Alfredo Pasquarello

Engineering · Physical Sciences

80h-index50.4kcitations463works4.62yr avg
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Research Topics

Semiconductor materials and devices(162), Electronic and Structural Properties of Oxides(72), Spectroscopy and Quantum Chemical Studies(58), Glass properties and applications(53), Advanced Chemical Physics Studies(52)

Publications463 total

Lattice dynamics and structural phase stability of group IV elemental solids with the r$^2$SCAN functional
arXiv (Cornell University)·2026Open Access
Lattice dynamics and structural phase stability of group IV elemental solids with the r$^2$SCAN functional
ArXiv.org·2026Open Access
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
2025· 1 citedOpen Access
Absorption lines of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>F</mml:mi></mml:math> centers in MgO and CaO through time-dependent hybrid-functional theory calculations
Physical review. B./Physical review. B·2025Open Access
Perovskite-perovskite-silicon triple junction solar cells with improved carrier and photon management
2025· 1 citedOpen Access
(<i>Invited</i>) Electron Transfer at Transition-Metal-Oxide/Water Interfaces
ECS Meeting Abstracts·2025
Alfonso Baldereschi. Son héritage scientifique et humain
EPFL Press eBooks·2025
Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4${\rm BiVO}_4$–Water Interface
Angewandte Chemie International Edition·2025· 4 citedOpen Access
Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4${\rm BiVO}_4$–Water Interface
Angewandte Chemie·2025Open Access
Electronic structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>α</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>MnO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>β</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>MnO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> through <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> with vertex corrections
Physical Review Materials·2025· 1 citedOpen Access
Electronic energy levels of aqueous hydroxyl species
Physical Chemistry Chemical Physics·2025· 1 citedOpen Access
Migration of hole polarons in anatase and rutile <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> through piecewise-linear functionals
Physical review. B./Physical review. B·2024· 7 citedOpen Access
Quasiparticle self-consistent <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO
Physical review. B./Physical review. B·2024· 8 cited
High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
Journal of the American Chemical Society·2024· 26 citedOpen Access
First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes
Journal of Applied Physics·2024· 7 citedOpen Access
Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Journal of Applied Physics·2024· 5 citedOpen Access
Dynamics of the charge transfer to solvent process in aqueous iodide
Nature Communications·2024· 12 citedOpen Access
Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections
Proceedings of the National Academy of Sciences·2024· 9 citedOpen Access
Band alignments through quasiparticle self-consistent <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="italic">GW</mml:mi></mml:mrow></mml:math> with efficient vertex corrections
Physical review. B./Physical review. B·2023· 12 citedOpen Access
2023 Roadmap on molecular modelling of electrochemical energy materials
Journal of Physics Energy·2023· 35 citedOpen Access
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Frequent Co-authors

Roberto Car(17), Peter Broqvist(8), Audrius Alkauskas(6), Gian‐Marco Rignanese(5), Xavier Gonze(5), Paolo Umari(4), Johannes Sarnthein(4), Andrea Dal Corso(3), Hannu‐Pekka Komsa(3), Mark S. Hybertsen(3), Giacomo Miceli(3), Paolo Giannozzi(2), Stefano Baroni(2), Carlo Cavazzoni(2), Stefano de Gironcoli(2), Francesco Mauri(2), Sandro Scandolo(2), Kari Laasonen(2), Changyol Lee(2), David Vanderbilt(2)