Alfredo Pasquarello
Full Professor
EPFL SB IPHYS CSEA
PH H2 467 (Bâtiment PH)
Station 3
1015 Lausanne
Web site: Web site: https://csea.epfl.ch/
+41 21 693 44 16
EPFL
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Web site: Web site: https://sph.epfl.ch/
Biography
Alfredo Pasquarello studied physics at the Scuola Normale Superiore of Pisa and at the University of Pisa, obtaining their respective degrees in 1986. He obtained a doctoral degree at the EPFL in 1991 with a thesis on Multiphoton Transitions in Solids. Then, he moved to Bell Laboratories at Murray Hill (New Jersey), where he carried out postdoctoral research on the magnetic properties of carbon fullerenes. In 1993, he joined the Institute for Numerical Research in the Physics of Materials (IRRMA), where his activity involved first-principles simulation methods. In 1998, he was awarded the EPFL Latsis Prize for his research work on disordered silica materials. Succeeding in grant programs of the Swiss National Science Foundation, he then set up his own research group at IRRMA. In July 2003, he is appointed Professor in Theoretical Condensed Matter Physics at EPFL. Currently, he leads the Chair of Atomic Scale Simulation.TEACHING
Alfredo Pasquarello teaches Computer simulation of physical systems I and II at the School of Physics and Physique générale III & IV at the Schools of Mechanical Engineering and Microengineering.RESEARCH
The research activity covers the study of atomic-scale phenomena both from the structural and dynamical point of view. The aim is to complement experiment by providing a realistic description of the mechanisms occurring on the atomic and nanometer scale. This is achieved by accurately accounting for the interactions between atoms within a quantum mechanical description of the electronic structure, based on density functional theory. Such approaches, sustained by high performance computers, permit the visualization of atomic processes, acting as genuine microscopes. With the advent of nanotechnologies, the spread of these techniques is nowadays growing worldwide, reaching research areas in physics, chemistry, biology, and materials science. Specific research projects concern the study of disordered materials and of oxide-semiconductor interfaces, which currently find applications in glass manufacturing and in microelectronic technology, respectively.PUBLICATIONS
Interface structure between silicon and its oxide by first-principles molecular dynamics, A. Pasquarello, M. S. Hybertsen, and R. Car, Nature 396, 58 (1998). Ring currents in icosahedral C60, A. Pasquarello, M. Schlueter, and R. C. Haddon, Science 257, 1660 (1992). Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2, J. Sarnthein, A. Pasquarello, and R. Car, Science 275, 1925 (1997). First solvation shell of the Cu(II) aqua ion: Evidence for fivefold coordination, A. Pasquarello, I. Petri, P. S. Salmon, O. Parisel, R. Car, E. Toth, D. H. Powell, H. E. Fischer, L. Helm, and A. E. Merbach, Science 291, 856 (2001). Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K, A. Pasquarello, K. Laasonen, R. Car, C. Lee, and D. Vanderbilt, Physical Review Letters 69, 1982 (1992). Si 2p core-level shifts at the Si(001)-SiO2 interface: a first-principles study, A. Pasquarello, M. S. Hybertsen and R. Car, Physical Review Letters 74, 1024 (1995). Identification of Raman defect lines as signatures of ring structures in vitreous silica, A. Pasquarello and R. Car, Physical Review Letters 80, 5154 (1998). Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials, K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Physical Review B 47, 10142 (1993). Accurate theory of excitons in GaAs/GaAlAs quantum wells, L. C. Andreani and A. Pasquarello, Physical Review B 42, 8928 (1990). Full list of publications from Infoscience (EPFL) and from ResearcherID.THESES
2003 Paolo Umari Raman spectra of disordered oxides from first principles 2003 Angelo Bongiorno Simulation of atomistic processes during silicon oxidation 2005 Feliciano Giustino Infrared properties of the Si-SiO2 interface from first principles 2007 Luigi Giacomazzi First principles vibrational spectra of tetrahedrally-bonded glasses: SiO2, GeO2, and GeSe2 2008 Fabien Devynck First principles study of defects at the SiC/SiO2 interface through hybrid functionals 2012 Jan Felix Binder Electronic and Structural Properties of the Ge/GeO2 Interface through Hybrid Functionals 2015 Davide Colleoni Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defectsPublications
Infoscience publications
Journal Articles
2024
High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
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
Journal Of Applied Physics. 2024-04-21. DOI : 10.1063/5.0205525.Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Journal Of Applied Physics. 2024-04-07. DOI : 10.1063/5.0197658.Dynamics of the charge transfer to solvent process in aqueous iodide
Nature Communications. 2024-03-21. DOI : 10.1038/s41467-024-46772-0.Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections
Proceedings Of The National Academy Of Sciences Of The United States Of America. 2024-03-05. DOI : 10.1073/pnas.2311472121.2023
Band alignments through quasiparticle self-consistent GW with efficient vertex corrections
Physical Review B. 2023-12-05. DOI : 10.1103/PhysRevB.108.245303.2023 Roadmap on molecular modelling of electrochemical energy materials
Journal Of Physics-Energy. 2023-10-01. DOI : 10.1088/2515-7655/acfe9b.Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
Npj Computational Materials. 2023-06-21. DOI : 10.1038/s41524-023-01064-x.Polaron hopping through piecewise-linear functionals
Physical Review B. 2023-05-15. DOI : 10.1103/PhysRevB.107.205125.Many-body screening effects in liquid water
Nature Communications. 2023-05-11. DOI : 10.1038/s41467-023-38420-w.2022
Hubbard U through polaronic defect states
Npj Computational Materials. 2022-12-31. DOI : 10.1038/s41524-022-00958-6.Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
Npj Computational Materials. 2022-11-15. DOI : 10.1038/s41524-022-00869-6.Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Acs Catalysis. 2022-10-07. DOI : 10.1021/acscatal.2c0333111734.Polarons free from many-body self-interaction in density functional theory
Physical Review B. 2022-09-14. DOI : 10.1103/PhysRevB.106.125119.Many-Body Self-Interaction and Polarons
Physical Review Letters. 2022-09-14. DOI : 10.1103/PhysRevLett.129.126401.Temperature Dependent Properties of the Aqueous Electron
Angewandte Chemie-International Edition. 2022-08-08. DOI : 10.1002/anie.202209398.One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions
The Journal of Physical Chemistry Letters. 2022. DOI : 10.1021/acs.jpclett.2c00414.2021
Electronic Structure of Water from Koopmans-Compliant Functionals
Journal of Chemical Theory and Computation. 2021-06-17. DOI : 10.1021/acs.jctc.1c00063.Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
Physical Review Research. 2021-06-04. DOI : 10.1103/PhysRevResearch.3.023182.Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW
Physical Review B. 2021-04-08. DOI : 10.1103/PhysRevB.103.L161104.High-performance NiOOH/FeOOH electrode for OER catalysis
The Journal of Chemical Physics. 2021-01-12. DOI : 10.1063/5.0036019.2020
Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment
ACS Catalysis. 2020-10-29. DOI : 10.1021/acscatal.0c03006.Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
Journal Of Materials Chemistry A. 2020-10-21. DOI : 10.1039/d0ta06028c.Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
Chemistry Of Materials. 2020-10-13. DOI : 10.1021/acs.chemmater.0c02345.Band alignment at <bold>beta</bold>-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations
Applied Physics Letters. 2020-09-08. DOI : 10.1063/5.0020442.Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3
Journal Of Physical Chemistry Letters. 2020-08-06. DOI : 10.1021/acs.jpclett.0c00418.Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Physical Review Research. 2020-07-20. DOI : 10.1103/PhysRevResearch.2.032019.Finite-size corrections of defect energy levels involving ionic polarization
Physical Review B. 2020-07-17. DOI : 10.1103/PhysRevB.102.041115.Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy
Journal Of Physical Chemistry A. 2020-07-02. DOI : 10.1021/acs.jpca.0c03458.Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations
Physical Review B. 2020-06-01. DOI : 10.1103/PhysRevB.101.235302.Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship
Journal Of Chemical Physics. 2020-03-14. DOI : 10.1063/1.5143235.On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2
Journal Of Physical Chemistry C. 2020-02-20. DOI : 10.1021/acs.jpcc.9b09453.2019
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
Physical Review Materials. 2019-12-16. DOI : 10.1103/PhysRevMaterials.3.123802.Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Npj Computational Materials. 2019-10-11. DOI : 10.1038/s41524-019-0238-4.Picture of the wet electron: a localized transient state in liquid water
Chemical Science. 2019-08-21. DOI : 10.1039/c8sc05101a.Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3
Physica Status Solidi-Rapid Research Letters. 2019-08-01. DOI : 10.1002/pssr.201800633.Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface
Journal Of Physical Chemistry C. 2019-08-01. DOI : 10.1021/acs.jpcc.9b05015.Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
Journal of Catalysis. 2019-07-01. DOI : 10.1016/j.jcat.2019.05.025.Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
Physical Review B. 2019-05-31. DOI : 10.1103/PhysRevB.99.201114.Electron and Hole Polarons at the BiVO4-Water Interface
ACS Applied Materials & Interfaces. 2019-05-22. DOI : 10.1021/acsami.9b03566.Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina
Physical Review Applied. 2019-02-15. 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
Acs Applied Materials & Interfaces. 2019-01-09. DOI : 10.1021/acsami.8b16284.2018
Reactivity and energy level of a localized hole in liquid water
Physical Chemistry Chemical Physics. 2018-12-28. DOI : 10.1039/c8cp03682a.Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7
Journal Of Physical Chemistry Letters. 2018-10-04. DOI : 10.1021/acs.jpclett.8b02323.Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation
Journal Of Materials Chemistry A. 2018-09-21. DOI : 10.1039/c8ta06466k.Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction
ACS CATALYSIS. 2018. DOI : 10.1021/acscatal.8b01120.Role of Polarons in Water Splitting: The Case of BiVO4
ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00938.pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface
ACS APPLIED MATERIALS AND INTERFACES. 2018. DOI : 10.1021/acsami.7b16545.pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4-Water Interface from the Band Alignment
ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00104.Partial vibrational density of states for amorphous solids from inelastic neutron scattering
Physical Review B. 2018. DOI : 10.1103/PhysRevB.98.064205.Origin of low electron-hole recombination rate in metal halide perovskites
ENERGY AND ENVIRONMENTAL SCIENCE. 2018. DOI : 10.1039/c7ee01981e.Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling
CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.8b01317.Nonempirical hybrid functionals for band gaps and polaronic distortions in solids
Physical Review B. 2018. DOI : 10.1103/PhysRevB.97.121112.Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
Physical Review Materials. 2018. DOI : 10.1103/PhysRevMaterials.2.073803.Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes
JOURNAL OF MATERIALS CHEMISTRY A. 2018. DOI : 10.1039/c8ta02179a.Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors"
Physical Review Letters. 2018. DOI : 10.1103/PhysRevLett.120.039603.Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00573.Alignment of Redox Levels at Semiconductor-Water Interfaces
CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.7b02619.Absolute Energy Levels of Liquid Water
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00891.2017
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
Journal Of Chemical Physics. 2017. DOI : 10.1063/1.5006146.Comprehensive modeling of the band gap and absorption spectrum of BiVO4
Physical Review Materials. 2017. DOI : 10.1103/PhysRevMaterials.1.022401.Predictive Determination of Band Gaps of Inorganic Halide Perovskites
The Journal of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b02648.Migration of Mg and other interstitial metal dopants in GaN
Physica Status Solidi-Rapid Research Letters. 2017. DOI : 10.1002/pssr.201700081.Accuracy of GW for calculating defect energy levels in solids
Physical Review B. 2017. DOI : 10.1103/PhysRevB.96.020101.Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs
Physical Review Applied. 2017. DOI : 10.1103/PhysRevApplied.8.014010.Partial Molar Volumes of Aqua Ions from First Principles
Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.7b00474.Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics
Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.6b01232.Electronic Levels of Excess Electrons in Liquid Water
Journal Of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b00699.Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity
Applied Physics Letters. 2017. DOI : 10.1063/1.4975934.Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces
Applied Physics Letters. 2017. DOI : 10.1063/1.4977980.Electronic and structural characterization of barrier-type amorphous aluminium oxide
Electrochimica Acta. 2017. DOI : 10.1016/j.electacta.2016.12.090.2016
Absolute deformation potentials of two-dimensional materials
Physical Review B. 2016. DOI : 10.1103/PhysRevB.94.245411.Ab initio Electronic Structure of Liquid Water
Physical Review Letters. 2016. DOI : 10.1103/PhysRevLett.117.186401.Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
Journal Of Chemical Theory And Computation. 2016. DOI : 10.1021/acs.jctc.6b00271.Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study
Journal Of Physical Chemistry B. 2016. DOI : 10.1021/acs.jpcb.6b03876.Oxygen defects in amorphous Al2O3: A hybrid functional study
Applied Physics Letters. 2016. DOI : 10.1063/1.4961125.Self-compensation due to point defects in Mg-doped GaN
Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.165207.Oxygen defects in GaAs: A hybrid functional study
Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.125208.2015
Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study
Applied Physics Letters. 2015. DOI : 10.1063/1.4936240.Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study
Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.125304.Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study
Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.117.Energetics of native point defects in GaN: A density-functional study
Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.015.Interfacial Ga-As suboxide: Structural and electronic properties
Applied Physics Letters. 2015. DOI : 10.1063/1.4927311.Accurate band gaps of extended systems via efficient vertex corrections in GW
Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.041115.Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
Journal Of Chemical Physics. 2015. DOI : 10.1063/1.4905333.2014
Band-edge positions in GW: Effects of starting point and self-consistency
Physical Review B. 2014. DOI : 10.1103/PhysRevB.90.165133.Origin of Fermi-level pinning at GaAs surfaces and interfaces
Journal Of Physics-Condensed Matter. 2014. DOI : 10.1088/0953-8984/26/49/492202.Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study
Physical Review B. 2014. DOI : 10.1103/PhysRevB.89.245306.Infrared spectra of jennite and tobermorite from first-principles
Cement And Concrete Research. 2014. DOI : 10.1016/j.cemconres.2014.03.004.Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)
Physical Review B. 2014. DOI : 10.1103/PhysRevB.89.205309.Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles
Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.031.Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond
Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.07.150.The O-As defect in GaAs: A hybrid density functional study
Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.063.2013
First-principles study of H adsorption on graphene/SiC(0001)
Physica Status Solidi B-Basic Solid State Physics. 2013. DOI : 10.1002/pssb.201300084.Reviews
2015
First-principles determination of defect energy levels through hybrid density functionals and GW
Journal Of Physics-Condensed Matter. 2015. DOI : 10.1088/0953-8984/27/13/133202.Theses
2023
Self-Interaction and Polarons in Density Functional Theory
Lausanne, EPFL, 2023. DOI : 10.5075/epfl-thesis-10028.2021
Nonempirical hybrid functionals for advanced electronic-structure calculations
Lausanne, EPFL, 2021. DOI : 10.5075/epfl-thesis-8474.2020
Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships
Lausanne, EPFL, 2020. DOI : 10.5075/epfl-thesis-8008.2019
Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces
Lausanne, EPFL, 2019. DOI : 10.5075/epfl-thesis-9142.2015
Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects
Lausanne, EPFL, 2015. DOI : 10.5075/epfl-thesis-6898.Infoscience
High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
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
Journal Of Applied Physics. 2024-04-21. DOI : 10.1063/5.0205525.Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Journal Of Applied Physics. 2024-04-07. DOI : 10.1063/5.0197658.Dynamics of the charge transfer to solvent process in aqueous iodide
Nature Communications. 2024-03-21. DOI : 10.1038/s41467-024-46772-0.Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections
Proceedings Of The National Academy Of Sciences Of The United States Of America. 2024-03-05. DOI : 10.1073/pnas.2311472121.Band alignments through quasiparticle self-consistent GW with efficient vertex corrections
Physical Review B. 2023-12-05. DOI : 10.1103/PhysRevB.108.245303.2023 Roadmap on molecular modelling of electrochemical energy materials
Journal Of Physics-Energy. 2023-10-01. DOI : 10.1088/2515-7655/acfe9b.Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
Npj Computational Materials. 2023-06-21. DOI : 10.1038/s41524-023-01064-x.Polaron hopping through piecewise-linear functionals
Physical Review B. 2023-05-15. DOI : 10.1103/PhysRevB.107.205125.Many-body screening effects in liquid water
Nature Communications. 2023-05-11. DOI : 10.1038/s41467-023-38420-w.Self-Interaction and Polarons in Density Functional Theory
Lausanne, EPFL, 2023. DOI : 10.5075/epfl-thesis-10028.Hubbard U through polaronic defect states
Npj Computational Materials. 2022-12-31. DOI : 10.1038/s41524-022-00958-6.Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
Npj Computational Materials. 2022-11-15. DOI : 10.1038/s41524-022-00869-6.Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Acs Catalysis. 2022-10-07. DOI : 10.1021/acscatal.2c0333111734.Polarons free from many-body self-interaction in density functional theory
Physical Review B. 2022-09-14. DOI : 10.1103/PhysRevB.106.125119.Many-Body Self-Interaction and Polarons
Physical Review Letters. 2022-09-14. DOI : 10.1103/PhysRevLett.129.126401.Temperature Dependent Properties of the Aqueous Electron
Angewandte Chemie-International Edition. 2022-08-08. DOI : 10.1002/anie.202209398.One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions
The Journal of Physical Chemistry Letters. 2022. DOI : 10.1021/acs.jpclett.2c00414.Electronic Structure of Water from Koopmans-Compliant Functionals
Journal of Chemical Theory and Computation. 2021-06-17. DOI : 10.1021/acs.jctc.1c00063.Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations
Physical Review Research. 2021-06-04. DOI : 10.1103/PhysRevResearch.3.023182.Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW
Physical Review B. 2021-04-08. DOI : 10.1103/PhysRevB.103.L161104.High-performance NiOOH/FeOOH electrode for OER catalysis
The Journal of Chemical Physics. 2021-01-12. DOI : 10.1063/5.0036019.Nonempirical hybrid functionals for advanced electronic-structure calculations
Lausanne, EPFL, 2021. DOI : 10.5075/epfl-thesis-8474.Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment
ACS Catalysis. 2020-10-29. DOI : 10.1021/acscatal.0c03006.Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
Journal Of Materials Chemistry A. 2020-10-21. DOI : 10.1039/d0ta06028c.Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
Chemistry Of Materials. 2020-10-13. DOI : 10.1021/acs.chemmater.0c02345.Band alignment at <bold>beta</bold>-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations
Applied Physics Letters. 2020-09-08. DOI : 10.1063/5.0020442.Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3
Journal Of Physical Chemistry Letters. 2020-08-06. DOI : 10.1021/acs.jpclett.0c00418.Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Physical Review Research. 2020-07-20. DOI : 10.1103/PhysRevResearch.2.032019.Finite-size corrections of defect energy levels involving ionic polarization
Physical Review B. 2020-07-17. DOI : 10.1103/PhysRevB.102.041115.Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy
Journal Of Physical Chemistry A. 2020-07-02. DOI : 10.1021/acs.jpca.0c03458.Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations
Physical Review B. 2020-06-01. DOI : 10.1103/PhysRevB.101.235302.Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship
Journal Of Chemical Physics. 2020-03-14. DOI : 10.1063/1.5143235.On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2
Journal Of Physical Chemistry C. 2020-02-20. DOI : 10.1021/acs.jpcc.9b09453.Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships
Lausanne, EPFL, 2020. DOI : 10.5075/epfl-thesis-8008.Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
Physical Review Materials. 2019-12-16. DOI : 10.1103/PhysRevMaterials.3.123802.Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Npj Computational Materials. 2019-10-11. DOI : 10.1038/s41524-019-0238-4.Picture of the wet electron: a localized transient state in liquid water
Chemical Science. 2019-08-21. DOI : 10.1039/c8sc05101a.Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3
Physica Status Solidi-Rapid Research Letters. 2019-08-01. DOI : 10.1002/pssr.201800633.Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface
Journal Of Physical Chemistry C. 2019-08-01. DOI : 10.1021/acs.jpcc.9b05015.Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
Journal of Catalysis. 2019-07-01. DOI : 10.1016/j.jcat.2019.05.025.Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
Physical Review B. 2019-05-31. DOI : 10.1103/PhysRevB.99.201114.Electron and Hole Polarons at the BiVO4-Water Interface
ACS Applied Materials & Interfaces. 2019-05-22. DOI : 10.1021/acsami.9b03566.Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina
Physical Review Applied. 2019-02-15. 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
Acs Applied Materials & Interfaces. 2019-01-09. DOI : 10.1021/acsami.8b16284.Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces
Lausanne, EPFL, 2019. DOI : 10.5075/epfl-thesis-9142.Reactivity and energy level of a localized hole in liquid water
Physical Chemistry Chemical Physics. 2018-12-28. DOI : 10.1039/c8cp03682a.Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7
Journal Of Physical Chemistry Letters. 2018-10-04. DOI : 10.1021/acs.jpclett.8b02323.Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation
Journal Of Materials Chemistry A. 2018-09-21. DOI : 10.1039/c8ta06466k.Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction
ACS CATALYSIS. 2018. DOI : 10.1021/acscatal.8b01120.Role of Polarons in Water Splitting: The Case of BiVO4
ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00938.pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface
ACS APPLIED MATERIALS AND INTERFACES. 2018. DOI : 10.1021/acsami.7b16545.pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4-Water Interface from the Band Alignment
ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00104.Partial vibrational density of states for amorphous solids from inelastic neutron scattering
Physical Review B. 2018. DOI : 10.1103/PhysRevB.98.064205.Origin of low electron-hole recombination rate in metal halide perovskites
ENERGY AND ENVIRONMENTAL SCIENCE. 2018. DOI : 10.1039/c7ee01981e.Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling
CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.8b01317.Nonempirical hybrid functionals for band gaps and polaronic distortions in solids
Physical Review B. 2018. DOI : 10.1103/PhysRevB.97.121112.Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
Physical Review Materials. 2018. DOI : 10.1103/PhysRevMaterials.2.073803.Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes
JOURNAL OF MATERIALS CHEMISTRY A. 2018. DOI : 10.1039/c8ta02179a.Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors"
Physical Review Letters. 2018. DOI : 10.1103/PhysRevLett.120.039603.Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00573.Alignment of Redox Levels at Semiconductor-Water Interfaces
CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.7b02619.Absolute Energy Levels of Liquid Water
JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00891.Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
Journal Of Chemical Physics. 2017. DOI : 10.1063/1.5006146.Comprehensive modeling of the band gap and absorption spectrum of BiVO4
Physical Review Materials. 2017. DOI : 10.1103/PhysRevMaterials.1.022401.Predictive Determination of Band Gaps of Inorganic Halide Perovskites
The Journal of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b02648.Migration of Mg and other interstitial metal dopants in GaN
Physica Status Solidi-Rapid Research Letters. 2017. DOI : 10.1002/pssr.201700081.Accuracy of GW for calculating defect energy levels in solids
Physical Review B. 2017. DOI : 10.1103/PhysRevB.96.020101.Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs
Physical Review Applied. 2017. DOI : 10.1103/PhysRevApplied.8.014010.Partial Molar Volumes of Aqua Ions from First Principles
Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.7b00474.Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics
Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.6b01232.Electronic Levels of Excess Electrons in Liquid Water
Journal Of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b00699.Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity
Applied Physics Letters. 2017. DOI : 10.1063/1.4975934.Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces
Applied Physics Letters. 2017. DOI : 10.1063/1.4977980.Electronic and structural characterization of barrier-type amorphous aluminium oxide
Electrochimica Acta. 2017. DOI : 10.1016/j.electacta.2016.12.090.Absolute deformation potentials of two-dimensional materials
Physical Review B. 2016. DOI : 10.1103/PhysRevB.94.245411.Ab initio Electronic Structure of Liquid Water
Physical Review Letters. 2016. DOI : 10.1103/PhysRevLett.117.186401.Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
Journal Of Chemical Theory And Computation. 2016. DOI : 10.1021/acs.jctc.6b00271.Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study
Journal Of Physical Chemistry B. 2016. DOI : 10.1021/acs.jpcb.6b03876.Oxygen defects in amorphous Al2O3: A hybrid functional study
Applied Physics Letters. 2016. DOI : 10.1063/1.4961125.Self-compensation due to point defects in Mg-doped GaN
Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.165207.Oxygen defects in GaAs: A hybrid functional study
Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.125208.Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study
Applied Physics Letters. 2015. DOI : 10.1063/1.4936240.Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects
Lausanne, EPFL, 2015. DOI : 10.5075/epfl-thesis-6898.Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study
Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.125304.Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study
Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.117.Energetics of native point defects in GaN: A density-functional study
Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.015.Interfacial Ga-As suboxide: Structural and electronic properties
Applied Physics Letters. 2015. DOI : 10.1063/1.4927311.Accurate band gaps of extended systems via efficient vertex corrections in GW
Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.041115.Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
Journal Of Chemical Physics. 2015. DOI : 10.1063/1.4905333.First-principles determination of defect energy levels through hybrid density functionals and GW
Journal Of Physics-Condensed Matter. 2015. DOI : 10.1088/0953-8984/27/13/133202.Band-edge positions in GW: Effects of starting point and self-consistency
Physical Review B. 2014. DOI : 10.1103/PhysRevB.90.165133.Origin of Fermi-level pinning at GaAs surfaces and interfaces
Journal Of Physics-Condensed Matter. 2014. DOI : 10.1088/0953-8984/26/49/492202.Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study
Physical Review B. 2014. DOI : 10.1103/PhysRevB.89.245306.Infrared spectra of jennite and tobermorite from first-principles
Cement And Concrete Research. 2014. DOI : 10.1016/j.cemconres.2014.03.004.Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)
Physical Review B. 2014. DOI : 10.1103/PhysRevB.89.205309.Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles
Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.031.Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond
Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.07.150.The O-As defect in GaAs: A hybrid density functional study
Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.063.First-principles study of H adsorption on graphene/SiC(0001)
Physica Status Solidi B-Basic Solid State Physics. 2013. DOI : 10.1002/pssb.201300084.Teaching & PhD
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Physics