Triple-junction solar cells with improved carrier and photon management

K. Artuk; D. Türkay; A. G. Kuba; S. Riemelmoser; J. A. Steele et al. 

Lattice dynamics and structural phase stability of group-IV elemental solids with the r2SCAN functional

A. Haxhijaj; S. Riemelmoser; A. Pasquarello 

Data-Efficient and Fast Machine Learning Molecular Dynamics through Integrated Active Learning and Knowledge Distillation

X. Lian; A. Pasquarello 

Electronic energy levels of aqueous hydroxyl species

F. Ambrosio; W. Chen; A. Pasquarello 

Absorption lines of 𝐹 centers in MgO and CaO through time-dependent hybrid-functional theory calculations

M. L. D. Franckel; S. Falletta; W. Chen; A. Pasquarello 

Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4‐Water Interface

Y. Zhuang; A. Pasquarello 

Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections

M. S. Abdallah; A. Pasquarello 

Alfonso Baldereschi. Son héritage scientifique et humain

W. Andreoni; A. Pasquarello; A. Testa 

Le Maître. Il Maestro

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons

S. Falletta; J. Coulter; J. B. Varley; D. Åberg; B. Sadigh et al. 

Perovskite-perovskite-silicon triple junction solar cells with improved carrier and photon management

K. Artuk; D. Türkay; A. G. Kuba; S. Riemelmoser; J. Steele et al. 

Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals

G. Palermo; S. Falletta; A. Pasquarello 

Quasiparticle self-consistent GW with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO

M. S. Abdallah; A. Pasquarello 

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

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

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

X. Zhang; M. E. Turiansky; L. Razinkovas; M. Maciaszek; P. Broqvist et al. 

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

S. Falletta; A. Pasquarello 

Dynamics of the charge transfer to solvent process in aqueous iodide

J. Lan; M. Chergui; A. Pasquarello 

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

A. Tal; T. Bischoff; 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 

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 

Atomic-Level Description of Thermal Fluctuations in Inorganic LeadHalide Perovskites

O. Cannelli; J. Wiktor; N. Colonna; L. Leroy; M. Puppin et al. 

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

J. Yang; S. Falletta; A. Pasquarello 

Decoupled Structural Responses upon Light and Thermal Functional Activation in CsPbBr3 Perovskites

O. Cannelli; J. Wiktor; N. Colonna; L. Leroy; M. Puppin et al. 

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

Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics

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.