and Hole Polarons at the BiVO4-Water Interface

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

2018

Reactivity and energy level of a localized hole in liquid water

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

Role of Polarons in Water Splitting: The Case of BiVO4

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4-Water Interface from the Band Alignment

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

Origin of low electron-hole recombination rate in metal halide perovskites

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Comment on “Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors”

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

Alignment of Redox Levels at Semiconductor-Water Interfaces

Absolute Energy Levels of Liquid Water

2017

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

Migration of Mg and other interstitial metal dopants in GaN

Accuracy of GW for calculating defect energy levels in solids

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Partial Molar Volumes of Aqua Ions from First Principles

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

Electronic Levels of Excess Electrons in Liquid Water