A. Pasquarello

发表

Band offsets at the Si/SiO2 interface from many-body perturbation theory.

G. Rignanese, F. Giustino, X. Gonze, 2008, Physical review letters.

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, A. Pasquarello, H. Komsa, 2011 .

Protons at the Si-SiO2 interface: a first principle investigation

A. Pasquarello, J. Godet, 2007 .

Proton diffusion mechanism in amorphous SiO2.

Alfredo Pasquarello, A. Pasquarello, J. Godet, 2006, Physical review letters.

Ab initio study of charged states of H in amorphous SiO2

A. Pasquarello, J. Godet, 2005 .

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

A. Pasquarello, F. Angelis, Francesco Ambrosio, 2018 .

Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2

R. Car, A. Pasquarello, M. Boero, 1997 .

First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2

A. Pasquarello, A. Stirling, 2002 .

Alignment of hydrogen-related defect levels at the Si-SiO2 interface

A. Pasquarello, A. Alkauskas, 2007 .

Defect energy levels in density functional calculations: alignment and band gap problem.

A. Pasquarello, A. Alkauskas, P. Broqvist, 2008, Physical review letters.

Migration of oxygen vacancy in HfO2 and across the HfO2∕SiO2 interface: A first-principles investigation

A. Pasquarello, N. Capron, P. Broqvist, 2007 .

Finite-size supercell correction schemes for charged defect calculations

Alfredo Pasquarello, Tapio T. Rantala, A. Pasquarello, 2012 .

First-principles study of dynamical and dielectric properties of tetragonal zirconia

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

Ab initio molecular dynamics in a finite homogeneous electric field.

Alfredo Pasquarello, P. Umari, A. Pasquarello, 2002, Physical review letters.

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

A. Pasquarello, A. Alkauskas, Alfredo Pasquarello, 2011, 1204.4127.

Ab initio molecular dynamics: application to liquid copper

K. Laasonen, A. Pasquarello, 1993 .

Electron trapping in substoichiometric germanium oxide

A. Pasquarello, P. Broqvist, J. Binder, 2010 .

Band offsets at the Ge/GeO2 interface through hybrid density functionals

A. Pasquarello, P. Broqvist, J. Binder, 2009 .

Structurally relaxed models of the Si(001)-SiO2 interface

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1996 .

First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

A. Pasquarello, Giacomo Miceli, 2013 .

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

A. Pasquarello, Giacomo Miceli, 2014 .

Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics

A. Pasquarello, A. Bouzid, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals

A. Pasquarello, H. Komsa, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces

A. Pasquarello, Giacomo Miceli, 2013 .

Energetics of native point defects in GaN

Alfredo Pasquarello, Giacomo Miceli, A. Pasquarello, 2015, 1704.03179.

sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation

E. Riedo, A. Baldereschi, A. Pasquarello, 2001 .

Transition structure at the Si(100)-SiO2 interface.

L. Feldman, M. Hybertsen, A. Pasquarello, 2003, Physical review letters.

Identification of Raman defect lines as signatures of ring structures in vitreous silica

Alfredo Pasquarello, Roberto Car, R. Car, 1998 .

Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters

Alfredo Pasquarello, Roberto Car, R. Car, 1998 .

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

J. Hutter, A. Pasquarello, Giacomo Miceli, 2016, Journal of chemical theory and computation.

Structural and electronic properties of oxygen vacancies in monoclinic HfO2

A. Pasquarello, P. Broqvist, 2007 .

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

G. Rignanese, A. Pasquarello, Wei Chen, 2018, Physical Review Materials.

Atomic structure at the Si(001)–SiO2 interface: from the interpretation of Si 2p core-level shifts to a model structure

A. Pasquarello, A. Bongiorno, 2002 .

Nitrogen adsorption on a supported iron nanocluster

Ž. Šljivančanin, A. Pasquarello, 2004 .

Atomistic structure of the Si(100)–SiO2 interface: A synthesis of experimental data

A. Pasquarello, A. Bongiorno, 2003 .

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

A. Pasquarello, Giacomo Miceli, Rocco Meli, 2017 .

Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal

R. Car, A. Pasquarello, M. Chergui, 1998 .

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and ab initio Photoelectron Spectroscopy.

A. Pasquarello, O. Yazyev, E. Magnano, 2020, The journal of physical chemistry. A.

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

A. Pasquarello, Giacomo Miceli, 2013 .

Exploring Defects in Semiconductor Materials Through Constant Fermi Level Ab-Initio Molecular Dynamics

A. Pasquarello, A. Bouzid, 2020 .

On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Kyriakos C. Stylianou, B. Smit, A. Pasquarello, 2020, The Journal of Physical Chemistry C.

Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".

Wei Chen, A. Pasquarello, 2018, Physical review letters.

Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si–SiO2 interfaces

A. Pasquarello, A. Stirling, 2005 .

Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems

K. Raghavachari, M. Hybertsen, A. Pasquarello, 2000 .

Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon

F. Giustino, A. Pasquarello, A. Bongiorno, 2005 .

First-principles studies of Cu clusters

R. Car, A. Pasquarello, C. Massobrio, 1996 .

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

A. Pasquarello, Giacomo Miceli, D. Colleoni, 2015 .

Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics

A. Pasquarello, A. Bouzid, 2019, Journal of Catalysis.

First-principle study of C 1s core-level shifts in amorphous carbon

A. Baldereschi, A. Pasquarello, R. Haerle, 2001 .

Many-Body Self-Interaction and Polarons.

A. Pasquarello, Stefano Falletta, 2022, Physical review letters.

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

A. Pasquarello, Stefano Falletta, 2022, Physical Review B.

Shallow Impurities in Gaas-Ga1-Xalxas Quantum-Wells

A. Pasquarello, S. Fraizzoli, 1991 .

Supported nanoclusters: Preadsorbates tuning catalytic activity

Ž. Šljivančanin, A. Pasquarello, 2005 .

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Stefano de Gironcoli, R. Car, L. Paulatto, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. Marzari, O. Andreussi, A. Pasquarello, 2019, npj Computational Materials.

Hyper-Raman Spectrum of Vitreous Silica from First Principles

P. Umari, A. Pasquarello, 2007 .

Infrared spectra at surfaces and interfaces from first principles: evolution of the spectra across the Si(100)-SiO2 interface.

F. Giustino, A. Pasquarello, 2005, Physical review letters.

Ion scattering simulations of the Si(100)-SiO2 interface

L. Feldman, M. Hybertsen, A. Pasquarello, 2006 .

Atomistic model structure of the Si(1 0 0)–SiO2 interface from a synthesis of experimental data

A. Pasquarello, A. Bongiorno, 2004 .

Infrared properties of ultrathin oxides on Si(100)

F. Giustino, A. Pasquarello, 2005 .

Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride

A. Pasquarello, O. Yazyev, 2009, 0907.3952.

Finite-size supercell correction for charged defects at surfaces and interfaces.

A. Pasquarello, H. Komsa, Alfredo Pasquarello, 2013, Physical review letters.

Comparison between various finite-size supercell correction schemes for charged defect calculations

A. Pasquarello, T. Rantala, H. Komsa, 2012 .

Formation of substoichiometric GeOx at the Ge-HfO2 interface

A. Pasquarello, P. Broqvist, J. Binder, 2010 .

Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

J. Yates, A. Pasquarello, C. Massobrio, 2010 .

First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

J. Yates, A. Pasquarello, Mikhail Kibalchenko, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

A. Pasquarello, H. Komsa, P. Broqvist, 2012 .

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

A. Pasquarello, Wei Chen, K. Steiner, 2014 .

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

A. Pasquarello, H. Komsa, P. Broqvist, 2010 .

A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion

A. Tagantsev, N. Setter, A. Pasquarello, 2009 .

Temperature Dependent Properties of the Aqueous Electron

A. Pasquarello, V. Rybkin, Jinggang Lan, 2022, Angewandte Chemie.

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH 2

A. Pasquarello, Francesco Ambrosio, C. Kyriakos, 2020 .

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

Dean A. J. Whittaker, A. Pasquarello, S. Bennington, 2018, Physical Review B.

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β‐Ga2O3

A. Pasquarello, A. Bouzid, 2019, physica status solidi (RRL) – Rapid Research Letters.

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

A. Pasquarello, Julia Wiktor, S. Lyu, 2022, ACS Catalysis.

Absolute Energy Levels of Liquid Water.

A. Pasquarello, Francesco Ambrosio, Zhendong Guo, 2018, The journal of physical chemistry letters.

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

A. Pasquarello, Francesco Ambrosio, Julia Wiktor, 2017, The Journal of chemical physics.

Partial Molar Volumes of Aqua Ions from First Principles.

F. Bruneval, A. Pasquarello, Julia Wiktor, 2017, Journal of chemical theory and computation.

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4–Water Interface from the Band Alignment

A. Pasquarello, Francesco Ambrosio, Julia Wiktor, 2018 .

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface.

A. Pasquarello, Francesco Ambrosio, Julia Wiktor, 2018, ACS applied materials & interfaces.

Abrupt model interface for the 4H(1000)SiC-SiO2 interface

F. Giustino, A. Pasquarello, Fabien Devynck, 2005 .

Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO2, SiSe2, and GeSe2

A. Pasquarello, M. Celino, C. Massobrio, 2004 .

High exciton binding energies in GaAs/GaAlAs quantum wells

L. Andreani, A. Pasquarello, 1991 .

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

A. Pasquarello, Haiyuan Wang, T. Bischoff, 2022, npj Computational Materials.

Modeling phase separation in nonstoichiometric silica.

A. Pasquarello, G. Briggs, A. Sutton, 2004, Physical review letters.

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

A. Pasquarello, Haiyuan Wang, T. Bischoff, 2022, npj Computational Materials.

Supported fe nanoclusters: evolution of magnetic properties with cluster size.

Ž. Šljivančanin, A. Pasquarello, 2003, Physical review letters.

Hubbard U through polaronic defect states

A. Pasquarello, Stefano Falletta, 2022, npj Computational Materials.

Substituted tetraazaacenaphthylenes as potent CRF1 receptor antagonists for the treatment of depression and anxiety.

C. Marchionni, A. Pasquarello, E. Castiglioni, 2005, Bioorganic & medicinal chemistry letters.

First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

R. Car, A. Pasquarello, O. Parisel, 2001, Science.

Infrared spectra of jennite and tobermorite from first-principles

A. Pasquarello, G. Sclauzero, Alexandre Vidmer, 2014 .

Raman scattering intensities in α-quartz: A first-principles investigation

Alfredo Pasquarello, Paolo Umari, A. D. Corso, 2001 .

Complex Pattern of Impurity States in Shallow Semiconductor Quantum-Wells

G. Bastard, A. Pasquarello, 1991 .

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

A. Pasquarello, A. Selloni, I. Pápai, 1994 .

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

A. Pasquarello, Wei Chen, 2015, Journal of physics. Condensed matter : an Institute of Physics journal.

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics.

A. Pasquarello, A. Bouzid, 2017, Journal of chemical theory and computation.

Electronic and structural characterization of barrier-type amorphous aluminium oxide

A. Pasquarello, E. Hack, Francesco Ambrosio, 2017 .

Umari and Pasquarello Reply

Alfredo Pasquarello, Paolo Umari, P. Umari, 2006 .

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra.

Alfredo Pasquarello, P. Umari, A. Pasquarello, 2005, Physical review letters.

DYNAMICAL CHARGE TENSORS AND INFRARED SPECTRUM OF AMORPHOUS SIO2

R. Car, A. Pasquarello, 1997 .

Sizable excitonic effects undermining the photocatalytic efficiency of β-Cu 2 V 2 O 7

A. Pasquarello, Julia Wiktor, R. Buonsanti, 2019 .

First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states

P. Umari, A. Pasquarello, 2003 .

Defect levels through hybrid density functionals: Insights and applications

A. Pasquarello, A. Alkauskas, P. Broqvist, 2011 .

First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface

F. Giustino, A. Pasquarello, 2008 .

Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme

Xavier Gonze, Alfredo Pasquarello, Paolo Umari, 2004 .

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

Xavier Gonze, Alfredo Pasquarello, P. Umari, 2003, Physical review letters.

Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water

A. Pasquarello, R. Resta, 2003 .

Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl

P. Umari, V. Dubois, A. Pasquarello, 2004 .

Finite-size corrections of defect energy levels involving ionic polarization

A. Pasquarello, Julia Wiktor, Stefano Falletta, 2020 .

Electronic and dielectric properties of a suboxide interlayer at the silicon–oxide interface in MOS devices

F. Giustino, A. Pasquarello, 2005 .

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

A. Pasquarello, T. Oda, 2004 .

Structural and magnetic correlations in liquid oxygen: an ab initio molecular dynamics study

A. Pasquarello, T. Oda, 2003 .

Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular units.

A. Pasquarello, T. Oda, 2002, Physical review letters.

Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

A. D. Corso, A. Baldereschi, A. Pasquarello, 1997 .

Giant apparent lattice distortions in STM images of corrugated sp2-hybridised monolayers

A. Pasquarello, S. Rusponi, H. Brune, 2016 .

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

A. Pasquarello, Wei Chen, A. Tal, 2021 .

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

G. Kresse, A. Pasquarello, Peitao Liu, 2020, 2002.02222.

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals.

Alfredo Pasquarello, Giacomo Miceli, A. Pasquarello, 2015, The Journal of chemical physics.

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

Dipan Kundu, A. Pasquarello, E. Tervoort, 2018 .

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2009, 0909.1648.

Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra

P. Umari, A. Pasquarello, L. Giacomazzi, 2009 .

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles

A. Pasquarello, L. Giacomazzi, 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

Vibrational spectra of vitreous germania from first-principles

P. Umari, A. Pasquarello, L. Giacomazzi, 2006 .

Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation

A. Pasquarello, A. Bongiorno, 2004 .

Dependence of the O2 diffusion rate on oxide thickness during silicon oxidation

A. Pasquarello, A. Bongiorno, 2003 .

Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation

A. Pasquarello, A. Bongiorno, 2002 .

Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures

P. Umari, A. Pasquarello, 2002 .

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof.

Dipan Kundu, A. Pasquarello, E. Tervoort, 2018, ACS applied materials & interfaces.

First-principles Molecular Dynamics

Alfredo Pasquarello, Giulia Galli, G. Galli, 1993 .

Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study

G. Rignanese, A. Pasquarello, 2001 .

Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts

Gian-Marco Rignanese, Alfredo Pasquarello, G. Rignanese, 2001 .

First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure

G. Rignanese, A. Pasquarello, 2000 .

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO 2 interface through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2011 .

Unraveling the synergy between metal–organic frameworks and co-catalysts in photocatalytic water splitting

A. Pasquarello, K. Stylianou, Zhendong Guo, 2020 .

Theory of atomic-scale dielectric permittivity at insulator interfaces

F. Giustino, A. Pasquarello, 2005 .

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

A. Pasquarello, Francesco Ambrosio, Zhendong Guo, 2019, Physical Review Applied.

Reactivity and energy level of a localized hole in liquid water.

A. Pasquarello, Francesco Ambrosio, 2018, Physical chemistry chemical physics : PCCP.

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

A. Pasquarello, Francesco Ambrosio, Zhendong Guo, 2018 .

Oxygen defects in amorphous Al2O3: A hybrid functional study

A. Pasquarello, Francesco Ambrosio, Zhendong Guo, 2016 .

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

A. Pasquarello, Giacomo Miceli, Francesco Ambrosio, 2016, The journal of physical chemistry. B.

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

A. Pasquarello, S. Lyu, 2020 .

Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces.

A. Pasquarello, O. Yazyev, 2006, Physical review letters.

Infrared absorption frequencies and oscillator strengths of acceptors confined in GaAs/AlGaAs quantum wells

M. Willander, A. Pasquarello, B. Monemar, 1994 .

Theory of excitons in GaAsGa1−xAlxAs quantum wells including valence band mixing

L. Andreani, A. Pasquarello, 1989 .

Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates

Alfredo Pasquarello, Oleg V. Yazyev, A. Pasquarello, 2010, 1007.1704.

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

A. Pasquarello, A. Bouzid, 2021, Atomic‐Scale Modelling of Electrochemical Systems.

Electronic Structure of Water from Koopmans-Compliant Functionals.

N. Marzari, N. L. Nguyen, A. Pasquarello, 2021, Journal of chemical theory and computation.

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

A. Pasquarello, T. Bischoff, I. Reshetnyak, 2021 .

Ab initio Electronic Structure of Liquid Water.

Alfredo Pasquarello, Wei Chen, Giacomo Miceli, 2016, Physical review letters.

Ring Currents in Icosahedral C60

Alfredo Pasquarello, A. Pasquarello, Michael Schl�ter, 1992, Science.

Atomic-Level Description of Thermal Fluctuations in Inorganic Lead Halide Perovskites

A. Pasquarello, M. Kovalenko, M. Chergui, 2021, The journal of physical chemistry letters.

Predictive Determination of Band Gaps of Inorganic Halide Perovskites.

A. Pasquarello, U. Rothlisberger, Julia Wiktor, 2017, The journal of physical chemistry letters.

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship.

A. Pasquarello, Patrick Gono, 2020, The Journal of chemical physics.

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

A. Pasquarello, Francesco Ambrosio, Zhendong Guo, 2020 .

Alignment of Redox Levels at Semiconductor-Water Interfaces

A. Pasquarello, Wei Chen, Francesco Ambrosio, 2018 .

Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations.

A. Pasquarello, A. Alkauskas, P. Broqvist, 2008, Physical review letters.

Carbon diffusion in CVD growth of carbon nanotubes on metal nanoparticles

A. Pasquarello, O. Yazyev, 2008 .

Vibrational properties of vitreous GeSe2 with the Becke–Lee–Yang–Parr density functional

A. Pasquarello, C. Massobrio, L. Giacomazzi, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

First-principles simulation of vitreous systems

A. Pasquarello, 2001 .

Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

A. Pasquarello, A. Alkauskas, P. Broqvist, 2008 .

Si-O-Si bond-angle distribution in vitreous silica from first-principles 29 Si NMR analysis

Bernd G. Pfrommer, S. Louie, F. Mauri, 2000 .

The OAs defect in GaAs: A hybrid density functional study

A. Pasquarello, D. Colleoni, 2014 .

Assignment of Fermi-level pinning and optical transitions to the (AsGa)2-OAs center in oxygen-doped GaAs

A. Pasquarello, D. Colleoni, 2013 .

Intrinsic defects in GaAs and InGaAs through hybrid functional calculations

A. Pasquarello, H. Komsa, 2012 .

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

A. Pasquarello, A. Bouzid, 2017 .

Electronic Levels of Excess Electrons in Liquid Water.

A. Pasquarello, Giacomo Miceli, Francesco Ambrosio, 2017, The journal of physical chemistry letters.

Effect of improved band-gap description in density functional theory on defect energy levels in α-quartz

A. Pasquarello, A. Alkauskas, 2007 .

First‐principles study of Si 2p core‐level shifts at water and hydrogen covered Si(001)2×1 surfaces

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1996 .

Advanced calculations for defects in materials : electronic structure methods

A. Pasquarello, J. Neugebauer, P. Deák, 2011 .

Effect of metal elements in catalytic growth of carbon nanotubes.

A. Pasquarello, O. Yazyev, 2008, Physical review letters.

Manuscripts in press, submitted, and preprints

E. Kaxiras, S. Meng, A. Pasquarello, 2008 .

Core‐Level Photoelectron Spectroscopy Probing Local Strain at Silicon Surfaces and Interfaces

A. Pasquarello, O. Yazyev, 2007, cond-mat/0703424.

First principles investigation of defects at interfaces between silicon and amorphous high-κ oxides

A. Pasquarello, P. Broqvist, 2007 .

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

A. Pasquarello, Giacomo Miceli, 2016, 1607.08353.

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

A. Pasquarello, Wei Chen, Giacomo Miceli, 2018 .

Migration of Mg and other interstitial metal dopants in GaN

A. Pasquarello, Giacomo Miceli, 2017, 1706.07171.

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

A. Pasquarello, Francesco Ambrosio, Patrick Gono, 2019, The Journal of Physical Chemistry C.

Oxygen diffusion through the disordered oxide network during silicon oxidation.

A. Pasquarello, A. Bongiorno, 2002, Physical review letters.

Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

Richard A. Martin, M. Micoulaut, A. Pasquarello, 2009 .

Short and intermediate range order in amorphous GeSe2

A. Pasquarello, C. Massobrio, 2008 .

Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems

A. Pasquarello, C. Massobrio, 2007 .

Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 1997 .

Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation

G. Rignanese, X. Gonze, A. Pasquarello, 2005 .

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

Wei Chen, A. Pasquarello, Julia Wiktor, 2019 .

Atomic-scale modelling of kinetic processes occurring during silicon oxidation

A. Pasquarello, A. Bongiorno, Alfredo Pasquarello, 2005 .

Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation.

A. Pasquarello, A. Bongiorno, Alfredo Pasquarello, 2004, Physical review letters.

Dangling bond charge transition levels in AlAs, GaAs, and InAs

A. Pasquarello, H. Komsa, 2010 .

Low-Frequency Dielectric Response of the Tetragonal Perovskite CH3NH3PbI3.

A. Pasquarello, Julia Wiktor, E.‐M. Berger, 2020, The journal of physical chemistry letters.

Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2

Alfredo Pasquarello, Roberto Car, Johannes Sarnthein, 1997, Science.

Pressure-induced structural changes in liquid SiO2 from Ab initio simulations.

R. Car, A. Trave, A. Pasquarello, 2002, Physical Review Letters.

Concentration fluctuations on intermediate range distances in liquid GeSe2: The critical role of ionicity

R. Car, A. Pasquarello, C. Massobrio, 2000 .

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

A. Pasquarello, Wei Chen, 2012 .

Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids?

A. Pasquarello, C. Massobrio, 2001 .

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts

J. Yates, A. Pasquarello, C. Massobrio, 2011 .

Effect of Subband Coupling on Exciton Binding Energies and Oscillator Strengths in GaAs-Ga1-xAlxAs Quantum Wells

L. Andreani, A. Pasquarello, 1988 .

Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations

F. Giustino, A. Pasquarello, P. Broqvist, 2007 .

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

A. Pasquarello, A. Bouzid, 2018, The journal of physical chemistry letters.

Electronic Structure at Realistic Si(100)-SiO2 Interfaces

F. Giustino, A. Pasquarello, A. Bongiorno, 2004 .

High-performance NiOOH/FeOOH electrode for OER catalysis.

A. Pasquarello, Patrick Gono, 2021, Journal of Chemical Physics.

Semiconductor defects at the 4H-SiC(0001)/SiO2 interface

A. Pasquarello, Fabien Devynck, 2007 .

Atomically controlled interfaces for future nanoelectronics

A. Pasquarello, A. Marshall Stoneham, Alfredo Pasquarello, 2005 .

Dielectric discontinuity at interfaces in the atomic-scale limit: permittivity of ultrathin oxide films on silicon.

F. Giustino, P. Umari, A. Pasquarello, 2003, Physical review letters.

Interface structure between silicon and its oxide by first-principles molecular dynamics

Alfredo Pasquarello, Mark S. Hybertsen, Roberto Car, 1998, Nature.

Absolute deformation potentials of two-dimensional materials

A. Pasquarello, Julia Wiktor, 2016 .

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

Carlo Cavazzoni, Stefano de Gironcoli, Alfredo Pasquarello, 2005 .

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

A. Pasquarello, J. Godet, A. Alkauskas, 2009 .

Infrared and Raman spectra of disordered materials from first principles

P. Umari, A. Pasquarello, 2005 .

Finite electric field in density functional calculations with periodic boundary conditions

P. Umari, A. Pasquarello, 2004 .

Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study

Alfredo Pasquarello, Roberto Car, Carlo Massobrio, 1995 .

Picture of the wet electron: a localized transient state in liquid water† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc05101a

A. Pasquarello, Francesco Ambrosio, M. Pizzochero, 2019, Chemical science.

First-principles study of structural, electronic, dynamical, and dielectric properties of zircon

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

Polarization dependence of two-photon transitions in quantum wells

A. Pasquarello, A. Quattropani, 1991 .

Excitonic effects on the two-photon transition rate in quantum wells

A. Pasquarello, A. Quattropani, 1991 .

Polaron hopping through piecewise-linear functionals

A. Pasquarello, Stefano Falletta, 2023, Physical Review B.

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

Alfredo Pasquarello, A. Pasquarello, H. Komsa, 2011 .

Ab initio molecular dynamics of liquid hydrogen chloride.

V. Dubois, A. Pasquarello, 2005, The Journal of chemical physics.

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

A. Pasquarello, T. Bischoff, I. Reshetnyak, 2020 .

Amphoteric defects in GaAs leading to Fermi-level pinning

A. Pasquarello, D. Colleoni, 2013 .

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-Cu2V2O7.

A. Pasquarello, Julia Wiktor, R. Buonsanti, 2018, The journal of physical chemistry letters.

Diffusion mechanism of Cu adatoms on a Cu(001) surface

G. Barkema, R. Car, A. Pasquarello, 1994 .

Role of Polarons in Water Splitting: The Case of BiVO4

A. Pasquarello, Francesco Ambrosio, Julia Wiktor, 2018, ACS Energy Letters.

Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments

Alfredo Pasquarello, Peter Broqvist, A. Pasquarello, 2006 .

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

A. Pasquarello, T. Bischoff, I. Reshetnyak, 2019, Physical Review B.

A. Tagantsev, N. Setter, A. Pasquarello, 2009 .

Origin of Fermi-level pinning at GaAs surfaces and interfaces

A. Pasquarello, Giacomo Miceli, D. Colleoni, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

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

A. Pasquarello, G. Sclauzero, 2014 .

Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces

F. Giustino, A. Pasquarello, A. Bongiorno, 2002 .

Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation

A. Pasquarello, Fabien Devynck, 2008 .

Electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface: A first-principles investigation

Ž. Šljivančanin, A. Pasquarello, Fabien Devynck, 2007 .

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

A. Pasquarello, Francesco Ambrosio, Julia Wiktor, 2018 .

First-principles investigation of high-κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium

G. Rignanese, Kyeongjae Cho, X. Gonze, 2004 .

Infrared spectra in amorphous alumina: A combined ab initio and experimental study

A. Pasquarello, J. Grdadolnik, M. Povarnitsyn, 2023, Physical Review Materials.

Dielectric constants of Zr silicates: a first-principles study.

Alfredo Pasquarello, F Detraux, G. Rignanese, 2002, Physical review letters.

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

A. Pasquarello, J. Binder, 2014 .

Electron and Hole Polarons at the BiVO4-Water Interface.

A. Pasquarello, Julia Wiktor, 2019, ACS applied materials & interfaces.

Mixed Wannier-Bloch functions for electrons and phonons in periodic systems.

F. Giustino, A. Pasquarello, 2006, Physical review letters.

Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional study

A. Pasquarello, D. Colleoni, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

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

A. Pasquarello, Stefano Falletta, Jing Yang, 2022, The journal of physical chemistry letters.

Advanced Calculations for Defects in Solids – Electronic Structure Methods

A. Pasquarello, J. Neugebauer, P. Deák, 2011 .

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

Wei Chen, Alfredo Pasquarello, A. Pasquarello, 2014 .

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

A. Pasquarello, Francesco Ambrosio, Julia Wiktor, 2017 .

Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances

R. Car, A. Pasquarello, C. Massobrio, 1998 .

Structural properties of amorphous GeSe2

A. Pasquarello, C. Massobrio, 2007, Journal of physics. Condensed matter : an Institute of Physics journal.

Absence of charge-charge correlations at intermediate-range distances in disordered network-forming materials

A. Pasquarello, C. Massobrio, 2003 .

Evidence of concentration fluctuations in disordered network-forming systems: the case of GeSe4 and SiSe2

A. Pasquarello, M. Celino, C. Massobrio, 2003 .

LETTER TO THE EDITOR: Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

A. Pasquarello, C. Massobrio, S. Deleeuw, 2000 .

Structural and electronic properties of small Cun clusters using generalized-gradient approximations within density functional theory

A. D. Corso, A. Pasquarello, C. Massobrio, 1998 .

Accuracy of G W for calculating defect energy levels in solids

A. Pasquarello, Wei Chen, 2017 .

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2008 .

Defect levels of carbon-related defects at the SiC/SiO 2 interface from hybrid functionals

A. Pasquarello, A. Alkauskas, P. Broqvist, 2011 .

Number of independent partial structure factors for a disordered n-component system

D. Price, A. Pasquarello, 1999 .

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.

Lee, Car, R. Car, 1993, Physical review. B, Condensed matter.

Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics

Giovanni Ciccotti, Alfredo Pasquarello, Roberto Car, 1998 .

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

G. Pourtois, A. Pasquarello, D. Colleoni, 2017 .

Interfacial Ga-As suboxide: Structural and electronic properties

A. Pasquarello, D. Colleoni, 2015 .

First principles study of electronic and structural properties of the Ge/GeO2 interface

A. Pasquarello, P. Broqvist, J. Binder, 2012 .

A hybrid functional scheme for defect levels and band alignments at semiconductor–oxide interfaces

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, 2010 .

Hydrogen in Si(100)–SiO2–HfO2 gate stacks: Relevant charge states and their location

A. Pasquarello, J. Godet, P. Broqvist, 2007 .

Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation

A. Pasquarello, P. Broqvist, 2007 .

Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.

Lee, Car, R. Car, 1992, Physical review letters.

Charge state of the O 2 molecule during silicon oxidation through hybrid functional calculations

A. Pasquarello, A. Alkauskas, P. Broqvist, 2008, 0809.4905.

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

Alfredo Pasquarello, P. Umari, A. Pasquarello, 2005, Physical review letters.

Accurate theory of excitons in GaAs-Ga1-xAlxAs quantum wells.

L. Andreani, A. Pasquarello, Andreani, 1990, Physical review. B, Condensed matter.

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

A. Pasquarello, Giacomo Miceli, D. Colleoni, 2015 .

Amorphous hafnium silicates: structural, electronic and dielectric properties

A. Pasquarello, P. Broqvist, 2007 .

Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms

Alfredo Pasquarello, Roberto Car, R. Car, 1996 .

Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics

G. Rignanese, X. Gonze, A. Pasquarello, 2004 .

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

A. Pasquarello, Wei Chen, 2013 .

Atomistic models of the Si(100)–SiO2 interface: structural, electronic and dielectric properties

F. Giustino, A. Pasquarello, A. Bongiorno, 2005 .

Dielectric effect of a thin SiO 2 interlayer at the interface between Silicon and high- k Oxides

Alfredo Pasquarello, Feliciano Giustino, Paolo Umari, 2004 .

Silicon crystal distortions at the Si(100)-SiO 2 interface from analysis of ion-scattering

L. Feldman, M. Hybertsen, A. Pasquarello, 2004 .

DIELECTRIC AND INFRARED PROPERTIES OF ULTRATHIN SiO2 LAYERS ON Si(100)

F. Giustino, A. Pasquarello, 2006 .

Atomic-scale investigation of the dielectric screening at the interface between silicon and its oxide

F. Giustino, A. Pasquarello, 2003 .

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

A. Pasquarello, G. Sclauzero, 2013 .

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

A. Pasquarello, Stefano Falletta, Jing Yang, 2023, npj Computational Materials.

Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings

P. Umari, A. Pasquarello, 2003 .

Density functional theory with finite electric field

P. Umari, A. Pasquarello, 2005 .

Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments

R. Car, A. Pasquarello, J. Sarnthein, 1998 .

Energy levels of candidate defects at SiC/SiO$_2$ interfaces

A. Pasquarello, A. Alkauskas, P. Broqvist, 2010 .

Network transformation processes during oxidation of silicon

A. Pasquarello, 1999 .

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

Stefano de Gironcoli, A. Pasquarello, Giacomo Miceli, 2015, The Journal of chemical physics.

Atomic Dynamics During Silicon Oxidation

R. Car, M. Hybertsen, A. Pasquarello, 2001 .

Short- and intermediate-range structure of liquid GeSe2

R. Car, A. Pasquarello, C. Massobrio, 2001 .

Intermediate range order and bonding character in disordered network-forming systems

R. Car, A. Pasquarello, C. Massobrio, 1999 .

Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study.

Car, A. Pasquarello, J. Sarnthein, 1995, Physical review letters.

Accurate band gaps of extended systems via efficient vertex corrections in G W

Wei Chen, Alfredo Pasquarello, A. Pasquarello, 2015 .

Title Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen : Occurrence of O 4 molecular units

A. Pasquarello, T. Oda, 2017 .