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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.

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. 

Journal Of Applied Physics. 2024-04-21. Vol. 135, num. 15, p. 150901. DOI : 10.1063/5.0205525.

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

S. Falletta; A. Pasquarello 

Journal Of Applied Physics. 2024-04-07. Vol. 135, num. 13, p. 131101. DOI : 10.1063/5.0197658.

Dynamics of the charge transfer to solvent process in aqueous iodide

J. Lan; M. Chergui; A. Pasquarello 

Nature Communications. 2024-03-21. Vol. 15, num. 1, p. 2544. DOI : 10.1038/s41467-024-46772-0.

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

A. Tal; T. Bischoff; A. Pasquarello 

Proceedings Of The National Academy Of Sciences Of The United States Of America. 2024-03-05. Vol. 121, num. 10, p. e2311472121. DOI : 10.1073/pnas.2311472121.


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

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

Physical Review B. 2023-12-05. Vol. 108, num. 24, p. 245303. DOI : 10.1103/PhysRevB.108.245303.

2023 Roadmap on molecular modelling of electrochemical energy materials

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

Journal Of Physics-Energy. 2023-10-01. Vol. 5, num. 4, p. 041501. DOI : 10.1088/2515-7655/acfe9b.

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

J. Yang; S. Falletta; A. Pasquarello 

Npj Computational Materials. 2023-06-21. Vol. 9, num. 1, p. 108. DOI : 10.1038/s41524-023-01064-x.

Polaron hopping through piecewise-linear functionals

S. Falletta; A. Pasquarello 

Physical Review B. 2023-05-15. Vol. 107, num. 20, p. 205125. DOI : 10.1103/PhysRevB.107.205125.

Many-body screening effects in liquid water

I. Reshetnyak; A. Lorin; A. Pasquarello 

Nature Communications. 2023-05-11. Vol. 14, num. 1, p. 2705. DOI : 10.1038/s41467-023-38420-w.

Self-Interaction and Polarons in Density Functional Theory

S. Falletta / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2023. 


Hubbard U through polaronic defect states

S. Falletta; A. Pasquarello 

Npj Computational Materials. 2022-12-31. Vol. 8, num. 1, p. 263. DOI : 10.1038/s41524-022-00958-6.

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

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

Npj Computational Materials. 2022-11-15. Vol. 8, num. 1, p. 237. DOI : 10.1038/s41524-022-00869-6.

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

S. Lyu; J. Wiktor; A. Pasquarello 

Acs Catalysis. 2022-10-07. Vol. 12, num. 19, p. 11734-11742. DOI : 10.1021/acscatal.2c0333111734.

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

S. Falletta; A. Pasquarello 

Physical Review B. 2022-09-14. Vol. 106, num. 12, p. 125119. DOI : 10.1103/PhysRevB.106.125119.

Many-Body Self-Interaction and Polarons

S. Falletta; A. Pasquarello 

Physical Review Letters. 2022-09-14. Vol. 129, num. 12, p. 126401. DOI : 10.1103/PhysRevLett.129.126401.

Temperature Dependent Properties of the Aqueous Electron

J. Lan; V. V. Rybkin; A. Pasquarello 

Angewandte Chemie-International Edition. 2022-08-08.  p. e202209398. DOI : 10.1002/anie.202209398.

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

J. Yang; S. Falletta; A. Pasquarello 

The Journal of Physical Chemistry Letters. 2022. Vol. 13, num. 13, p. 3066-3071. DOI : 10.1021/acs.jpclett.2c00414.


Electronic Structure of Water from Koopmans-Compliant Functionals

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

Journal of Chemical Theory and Computation. 2021-06-17. Vol. 17, num. 7, p. 3923–3930. DOI : 10.1021/acs.jctc.1c00063.

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review Research. 2021-06-04. Vol. 3, num. 2, p. 023182. DOI : 10.1103/PhysRevResearch.3.023182.

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

A. Tal; W. Chen; A. Pasquarello 

Physical Review B. 2021-04-08. Vol. 103, num. 16, p. L161104. DOI : 10.1103/PhysRevB.103.L161104.

High-performance NiOOH/FeOOH electrode for OER catalysis

P. Gono; A. Pasquarello 

The Journal of Chemical Physics. 2021-01-12. Vol. 154, num. 2, p. 024706. DOI : 10.1063/5.0036019.

Nonempirical hybrid functionals for advanced electronic-structure calculations

T. Bischoff / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2021. 


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

Z. Guo; F. Ambrosio; A. Pasquarello 

ACS Catalysis. 2020-10-29. Vol. 10, num. 22, p. 13186-13195. DOI : 10.1021/acscatal.0c03006.

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. 

Journal Of Materials Chemistry A. 2020-10-21. Vol. 8, num. 39, p. 20493-20502. DOI : 10.1039/d0ta06028c.

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

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

Chemistry Of Materials. 2020-10-13. Vol. 32, num. 19, p. 8393-8400. DOI : 10.1021/acs.chemmater.0c02345.

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

S. Lyu; A. Pasquarello 

Applied Physics Letters. 2020-09-08. Vol. 117, num. 10, p. 102103. DOI : 10.1063/5.0020442.

Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3

E. Berger; J. Wiktor; A. Pasquarello 

Journal Of Physical Chemistry Letters. 2020-08-06. Vol. 11, num. 15, p. 6279-6285. DOI : 10.1021/acs.jpclett.0c00418.

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

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

Physical Review Research. 2020-07-20. Vol. 2, num. 3, p. 032019. DOI : 10.1103/PhysRevResearch.2.032019.

Finite-size corrections of defect energy levels involving ionic polarization

S. Falletta; J. Wiktor; A. Pasquarello 

Physical Review B. 2020-07-17. Vol. 102, num. 4, p. 041115. DOI : 10.1103/PhysRevB.102.041115.

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. 

Journal Of Physical Chemistry A. 2020-07-02. Vol. 124, num. 26, p. 5378-5388. DOI : 10.1021/acs.jpca.0c03458.

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review B. 2020-06-01. Vol. 101, num. 23, p. 235302. DOI : 10.1103/PhysRevB.101.235302.

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

P. Gono; A. Pasquarello 

Journal Of Chemical Physics. 2020-03-14. Vol. 152, num. 10, p. 104712. DOI : 10.1063/1.5143235.

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. 

Journal Of Physical Chemistry C. 2020-02-20. Vol. 124, num. 7, p. 4065-4072. DOI : 10.1021/acs.jpcc.9b09453.

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

P. Gono / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2020. 


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

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

Physical Review Materials. 2019-12-16. Vol. 3, num. 12, p. 123802. DOI : 10.1103/PhysRevMaterials.3.123802.

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. 

Npj Computational Materials. 2019-10-11. Vol. 5, p. 100. DOI : 10.1038/s41524-019-0238-4.

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

M. Pizzochero; F. Ambrosio; A. Pasquarello 

Chemical Science. 2019-08-21. Vol. 10, num. 31, p. 7442-7448. DOI : 10.1039/c8sc05101a.

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

A. Bouzid; A. Pasquarello 

Physica Status Solidi-Rapid Research Letters. 2019-08-01. Vol. 13, num. 8, p. 1800633. DOI : 10.1002/pssr.201800633.

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

P. Gono; F. Ambrosio; A. Pasquarello 

Journal Of Physical Chemistry C. 2019-08-01. Vol. 123, num. 30, p. 18467-18474. DOI : 10.1021/acs.jpcc.9b05015.

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

A. Bouzid; P. Gono; A. Pasquarello 

Journal of Catalysis. 2019-07-01. Vol. 375, p. 135-139. DOI : 10.1016/j.jcat.2019.05.025.

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

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review B. 2019-05-31. Vol. 99, num. 20, p. 201114. DOI : 10.1103/PhysRevB.99.201114.

Electron and Hole Polarons at the BiVO4-Water Interface

J. Wiktor; A. Pasquarello 

ACS Applied Materials & Interfaces. 2019-05-22. Vol. 11, num. 20, p. 18423-18426. DOI : 10.1021/acsami.9b03566.

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

Z. Guo; F. Ambrosio; A. Pasquarello 

Physical Review Applied. 2019-02-15. Vol. 11, num. 2, p. 024040. DOI : 10.1103/PhysRevApplied.11.024040.

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 

Acs Applied Materials & Interfaces. 2019-01-09. Vol. 11, num. 1, p. 674-682. DOI : 10.1021/acsami.8b16284.

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

Z. Guo / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2019. 


Reactivity and energy level of a localized hole in liquid water

F. Ambrosio; A. Pasquarello 

Physical Chemistry Chemical Physics. 2018-12-28. Vol. 20, num. 48, p. 30281-30289. DOI : 10.1039/c8cp03682a.

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

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

Journal Of Physical Chemistry Letters. 2018-10-04. Vol. 9, num. 19, p. 5698-5703. DOI : 10.1021/acs.jpclett.8b02323.

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

J. Wiktor; F. Ambrosio; A. Pasquarello 

Journal Of Materials Chemistry A. 2018-09-21. Vol. 6, num. 35, p. 16863-16867. DOI : 10.1039/c8ta06466k.

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

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

ACS CATALYSIS. 2018. Vol. 8, num. 7, p. 5847-5851. DOI : 10.1021/acscatal.8b01120.

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