Dynamics of the charge transfer to solvent process in aqueous iodide

J. Lan; M. Chergui; A. Pasquarello 

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

A. Lorin; T. Bischoff; A. Tal; A. Pasquarello 

2023 Roadmap on molecular modelling of electrochemical energy materials

C. Zhang; J. Cheng; Y. Chen; M. K. Y. Chan; Q. Cai et al. 

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

J. Yang; S. Falletta; A. Pasquarello 

Many-body screening effects in liquid water

I. Reshetnyak; A. Lorin; A. Pasquarello 

Polaron hopping through piecewise-linear functionals

S. Falletta; A. Pasquarello 

Self-Interaction and Polarons in Density Functional Theory

Hubbard U through polaronic defect states

S. Falletta; A. Pasquarello 

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

H. Wang; A. Tal; T. Bischoff; P. Gono; A. Pasquarello 

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

S. Lyu; J. Wiktor; A. Pasquarello 

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

S. Falletta; A. Pasquarello 

Many-Body Self-Interaction and Polarons

S. Falletta; A. Pasquarello 

Temperature Dependent Properties of the Aqueous Electron

J. Lan; V. V. Rybkin; A. Pasquarello 

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

J. Yang; S. Falletta; A. Pasquarello 

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Electronic Structure of Water from Koopmans-Compliant Functionals

J. M. de Almeida; N. L. Nguyen; N. Colonna; W. Chen; C. Rodrigues Miranda et al. 

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

A. Tal; W. Chen; A. Pasquarello 

Nonempirical hybrid functionals for advanced electronic-structure calculations

High-performance NiOOH/FeOOH electrode for OER catalysis

P. Gono; A. Pasquarello 

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

A. Tal; P. Liu; G. Kresse; A. Pasquarello 

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

N. Osterbacka; P. Erhart; S. Falletta; A. Pasquarello; J. Wiktor 

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

Z. Guo; F. Ambrosio; A. Pasquarello 

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

S. Falletta; P. Gono; Z. Guo; S. Kampouri; K. C. Stylianou et al. 

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

S. Lyu; A. Pasquarello 

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

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

E. Berger; J. Wiktor; A. Pasquarello 

Finite-size corrections of defect energy levels involving ionic polarization

S. Falletta; J. Wiktor; A. Pasquarello 

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

L. P. Ramirez; J-J. Gallet; F. Bournel; F. Lim; S. Carniato et al. 

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

P. Gono; A. Pasquarello 

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

G. Capano; F. Ambrosio; S. Kampouri; K. C. Stylianou; A. Pasquarello et al. 

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

T. Bischoff; J. Wiktor; W. Chen; A. Pasquarello 

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

N. G. Hoermann; Z. Guo; F. Ambrosio; O. Andreussi; A. Pasquarello et al. 

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

A. Bouzid; P. Gono; A. Pasquarello 

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

A. Bouzid; A. Pasquarello 

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

P. Gono; F. Ambrosio; A. Pasquarello 

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

M. Pizzochero; F. Ambrosio; A. Pasquarello 

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Electron and Hole Polarons at the BiVO4-Water Interface

J. Wiktor; A. Pasquarello 

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

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

Z. Guo; F. Ambrosio; A. Pasquarello 

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

P. Oberholzer; E. Tervoort; A. Bouzid; A. Pasquarello; D. Kundu 

Reactivity and energy level of a localized hole in liquid water

F. Ambrosio; A. Pasquarello 

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

J. Wiktor; I. Reshetnyak; M. Strach; M. Scarongella; R. Buonsanti et al. 

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

J. Wiktor; F. Ambrosio; A. Pasquarello 

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

P. Gono; J. Wiktor; F. Ambrosio; A. Pasquarello 

Role of Polarons in Water Splitting: The Case of BiVO4

J. Wiktor; F. Ambrosio; A. Pasquarello 

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

F. Ambrosio; J. Wiktor; A. Pasquarello 

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

F. Ambrosio; J. Wiktor; A. Pasquarello 

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

D. Whittaker; L. Giacomazzi; D. Adroja; S. Bennington; A. Pasquarello et al.