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. 

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

C. Ma; F. Pietrucci; W. Andreoni 

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

J. Yang; S. Falletta; A. Pasquarello 

Chemical Trend of Nonradiative Recombination in Cu(In,Ga)Se2 Alloys

B. Dou; S. Falletta; J. Neugebauer; C. Freysoldt; X. Zhang et al. 

Polaron hopping through piecewise-linear functionals

S. Falletta; A. Pasquarello 

Many-body screening effects in liquid water

I. Reshetnyak; A. Lorin; 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 

Electronic Structure of Water from Koopmans-Compliant Functionals

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

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

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

A. Tal; W. Chen; A. Pasquarello 

High-performance NiOOH/FeOOH electrode for OER catalysis

P. Gono; A. Pasquarello 

Nonempirical hybrid functionals for advanced electronic-structure calculations

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. 

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

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

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

S. Lyu; A. Pasquarello 

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

E. Berger; J. Wiktor; 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 

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. 

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

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. 

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

M. Pizzochero; F. Ambrosio; 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 

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

A. Bouzid; P. Gono; 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 

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 

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

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. 

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

F. Ambrosio; J. Wiktor; F. De Angelis; A. Pasquarello 

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

D. Kundu; P. Oberholzer; C. Glaros; A. Bouzid; E. Tervoort et al. 

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

G. Miceli; W. Chen; I. Reshetnyak; A. Pasquarello 

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

W. Chen; G. Miceli; G. Rignanese; A. Pasquarello 

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

Z. Guo; F. Ambrosio; A. Pasquarello 

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

W. Chen; A. Pasquarello 

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

A. Bouzid; A. Pasquarello 

Alignment of Redox Levels at Semiconductor-Water Interfaces

Z. Guo; F. Ambrosio; W. Chen; P. Gono; A. Pasquarello 

Absolute Energy Levels of Liquid Water

F. Ambrosio; Z. Guo; A. Pasquarello 

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

J. Wiktor; F. Ambrosio; A. Pasquarello 

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

J. Wiktor; I. Reshetnyak; F. Ambrosio; A. Pasquarello 

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

J. Wiktor; U. Rothlisberger; A. Pasquarello 

Migration of Mg and other interstitial metal dopants in GaN

G. Miceli; A. Pasquarello 

Accuracy of GW for calculating defect energy levels in solids

W. Chen; A. Pasquarello 

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

A. Bouzid; A. Pasquarello 

Partial Molar Volumes of Aqua Ions from First Principles

J. Wiktor; F. Bruneval; A. Pasquarello 

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

A. Bouzid; A. Pasquarello 

Electronic Levels of Excess Electrons in Liquid Water

F. Ambrosio; G. Miceli; A. Pasquarello 

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

R. Meli; G. Miceli; A. Pasquarello 

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

D. Colleoni; G. Pourtois; A. Pasquarello 

Electronic and structural characterization of barrier-type amorphous aluminium oxide

F. Evangelisti; M. Stiefel; O. Guseva; R. P. Nia; R. Hauert et al. 

Absolute deformation potentials of two-dimensional materials

J. Wiktor; A. Pasquarello 

Ab initio Electronic Structure of Liquid Water

W. Chen; F. Ambrosio; G. Miceli; A. Pasquarello 

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

G. Miceli; J. Hutter; A. Pasquarello 

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

F. Ambrosio; G. Miceli; A. Pasquarello 

Oxygen defects in amorphous Al2O3: A hybrid functional study

Z. Guo; F. Ambrosio; A. Pasquarello 

Self-compensation due to point defects in Mg-doped GaN

G. Miceli; A. Pasquarello 

Oxygen defects in GaAs: A hybrid functional study

D. Colleoni; A. Pasquarello 

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Energetics of native point defects in GaN: A density-functional study

G. Miceli; A. Pasquarello 

Interfacial Ga-As suboxide: Structural and electronic properties

D. Colleoni; A. Pasquarello 

Accurate band gaps of extended systems via efficient vertex corrections in GW

W. Chen; A. Pasquarello 

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

G. Miceli; S. de Gironcoli; A. Pasquarello 

First-principles determination of defect energy levels through hybrid density functionals and GW

W. Chen; A. Pasquarello 

Band-edge positions in GW: Effects of starting point and self-consistency

W. Chen; A. Pasquarello 

Origin of Fermi-level pinning at GaAs surfaces and interfaces

D. Colleoni; G. Miceli; A. Pasquarello 

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

J. F. Binder; A. Pasquarello 

Infrared spectra of jennite and tobermorite from first-principles

A. Vidmer; G. Sclauzero; A. Pasquarello 

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)

K. Steiner; W. Chen; A. Pasquarello 

Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles

G. Sclauzero; A. Pasquarello 

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

G. Miceli; A. Pasquarello 

The O-As defect in GaAs: A hybrid density functional study

D. Colleoni; A. Pasquarello 

First-principles study of H adsorption on graphene/SiC(0001)

G. Sclauzero; A. Pasquarello 

Assignment of Fermi-level pinning and optical transitions to the (As-Ga)(2)-O-As center in oxygen-doped GaAs

D. Colleoni; A. Pasquarello 

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

G. Miceli; A. Pasquarello