Publications

2019

Z. Guo; F. Ambrosio; A. Pasquarello : Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina; Physical Review Applied. 2019-02-15. DOI : 10.1103/PhysRevApplied.11.024040.
P. Oberholzer; E. Tervoort; A. Bouzid; A. Pasquarello; D. Kundu : 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.
Z. Guo : Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces. Lausanne, EPFL, 2019. DOI : 10.5075/epfl-thesis-9142.

2018

F. Ambrosio; A. Pasquarello : Reactivity and energy level of a localized hole in liquid water; Physical Chemistry Chemical Physics. 2018-12-28. DOI : 10.1039/c8cp03682a.
J. Wiktor; I. Reshetnyak; M. Strach; M. Scarongella; R. Buonsanti et al. : Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7; Journal Of Physical Chemistry Letters. 2018-10-04. DOI : 10.1021/acs.jpclett.8b02323.
J. Wiktor; F. Ambrosio; A. Pasquarello : Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation; Journal Of Materials Chemistry A. 2018-09-21. DOI : 10.1039/c8ta06466k.
P. Gono; J. Wiktor; F. Ambrosio; A. Pasquarello : Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction; ACS CATALYSIS. 2018. DOI : 10.1021/acscatal.8b01120.
J. Wiktor; F. Ambrosio; A. Pasquarello : Role of Polarons in Water Splitting: The Case of BiVO4; ACS ENERGY LETTERS. 2018. DOI : 10.1021/acsenergylett.8b00938.
F. Ambrosio; J. Wiktor; A. Pasquarello : 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.
F. Ambrosio; J. Wiktor; A. Pasquarello : 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.
D. Whittaker; L. Giacomazzi; D. Adroja; S. Bennington; A. Pasquarello et al. : Partial vibrational density of states for amorphous solids from inelastic neutron scattering; PHYSICAL REVIEW B. 2018. DOI : 10.1103/PhysRevB.98.064205.
F. Ambrosio; J. Wiktor; F. De Angelis; A. Pasquarello : Origin of low electron-hole recombination rate in metal halide perovskites; ENERGY AND ENVIRONMENTAL SCIENCE. 2018. DOI : 10.1039/c7ee01981e.
D. Kundu; P. Oberholzer; C. Glaros; A. Bouzid; E. Tervoort et al. : 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.
G. Miceli; W. Chen; I. Reshetnyak; A. Pasquarello : Nonempirical hybrid functionals for band gaps and polaronic distortions in solids; PHYSICAL REVIEW B. 2018. DOI : 10.1103/PhysRevB.97.121112.
W. Chen; G. Miceli; G. Rignanese; A. Pasquarello : Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators; PHYSICAL REVIEW MATERIALS. 2018. DOI : 10.1103/PhysRevMaterials.2.073803.
Z. Guo; F. Ambrosio; A. Pasquarello : Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes; JOURNAL OF MATERIALS CHEMISTRY A. 2018. DOI : 10.1039/c8ta02179a.
W. Chen; A. Pasquarello : 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.
A. Bouzid; A. Pasquarello : 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.
Z. Guo; F. Ambrosio; W. Chen; P. Gono; A. Pasquarello : Alignment of Redox Levels at Semiconductor-Water Interfaces; CHEMISTRY OF MATERIALS. 2018. DOI : 10.1021/acs.chemmater.7b02619.
F. Ambrosio; Z. Guo; A. Pasquarello : Absolute Energy Levels of Liquid Water; JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. DOI : 10.1021/acs.jpclett.8b00891.

2017

J. Wiktor; F. Ambrosio; A. Pasquarello : Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water; Journal Of Chemical Physics. 2017. DOI : 10.1063/1.5006146.
J. Wiktor; I. Reshetnyak; F. Ambrosio; A. Pasquarello : Comprehensive modeling of the band gap and absorption spectrum of BiVO4; Physical Review Materials. 2017. DOI : 10.1103/PhysRevMaterials.1.022401.
J. Wiktor; U. Rothlisberger; A. Pasquarello : Predictive Determination of Band Gaps of Inorganic Halide Perovskites; The Journal of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b02648.
G. Miceli; A. Pasquarello : Migration of Mg and other interstitial metal dopants in GaN; Physica Status Solidi-Rapid Research Letters. 2017. DOI : 10.1002/pssr.201700081.
W. Chen; A. Pasquarello : Accuracy of GW for calculating defect energy levels in solids; Physical Review B. 2017. DOI : 10.1103/PhysRevB.96.020101.
A. Bouzid; A. Pasquarello : 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.
J. Wiktor; F. Bruneval; A. Pasquarello : Partial Molar Volumes of Aqua Ions from First Principles; Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.7b00474.
A. Bouzid; A. Pasquarello : Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics; Journal Of Chemical Theory And Computation. 2017. DOI : 10.1021/acs.jctc.6b01232.
F. Ambrosio; G. Miceli; A. Pasquarello : Electronic Levels of Excess Electrons in Liquid Water; Journal Of Physical Chemistry Letters. 2017. DOI : 10.1021/acs.jpclett.7b00699.
R. Meli; G. Miceli; A. Pasquarello : Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity; Applied Physics Letters. 2017. DOI : 10.1063/1.4975934.
D. Colleoni; G. Pourtois; A. Pasquarello : Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces; Applied Physics Letters. 2017. DOI : 10.1063/1.4977980.
F. Evangelisti; M. Stiefel; O. Guseva; R. P. Nia; R. Hauert et al. : Electronic and structural characterization of barrier-type amorphous aluminium oxide; Electrochimica Acta. 2017. DOI : 10.1016/j.electacta.2016.12.090.

2016

J. Wiktor; A. Pasquarello : Absolute deformation potentials of two-dimensional materials; Physical Review B. 2016. DOI : 10.1103/PhysRevB.94.245411.
W. Chen; F. Ambrosio; G. Miceli; A. Pasquarello : Ab initio Electronic Structure of Liquid Water; Physical Review Letters. 2016. DOI : 10.1103/PhysRevLett.117.186401.
G. Miceli; J. Hutter; A. Pasquarello : 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.
F. Ambrosio; G. Miceli; A. Pasquarello : Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study; Journal Of Physical Chemistry B. 2016. DOI : 10.1021/acs.jpcb.6b03876.
Z. Guo; F. Ambrosio; A. Pasquarello : Oxygen defects in amorphous Al2O3: A hybrid functional study; Applied Physics Letters. 2016. DOI : 10.1063/1.4961125.
G. Miceli; A. Pasquarello : Self-compensation due to point defects in Mg-doped GaN; Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.165207.
D. Colleoni; A. Pasquarello : Oxygen defects in GaAs: A hybrid functional study; Physical Review B. 2016. DOI : 10.1103/PhysRevB.93.125208.

2015

D. Colleoni; G. Miceli; A. Pasquarello : Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study; Applied Physics Letters. 2015. DOI : 10.1063/1.49362401.
D. Colleoni : 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.
D. Colleoni; G. Miceli; A. Pasquarello : Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study; Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.125304.
D. Colleoni; G. Miceli; A. Pasquarello : 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.
G. Miceli; A. Pasquarello : Energetics of native point defects in GaN: A density-functional study; Microelectronic Engineering. 2015. DOI : 10.1016/j.mee.2015.04.015.
D. Colleoni; A. Pasquarello : Interfacial Ga-As suboxide: Structural and electronic properties; Applied Physics Letters. 2015. DOI : 10.1063/1.4927311.
W. Chen; A. Pasquarello : Accurate band gaps of extended systems via efficient vertex corrections in GW; Physical Review B. 2015. DOI : 10.1103/PhysRevB.92.041115.
G. Miceli; S. de Gironcoli; A. Pasquarello : Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions; Journal Of Chemical Physics. 2015. DOI : 10.1063/1.4905333.
W. Chen; A. Pasquarello : 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.

2014

W. Chen; A. Pasquarello : Band-edge positions in GW: Effects of starting point and self-consistency; Physical Review B. 2014. DOI : 10.1103/PhysRevB.90.165133.
D. Colleoni; G. Miceli; A. Pasquarello : Origin of Fermi-level pinning at GaAs surfaces and interfaces; Journal Of Physics-Condensed Matter. 2014. DOI : 10.1088/0953-8984/26/49/492202.
J. F. Binder; A. Pasquarello : 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.
A. Vidmer; G. Sclauzero; A. Pasquarello : Infrared spectra of jennite and tobermorite from first-principles; Cement And Concrete Research. 2014. DOI : 10.1016/j.cemconres.2014.03.004.
K. Steiner; W. Chen; A. Pasquarello : 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.
G. Sclauzero; A. Pasquarello : 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.
G. Miceli; A. Pasquarello : 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.
D. Colleoni; A. Pasquarello : The O-As defect in GaAs: A hybrid density functional study; Applied Surface Science. 2014. DOI : 10.1016/j.apsusc.2013.09.063.

2013

G. Sclauzero; A. Pasquarello : First-principles study of H adsorption on graphene/SiC(0001); Physica Status Solidi B-Basic Solid State Physics. 2013. DOI : 10.1002/pssb.201300084.
D. Colleoni; A. Pasquarello : Assignment of Fermi-level pinning and optical transitions to the (As-Ga)(2)-O-As center in oxygen-doped GaAs; Applied Physics Letters. 2013. DOI : 10.1063/1.4824309.
G. Miceli; A. Pasquarello : Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals; Applied Physics Letters. 2013. DOI : 10.1063/1.4816661.
G. Miceli; A. Pasquarello : Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study; Microelectronic Engineering. 2013. DOI : 10.1016/j.mee.2013.03.053.
D. Colleoni; A. Pasquarello : Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study; Microelectronic Engineering. 2013. DOI : 10.1016/j.mee.2013.03.068.
W. Chen; A. Pasquarello : Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory; Physical Review B. 2013. DOI : 10.1103/PhysRevB.88.115104.
G. Miceli; A. Pasquarello : First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces; Applied Physics Letters. 2013. DOI : 10.1063/1.4807730.
H.-P. Komsa; A. Pasquarello : Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces; Physical Review Letters. 2013. DOI : 10.1103/PhysRevLett.110.095505.

2012

W. Chen; A. Pasquarello : Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory; Physical Review B. 2012. DOI : 10.1103/PhysRevB.86.035134.
H.-P. Komsa; T. T. Rantala; A. Pasquarello : Finite-size supercell correction schemes for charged defect calculations; Physical Review B. 2012. DOI : 10.1103/PhysRevB.86.045112.
H.-P. Komsa; T. Rantala; A. Pasquarello : Comparison between various finite-size supercell correction schemes for charged defect calculations. 2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 3063-3067. DOI : 10.1016/j.physb.2011.08.028.
J. F. Binder; P. Broqvist; A. Pasquarello : Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces. 2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 2939-2942. DOI : 10.1016/j.physb.2011.08.075.
P. Broqvist; J. F. Binder; A. Pasquarello : First principles study of electronic and structural properties of the Ge/GeO2 interface. 2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 2926-2931. DOI : 10.1016/j.physb.2011.08.037.
H.-P. Komsa; A. Pasquarello : Intrinsic defects in GaAs and In GaAs through hybrid functional calculations. 2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 2833-2837. DOI : 10.1016/j.physb.2011.08.030.
J. F. Binder; P. Broqvist; H.-P. Komsa; A. Pasquarello : Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals; Physical Review B. 2012. DOI : 10.1103/PhysRevB.85.245305.
G. Sclauzero; A. Pasquarello : Low-strain interface models for epitaxial graphene on SiC(0001); Diamond And Related Materials. 2012. DOI : 10.1016/j.diamond.2011.11.001.
J. F. Binder : Electronic and Structural Properties of the Ge/GeO2 Interface through Hybrid Functionals. Lausanne, EPFL, 2012. DOI : 10.5075/epfl-thesis-5363.
G. Sclauzero; A. Pasquarello : Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation; Physical Review B. 2012. DOI : 10.1103/PhysRevB.85.161405.
H.-P. Komsa; A. Pasquarello : Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals; Journal Of Physics-Condensed Matter. 2012. DOI : 10.1088/0953-8984/24/4/045801.

2011

F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello : Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals; Physical Review B. 2011. DOI : 10.1103/PhysRevB.84.235320.
J. F. Binder; P. Broqvist; A. Pasquarello : Electron density of states at Ge/oxide interfaces due to GeOx formation. 2011. EMRS 2010 Spring Meeting on Post-Si-CMOS Electronic Devices - The Role of Ge and III-V Materials, Strasbourg, FRANCE, Jun 07-11, 2010. p. 391-394. DOI : 10.1016/j.mee.2010.09.006.
A. Alkauskas; P. Broqvist; A. Pasquarello : Defect levels through hybrid density functionals: Insights and applications; Physica Status Solidi B-Basic Solid State Physics. 2011. DOI : 10.1002/pssb.201046195.
P. Broqvist; J. F. Binder; A. Pasquarello : Band offsets at the Ge/GeO2 interface through hybrid density functionals (vol 94, 141911, 2009); Applied Physics Letters. 2011. DOI : 10.1063/1.3571449.
M. Kibalchenko; J. R. Yates; C. Massobrio; A. Pasquarello : Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts; Journal of Physical Chemistry C. 2011. DOI : 10.1021/jp201345e.
F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello : Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals; Physical Review B. 2011. DOI : 10.1103/PhysRevB.83.195319.
L. Giacomazzi; C. Massobrio; A. Pasquarello : Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional; Journal of Physics-Condensed Matter. 2011. DOI : 10.1088/0953-8984/23/29/295401.
G. Sclauzero; A. Pasquarello : Stability and charge transfer at the interface between SiC(0001) and epitaxial graphene. 2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1478-1481. DOI : 10.1016/j.mee.2011.03.138.
P. Broqvist; J. F. Binder; A. Pasquarello : Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns. 2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1467-1470. DOI : 10.1016/j.mee.2011.03.047.
H.-P. Komsa; A. Pasquarello : Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals. 2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1436-1439. DOI : 10.1016/j.mee.2011.03.081.
J. F. Binder; P. Broqvist; A. Pasquarello : Charge trapping in substoichiometric germanium oxide. 2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1428-1431. DOI : 10.1016/j.mee.2011.03.133.
H.-P. Komsa; A. Pasquarello : Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs; Physical Review B. 2011. DOI : 10.1103/PhysRevB.84.075207.
A. Alkauskas; A. Pasquarello : Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case; Physical Review B. 2011. DOI : 10.1103/PhysRevB.84.125206.
Advanced Calculations for Defects in Materials ; Wiley, Weinheim.

2010

P. Broqvist; A. Alkauskas; A. Pasquarello : A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces. 2010. 12th International Conference on Formation of Semiconductor Interfaces - From Semiconductor to Nanoscience and Applications with Biology, Weimar, GERMANY, Jul 05-10, 2009. p. 270-276. DOI : 10.1002/pssa.200982444.
P. Dahinden; P. Broqvist; A. Pasquarello : Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study; Physical Review B. 2010. DOI : 10.1103/PhysRevB.81.085331.
M. Kibalchenko; J. R. Yates; A. Pasquarello : First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2; Journal Of Physics-Condensed Matter. 2010. DOI : 10.1088/0953-8984/22/14/145501.
H.-P. Komsa; P. Broqvist; A. Pasquarello : Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term; Physical Review B. 2010. DOI : 10.1103/PhysRevB.81.205118.
O. V. Yazyev; A. Pasquarello : Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates; Physical Review B. 2010. DOI : 10.1103/PhysRevB.82.045407.
M. Kibalchenko; J. R. Yates; C. Massobrio; A. Pasquarello : Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals; Physical Review B. 2010. DOI : 10.1103/PhysRevB.82.020202.
J. F. Binder; P. Broqvist; A. Pasquarello : Electron trapping in substoichiometric germanium oxide; Applied Physics Letters. 2010. DOI : 10.1063/1.3486175.
H.-P. Komsa; A. Pasquarello : Dangling bond charge transition levels in AlAs, GaAs, and InAs; Applied Physics Letters. 2010. DOI : 10.1063/1.3515422.
P. Broqvist; J. F. Binder; A. Pasquarello : Formation of substoichiometric GeOx at the Ge-HfO2 interface; Applied Physics Letters. 2010. DOI : 10.1063/1.3518491.

2009

P. Broqvist; A. Alkauskas; J. Godet; A. Pasquarello : First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si-SiO2-HfO2 stack; Journal Of Applied Physics. 2009. DOI : 10.1063/1.3134523.
A. Carvalho; A. Alkauskas; A. Pasquarello; A. K. Tagantsev; N. Setter : A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion; Physical Review B. 2009. DOI : 10.1103/PhysRevB.80.195205.
L. Giacomazzi; A. Pasquarello : Medium range structure of tetrahedrally-bonded glasses through the first principles investigation of Raman spectra.. 2009. ICCMSE : Seventh International Conference of Computational Methods in Sciences and Engineering, Greece, September 29th - October 4th, 2009.
A. Carvalho; A. Alkauskas; A. Pasquarello; A. Tagantsev; N. Setter : Li-related defects in ZnO : hybrid functional calculations; Physica B: Condensed Matter. 2009. DOI : 10.1016/j.physb.2009.08.165.
P. Broqvist; A. Alkauskas; A. Pasquarello : Defect levels of the Ge dangling bond defect. 2009. ICPS.
O. Yazyev; A. Pasquarello : Metal catalyst in CVD growth of carbon nanotubes: role of chemical composition. 2009. ICPS.
F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello : Energy levels of candidate defects at SiC/SiO$_2$ interfaces. 2009. ICPS.
A. Alkauskas; P. Broqvist; A. Pasquarello : Alignment of defect energy levels at the Si-SIO2 interface from hybrid density functional calculations. 2009. ICPS.
O. V. Yazyev; A. Pasquarello : Magnetoresistive junctions based on epitaxial graphene and hexagonal boron nitride; Physical Review B. 2009. DOI : 10.1103/PhysRevB.80.035408.
Z. Sljivancanin; H. Brune; A. Pasquarello : Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations; Physical Review B. 2009. DOI : 10.1103/PhysRevB.80.075407.
C. Massobrio; M. Celino; P. S. Salmon; R. A. Martin; M. Micoulaut et al. : Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4; Physical Review B. 2009. DOI : 10.1103/PhysRevB.79.174201.
P. Giannozzi; S. Baroni; N. Bonini; M. Calandra; R. Car et al. : QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials; Journal of Physics-Condensed Matter. 2009. DOI : 10.1088/0953-8984/21/39/395502.
L. Giacomazzi; P. Umari; A. Pasquarello : Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra; Physical Review B. 2009. DOI : 10.1103/PhysRevB.79.064202.
P. Broqvist; J. F. Binder; A. Pasquarello : Atomistic model structure of the Ge(100)-GeO2 interface; Microelectronic Engineering. 2009. DOI : 10.1016/j.mee.2009.03.087.
P. Broqvist; J. F. Binder; A. Pasquarello : Band offsets at the Ge/GeO2 interface through hybrid density functionals; Applied Physics Letters. 2009. DOI : 10.1063/1.3116612.
P. Broqvist; A. Alkauskas; A. Pasquarello : Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels; Physical Review B. 2009. DOI : 10.1103/PhysRevB.80.085114.
J. F. Binder; P. Broqvist; A. Pasquarello : First principles study of substoichiometric germanium oxides; Microelectronic Engineering. 2009. DOI : 10.1016/j.mee.2009.03.101.

2008

O. V. Yazyev; A. Pasquarello : Carbon diffusion in CVD growth of carbon nanotubes on metal nanoparticles; Physica Status Solidi B-Basic Solid State Physics. 2008. DOI : 10.1002/pssb.200879573.
O. V. Yazyev; A. Pasquarello : Effect of metal elements in catalytic growth of carbon nanotubes; Physical Review Letters. 2008. DOI : 10.1103/PhysRevLett.100.156102.
R. Shaltaf; G. M. Rignanese; X. Gonze; F. Giustino; A. Pasquarello : Band offsets at the Si/SiO2 interface from many-body perturbation theory; Physical Review Letters. 2008. DOI : 10.1103/PhysRevLett.100.186401.
C. Massobrio; A. Pasquarello : Short and intermediate range order in amorphous GeSe2; Physical Review B. 2008. DOI : 10.1103/PhysRevB.77.144207.
F. Giustino; A. Pasquarello : First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface; Physical Review B. 2008. DOI : 10.1103/PhysRevB.78.075307.
F. Devynck; A. Pasquarello : Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation; Surface Science. 2008. DOI : 10.1016/j.susc.2008.07.036.
P. Broqvist; A. Alkauskas; A. Pasquarello : Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces; Materials Science in Semiconductor Processing. 2008. DOI : 10.1016/j.mssp.2008.10.010.
P. Broqvist; A. Alkauskas; A. Pasquarello : Defect levels of dangling bonds in silicon and germanium through hybrid functionals; Physical Review B. 2008. DOI : 10.1103/PhysRevB.78.075203.
P. Broqvist; A. Alkauskas; A. Pasquarello : Band alignments and defect levels in Si-HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning; Applied Physics Letters. 2008. DOI : 10.1063/1.2907704.
A. Alkauskas; P. Broqvist; A. Pasquarello : Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations; Physical Review B. 2008. DOI : 10.1103/PhysRevB.78.161305.
A. Alkauskas; P. Broqvist; A. Pasquarello : Defect energy levels in density functional calculations: Alignment and band gap problem; Physical Review Letters. 2008. DOI : 10.1103/PhysRevLett.101.046405.
A. Alkauskas; P. Broqvist; F. Devynck; A. Pasquarello : Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations; Physical Review Letters. 2008. DOI : 10.1103/PhysRevLett.101.106802.
F. Devynck : First-principles study of defects at the SiC/SiO2 interface through hybrid functionals. Lausanne, EPFL, 2008. DOI : 10.5075/epfl-thesis-4100.

2007

P. Broqvist; A. Pasquarello : Structural and electronic properties of oxygen vacancies in monoclinic HfO2. 2007. Characterization of oxide/semiconductor interfaces for CMOS technologies, San Francisco, California, April 9-13, 2007. p. 0996-H01-08.
A. Alkauskas; A. Pasquarello : Modeling of atomic-scale processes during silicon oxidation: charge state of the O2 molecule. 2007. Characterization of oxide/semiconductor interfaces for CMOS technologies, San Francisco, California, April 9-13, 2007. p. 0996-H01-01.
O. V. Yazyev; A. Pasquarello : Core-level photoelectron spectroscopy probing local strain at silicon surfaces and interfaces; Physics of Semiconductors, Pts a and B. 2007.
P. Umari; A. Pasquarello : Hyper-Raman spectrum of vitreous silica from first principles; Physical Review Letters. 2007. DOI : 10.1103/PhysRevLett.98.176402.
C. Massobrio; A. Pasquarello : Structural properties of amorphous GeSe2; Journal of Physics-Condensed Matter. 2007. DOI : 10.1088/0953-8984/19/41/415111.
C. Massobrio; A. Pasquarello : Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems; Physical Review B. 2007. DOI : 10.1103/PhysRevB.75.014206.
J. Godet; A. Pasquarello : Protons at the Si-SiO2 interface: a first principle investigation; Microelectronic Engineering. 2007. DOI : 10.1016/j.mee.2007.04.122.
J. Godet; A. Pasquarello : Proton diffusion in amorphous SiO2 and hafnium silicate by Ab Initio molecular dynamics; Physics of Semiconductors, Pts A and B. 2007.
J. Godet; F. Giustino; A. Pasquarello : Proton-induced fixed positive charge at the Si(100)-SiO2 interface; Physical Review Letters. 2007. DOI : 10.1103/PhysRevLett.99.126102.
J. Godet; P. Broqvist; A. Pasquarello : Hydrogen in Si(100)-SiO2-HfO2 gate stacks: Relevant charge states and their location; Applied Physics Letters. 2007. DOI : 10.1063/1.2828027.
L. Giacomazzi; A. Pasquarello : Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles; Journal of Physics-Condensed Matter. 2007. DOI : 10.1088/0953-8984/19/41/415112.
L. Giacomazzi; C. Massobrio; A. Pasquarello : First-principles investigation of the structural and vibrational properties of vitreous GeSe2; Physical Review B. 2007. DOI : 10.1103/PhysRevB.75.174207.
F. Devynck; Z. Sljivancanin; A. Pasquarello : Electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface: A first-principles investigation; Applied Physics Letters. 2007. DOI : 10.1063/1.2769949.
F. Devynck; A. Pasquarello : Semiconductor defects at the 4H-SiC(0001)/SiO2 interface; Physica B-Condensed Matter. 2007. DOI : 10.1016/j.physb.2007.09.020.
F. Devynck; F. Giustino; A. Pasquarello : Atomistic model of the 4H(0001)SiC-SiO2 interface: structural and electronic properties; Physics of Semiconductors, Pts A and B. 2007.
F. Devynck; F. Giustino; P. Broqvist; A. Pasquarello : Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations; Physical Review B. 2007. DOI : 10.1103/PhysRevB.76.075351.
N. Capron; P. Broqvist; A. Pasquarello : Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation; Applied Physics Letters. 2007. DOI : 10.1063/1.2807282.
P. Broqvist; A. Pasquarello : Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation; Applied Physics Letters. 2007. DOI : 10.1063/1.2643300.
P. Broqvist; A. Pasquarello : Amorphous hafnium silicates: structural, electronic and dielectric properties; Microelectronic Engineering. 2007. DOI : 10.1016/j.mee.2007.04.013.
P. Broqvist; A. Pasquarello : First principles investigation of defects at interfaces between silicon and amorphous high-kappa oxides; Microelectronic Engineering. 2007. DOI : 10.1016/j.mee.2007.04.075.
A. Alkauskas; A. Pasquarello : Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz; Physica B-Condensed Matter. 2007. DOI : 10.1016/j.physb.2007.09.048.
A. Alkauskas; A. Pasquarello : Alignment of hydrogen-related defect levels at the Si-SiO2 interface; Physica B-Condensed Matter. 2007. DOI : 10.1016/j.physb.2007.09.018.
L. Giacomazzi : First principles vibrational spectra of tetrahedrally-bonded glasses. Lausanne, EPFL, 2007. DOI : 10.5075/epfl-thesis-3738.

2006

O. V. Yazyev; A. Pasquarello : Origin of fine structure in Si 2p photoelectron spectra at silicon surfaces and interfaces; Physical Review Letters. 2006. DOI : 10.1103/PhysRevLett.96.157601.
P. Umari; A. Pasquarello : Comment on "fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra" - Umari and Pasquarello reply; Physical Review Letters. 2006. DOI : 10.1103/PhysRevLett.96.199702.
J. Godet; A. Pasquarello : Proton diffusion mechanism in amorphous SiO2; Physical Review Letters. 2006. DOI : 10.1103/PhysRevLett.97.155901.
F. Giustino; A. Pasquarello : Mixed Wannier-Bloch functions for electrons and phonons in periodic systems; Physical Review Letters. 2006. DOI : 10.1103/PhysRevLett.96.216403.
F. Giustino; A. Pasquarello : Dielectric and infrared properties of ultrathin SiO2 layers on Si(100); Defects in High-k Gate Dielectric Stacks: Nano-Electronic Semiconductor Devices. 2006. DOI : 10.1007/1-4020-4367-8_31.
L. Giacomazzi; P. Umari; A. Pasquarello : Vibrational spectra of vitreous germania from first-principles; Physical Review B. 2006. DOI : 10.1103/PhysRevB.74.155208.
P. Broqvist; A. Pasquarello : Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments; Applied Physics Letters. 2006. DOI : 10.1063/1.2424441.
A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman : Ion scattering simulations of the Si(100)-SiO2 interface; Physical Review B. 2006. DOI : 10.1103/PhysRevB.74.075316.

2005

P. Umari; A. Pasquarello : Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra; Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.137401.
P. Umari; A. Pasquarello : Infrared and Raman spectra of disordered materials from first principles; Diamond and Related Materials. 2005. DOI : 10.1016/j.diamond.2004.12.007.
P. Umari; A. Pasquarello : Density functional theory with finite electric field; International Journal of Quantum Chemistry. 2005. DOI : 10.1002/qua.20324.
A. Stirling; A. Pasquarello : Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si-SiO2 interfaces; Journal of Physics-Condensed Matter. 2005. DOI : 10.1088/0953-8984/17/21/006.
A. Stirling; A. Pasquarello : An electronegativity-induced spin repulsion effect; Journal of Physical Chemistry A. 2005. DOI : 10.1021/jp053335h.
Z. Sljivancanin; A. Pasquarello : Supported nanoclusters: Preadsorbates tuning catalytic activity; Physical Review B. 2005. DOI : 10.1103/PhysRevB.71.081403.
S. Scandolo; P. Giannozzi; C. Cavazzoni; S. de Gironcoli; A. Pasquarello et al. : First-principles codes for computational crystallography in the Quantum-ESPRESSO package; Zeitschrift Fur Kristallographie. 2005. DOI : 10.1524/zkri.220.5.574.65062.
G. M. Rignanese; X. Rocquefelte; X. Gonze; A. Pasquarello : Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation; International Journal of Quantum Chemistry. 2005. DOI : 10.1002/qua.20339.
G. M. Rignanese; X. Rocquefelte; X. Gonze; A. Pasquarello : Erratum: Titanium oxides and silicates as high-K-kappa dielectrics: A first principles investigation (vol 101, pg 793, 2005); International Journal of Quantum Chemistry. 2005. DOI : 10.1002/qua.20643.
G. M. Rignanese; A. Pasquarello : Modelling of dielectric constants of amorphous Zr silicates; Journal of Physics-Condensed Matter. 2005. DOI : 10.1088/0953-8984/17/21/005.
A. Pasquarello; A. M. Stoneham : Atomically controlled interfaces for future nanoelectronics; Journal of Physics-Condensed Matter. 2005. DOI : 10.1088/0953-8984/17/21/N01.
J. Godet; A. Pasquarello : Ab initio study of charged states of H in amorphous SiO2; Microelectronic Engineering. 2005. DOI : 10.1016/j.mee.2005.04.082.
F. Giustino; A. Pasquarello : Infrared spectra at surfaces and interfaces from first principles: Evolution of the spectra across the Si(100)-SiO2 interface; Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.187402.
F. Giustino; A. Pasquarello : Theory of atomic-scale dielectric permittivity at insulator interfaces; Physical Review B. 2005. DOI : 10.1103/PhysRevB.71.144104.
F. Giustino; A. Pasquarello : Infrared properties of ultrathin oxides on Si(100); Microelectronic Engineering. 2005. DOI : 10.1016/j.mee.2005.04.025.
F. Giustino; A. Pasquarello : Electronic and dielectric properties of a suboxide interlayer at the silicon-oxide interface in MOS devices; Surface Science. 2005. DOI : 10.1016/j.susc.2005.05.012.
F. Giustino; A. Bongiorno; A. Pasquarello : Atomistic models of the Si(100)-SiO2 interface: structural, electronic and dielectric properties; Journal of Physics-Condensed Matter. 2005. DOI : 10.1088/0953-8984/17/21/003.
F. Giustino; A. Bongiorno; A. Pasquarello : Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon; Applied Physics Letters. 2005. DOI : 10.1063/1.1923185.
F. Giustino; A. Bongiorno; A. Pasquarello : Atomic-scale modelling of the Si(100)-SiO2 interface; Physics of Semiconductors, Pts a and B. 2005.
L. Giacomazzi; P. Umari; A. Pasquarello : Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra; Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.95.075505.
V. Dubois; A. Pasquarello : Ab initio molecular dynamics of liquid hydrogen chloride; Journal of Chemical Physics. 2005. DOI : 10.1063/1.1869972.
F. Devynck; F. Giustino; A. Pasquarello : Abrupt model interface for the 4H(1000)SiC-SiO2 interface; Microelectronic Engineering. 2005. DOI : 10.1016/j.mee.2005.04.021.
A. Bongiorno; A. Pasquarello : Atomic-scale modelling of kinetic processes occurring during silicon oxidation; Journal of Physics-Condensed Matter. 2005. DOI : 10.1088/0953-8984/17/21/002.
A. Bongiorno; A. Pasquarello : Comment on "Structural analysis of the SiO2/Si(100) interface by means of photoelectron diffraction"; Physical Review Letters. 2005. DOI : 10.1103/PhysRevLett.94.189601.
A. Bongiorno; A. Pasquarello : O-2 oxidation reaction at the Si(100)-SiO2 interface: A first-principles investigation; Journal of Materials Science. 2005. DOI : 10.1007/s10853-005-2663-7.
F. Giustino : Infrared properties of the Si-SiO2 interface from first principles. Lausanne, EPFL, 2005. DOI : 10.5075/epfl-thesis-3259.

2004

P. Umari; A. Pasquarello : Finite electric field in density functional calculations with periodic boundary conditions; Computational Materials Science. 2004. DOI : 10.1016/j.commatsci.2004.01.018.
P. Umari; X. Gonze; A. Pasquarello : Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme; Physical Review B. 2004. DOI : 10.1103/PhysRevB.69.235102.
Z. Sljivancanin; A. Pasquarello : Nitrogen adsorption on a supported iron nanocluster; Vacuum. 2004. DOI : 10.1016/j.vacuum.2003.12.117.
G. M. Rignanese; X. Gonze; A. Pasquarello : Ab initio calculations of the structural, electronic and dynamical properties of high-kappa dielectrics; High-K Gate Dielectrics. 2004.
G. M. Rignanese; X. Gonze; G. C. Jun; K. J. Cho; A. Pasquarello : First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium (vol B 69, art no 184301, 2004); Physical Review B. 2004.
G. M. Rignanese; X. Gonze; G. Jun; K. J. Cho; A. Pasquarello : First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium; Physical Review B. 2004. DOI : 10.1103/PhysRevB.69.184301.
T. Oda; A. Pasquarello : Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study; Physical Review B. 2004. DOI : 10.1103/PhysRevB.70.134402.
C. Massobrio; M. Celino; A. Pasquarello : Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO2, SiSe2, and GeSe2; Physical Review B. 2004. DOI : 10.1103/PhysRevB.70.174202.
F. Giustino; P. Umari; A. Pasquarello : Dielectric effect of a thin SiO2 interlayer at the interface between silicon and high-k oxides; Microelectronic Engineering. 2004. DOI : 10.1016/j.mee.2004.01.011.
F. Giustino; A. Pasquarello : Atomic-scale investigation of the dielectric screening at the interface between silicon and its oxide; Fundamentals of Novel Oxide/Semiconductor Interfaces. 2004.
F. Giustino; A. Bongiorno; A. Pasquarello : Electronic structure at realistic Si(100)-SiO2 interfaces; Japanese Journal of Applied Physics Part 1-Regular Papers Brief Communications & Review Papers. 2004.
V. Dubois; P. Umari; A. Pasquarello : Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl; Chemical Physics Letters. 2004. DOI : 10.1016/j.cplett.2004.04.021.
V. M. Burlakov; G. A. D. Briggs; A. P. Sutton; A. Bongiorno; A. Pasquarello : Modeling phase separation in nonstoichiometric silica; Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.93.135501.
A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman : Silicon crystal distortions at the Si(100)-SiO2 interface from analysis of ion-scattering; Microelectronic Engineering. 2004. DOI : 10.1016/j.mee.2003.12.036.
A. Bongiorno; A. Pasquarello : Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation; Physical Review Letters. 2004. DOI : 10.1103/PhysRevLett.93.086102.
A. Bongiorno; A. Pasquarello : Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation; Physical Review B. 2004. DOI : 10.1103/PhysRevB.70.195312.
A. Bongiorno; A. Pasquarello : Atomistic model structure of the Si(100)-SiO2 interface from a synthesis of experimental data; Applied Surface Science. 2004. DOI : 10.1016/j.apsusc.2004.05.020.

2003

A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman : New evidence for reconstruction at the Si(100)-SiO2 interface from analysis of ion scattering. 2003. Physics of Semiconductors 2002, Edinburgh, UK, 29 July-2 August, 2002. p. D6.
A. Bongiorno; A. Pasquarello : Atomic processes during silicon oxidation: Oxygen diffusion through the oxide layer. 2003. Physics of Semiconductors 2002, Edinburgh, UK, 29 July-2 August, 2002. p. N3.2.
P. Umari; A. Pasquarello : First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states; Journal of Physics-Condensed Matter. 2003. DOI : 10.1088/0953-8984/15/16/304.
P. Umari; A. Pasquarello : Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings; Physical Review B. 2003. DOI : 10.1103/PhysRevB.68.085114.
P. Umari; A. Pasquarello : Car-Parrinello molecular dynamics in a finite homogeneous electric field. 2003. p. 269-275.
P. Umari; X. Gonze; A. Pasquarello : Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum; Physical Review Letters. 2003. DOI : 10.1103/PhysRevLett.90.027401.
Z. Sljivancanin; A. Pasquarello : Supported Fe nanoclusters: Evolution of magnetic properties with cluster size; Physical Review Letters. 2003. DOI : 10.1103/PhysRevLett.90.247202.
A. Pasquarello; R. Resta : Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water; Physical Review B. 2003. DOI : 10.1103/PhysRevB.68.174302.
A. Pasquarello : Etude de propriétés structurales et dynamiques par dynamique moléculaire ab initio : Application aux verres et aux liquides vitreux; Journal De Physique IV. 2003. DOI : 10.1051/jp4:2002831.
T. Oda; A. Pasquarello : Structural and magnetic correlations in liquid oxygen: an ab initio molecular dynamics study; Journal of Physics-Condensed Matter. 2003. DOI : 10.1088/0953-8984/15/1/310.
C. Massobrio; A. Pasquarello : Absence of charge-charge correlations at intermediate-range distances in disordered network-forming materials; Physical Review B. 2003. DOI : 10.1103/PhysRevB.68.020201.
C. Massobrio; M. Celino; A. Pasquarello : Evidence of concentration fluctuations in disordered network-forming systems: the case of GeSe4 and SiSe2; Journal of Physics-Condensed Matter. 2003. DOI : 10.1088/0953-8984/15/16/303.
F. Giustino; P. Umari; A. Pasquarello : Dielectric discontinuity at interfaces in the atomic-scale limit: Permittivity of ultrathin oxide films on silicon; Physical Review Letters. 2003. DOI : 10.1103/PhysRevLett.91.267601.
A. Bongiorno; A. Pasquarello; M. S. Hybertsen; L. C. Feldman : Transition structure at the Si(100)-SiO2 interface; Physical Review Letters. 2003. DOI : 10.1103/PhysRevLett.90.186101.
A. Bongiorno; A. Pasquarello : Dependence of the O-2 diffusion rate on oxide thickness during silicon oxidation; Journal of Physics-Condensed Matter. 2003. DOI : 10.1088/0953-8984/15/16/305.
A. Bongiorno; A. Pasquarello : Atomistic structure of the Si(100)-SiO2 interface: A synthesis of experimental data; Applied Physics Letters. 2003. DOI : 10.1063/1.1604470.
A. Bongiorno : Simulation of atomistic processes during silicon oxidation. Lausanne, EPFL, 2003. DOI : 10.5075/epfl-thesis-2788.
P. Umari : Raman spectra of disordered oxides from first principles. Lausanne, EPFL, 2003. DOI : 10.5075/epfl-thesis-2774.

2002

P. Umari; A. Pasquarello : Ab initio molecular dynamics in a finite homogeneous electric field; Physical Review Letters. 2002. DOI : 10.1103/PhysRevLett.89.157602.
P. Umari; A. Pasquarello : Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures; Physica B-Condensed Matter. 2002. DOI : 10.1016/S0921-4526(02)00576-8.
A. Trave; P. Tangney; S. Scandolo; A. Pasquarello; R. Car : Pressure-induced structural changes in liquid SiO2 from ab initio simulations; Physical Review Letters. 2002. DOI : 10.1103/PhysRevLett.89.245504.
A. Stirling; A. Pasquarello : First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2; Physical Review B. 2002. DOI : 10.1103/PhysRevB.66.245201.
G. M. Rignanese; F. Detraux; X. Gonze; A. Bongiorno; A. Pasquarello : Dielectric constants of Zr silicates: A first-principles study; Physical Review Letters. 2002. DOI : 10.1103/PhysRevLett.89.117601.
A. Pasquarello; R. Resta : A generalization of the effective-charge concept: Dynamical multipoles in molecular solids and liquids. 2002. p. 198-207.
A. Palma; A. Pasquarello; R. Car : First-principles electronic structure study of Ti-PTCDA contacts; Physical Review B. 2002. DOI : 10.1103/PhysRevB.65.155314.
T. Oda; A. Pasquarello : Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units; Physical Review Letters. 2002. DOI : 10.1103/PhysRevLett.89.197204.
R. Haerle; E. Riedo; A. Pasquarello; A. Baldereschi : sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation; Physical Review B. 2002.
F. Giustino; A. Bongiorno; A. Pasquarello : Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces; Applied Physics Letters. 2002. DOI : 10.1063/1.1526172.
A. Bongiorno; A. Pasquarello : Oxygen diffusion through the disordered oxide network during silicon oxidation; Physical Review Letters. 2002. DOI : 10.1103/PhysRevLett.88.125901.
A. Bongiorno; A. Pasquarello : Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation; Solid-State Electronics. 2002. DOI : 10.1016/S0038-1101(02)00158-2.
A. Bongiorno; A. Pasquarello : Atomic structure at the Si(001)-SiO2 interface: from the interpretation of Si 2p core-level shifts to a model structure; Materials Science and Engineering B-Solid State Materials for Advanced Technology. 2002.

2001

G. Rignanese; A. Pasquarello : Interpretation of N 1s core-level shifts at nitrided Si(001)-SiO2 interfaces: A first-principles study. 2001. International workshop on device technology : Alternatives to SiO2 as Gate Dielectric for Future Si-Based Microelectronics, Porto Alegre, Brazil, September 3-5, 2001.
A. Bongiorno; A. Pasquarello : Oxygen species in amorphous SiO2: Relative energetics and concentration of equilibrium sites. 2001. International workshop on device technology : Alternatives to SiO2 as Gate Dielectric for Future Si-Based Microelectronics, Porto Alegre, Brazil, September 3-5, 2001.
P. Umari; A. Pasquarello; A. Dal Corso : Raman scattering intensities in alpha-quartz: A first-principles investigation; Physical Review B. 2001. DOI : 10.1103/PhysRevB.63.094305.
G. M. Rignanese; A. Pasquarello : Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study; Surface Science. 2001. DOI : 10.1016/S0039-6028(01)01343-7.
G. M. Rignanese; A. Pasquarello : Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts; Physical Review B. 2001. DOI : 10.1103/PhysRevB.63.075307.
G. M. Rignanese; X. Gonze; A. Pasquarello : First-principles study of structural, electronic, dynamical, and dielectric properties of zircon; Physical Review B. 2001. DOI : 10.1103/PhysRevB.63.104305.
G. M. Rignanese; F. Detraux; X. Gonze; A. Pasquarello : First-principles study of dynamical and dielectric properties of tetragonal zirconia; Physical Review B. 2001. DOI : 10.1103/PhysRevB.64.134301.
A. Pasquarello; I. Petri; P. S. Salmon; O. Parisel; R. Car et al. : First solvation shell of the Cu(II) aqua ion: Evidence for fivefold coordination; Science. 2001. DOI : 10.1126/science.291.5505.856.
A. Pasquarello; M. S. Hybertsen; R. Car : Atomic dynamics during silicon oxidation; Fundamental Aspects of Silicon Oxidation. 2001.
A. Pasquarello : First-principles simulation of vitreous systems; Current Opinion in Solid State & Materials Science. 2001. DOI : 10.1016/S1359-0286(02)00011-6.
C. Massobrio; A. Pasquarello; R. Car : Short- and intermediate-range structure of liquid GeSe2; Physical Review B. 2001. DOI : 10.1103/PhysRevB.64.144205.
C. Massobrio; A. Pasquarello : Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids?; Journal of Chemical Physics. 2001. DOI : 10.1063/1.1365108.
R. Haerle; A. Pasquarello; A. Baldereschi : First-principle study of C 1s core-level shifts in amorphous carbon; Computational Materials Science. 2001. DOI : 10.1016/S0927-0256(01)00167-7.
A. Bongiorno; A. Pasquarello : Oxygen species in SiO2: a first-principles investigation; Microelectronic Engineering. 2001. DOI : 10.1016/S0167-9317(01)00661-X.

2000

A. Stirling; A. Pasquarello; J. C. Charlier; R. Car : Dangling bond defects at Si-SiO2 interfaces: Atomic structure of the P-b1 center; Physical Review Letters. 2000. DOI : 10.1103/PhysRevLett.85.2773.
A. Stirling; A. Pasquarello; J. C. Charlier; R. Car : Atomic structure and hyperfine spectrum of Pb-type defects at Si-Sio(2) interfaces: An ab-initio investigation; Physics and Chemistry of Sio2 and the Si-Sio2 Interface - 4. 2000.
G. M. Rignanese; A. Pasquarello : First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure; Applied Physics Letters. 2000. DOI : 10.1063/1.125815.
K. Raghavachari; A. Pasquarello; J. Eng; M. S. Hybertsen : Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems; Applied Physics Letters. 2000. DOI : 10.1063/1.126805.
A. Pasquarello; M. S. Hybertsen : Model interface between silicon and disordered SiO2; Physics and Chemistry of Sio2 and the Si-Sio2 Interface - 4. 2000.
A. Pasquarello : Vibrational amplitudes in vitreous silica; Physical Review B. 2000. DOI : 10.1103/PhysRevB.61.3951.
A. Pasquarello : Formation energy of threefold coordinated oxygen in SiO2 systems; Applied Surface Science. 2000. DOI : 10.1016/S0169-4332(00)00467-0.
F. Mauri; A. Pasquarello; B. G. Pfrommer; Y. G. Yoon; S. G. Louie : Si-O-Si bond-angle distribution in vitreous silica from first-principles Si-29 NMR analysis; Physical Review B. 2000. DOI : 10.1103/PhysRevB.62.R4786.
C. Massobrio; F. H. M. van Roon; A. Pasquarello; S. W. De Leeuw : Breakdown of intermediate-range order in liquid GeSe2 at high temperatures; Journal of Physics-Condensed Matter. 2000. DOI : 10.1088/0953-8984/12/46/102.
C. Massobrio; A. Pasquarello; R. Car : Concentration fluctuations on intermediate range distances in liquid GeSe2: the critical role of ionicity; Computational Materials Science. 2000. DOI : 10.1016/S0927-0256(00)00007-0.
A. Bongiorno; A. Pasquarello : Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces; Physical Review B. 2000. DOI : 10.1103/PhysRevB.62.R16326.

1999

D. L. Price; A. Pasquarello : Number of independent partial structure factors for a disordered n-component system; Physical Review B. 1999. DOI : 10.1103/PhysRevB.59.5.
A. Pasquarello : Network transformation processes during oxidation of silicon; Microelectronic Engineering. 1999. DOI : 10.1016/S0167-9317(99)00345-7.
C. Massobrio; A. Pasquarello; R. Car : Intermediate range order and bonding character in disordered network-forming systems; Journal of the American Chemical Society. 1999. DOI : 10.1021/ja9808447.

1998

A. Pasquarello : Disordered SiO2 systems : a first-principles investigation; Présentation des travaux des trois lauréats. 1998.
J. Weber; L. Campana; A. Selloni; A. Pasquarello; I. Papai et al. : Investigation of the structural and acidic properties of bulk offretite using first principles molecular dynamics; Thermodynamic Modeling and Materials Data Engineering (Data and Knowledge in a Changing World); Springer, 1998. p. 129.
A. Pasquarello; J. Sarnthein; R. Car : Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments; Physical Review B. 1998. DOI : 10.1103/PhysRevB.57.14133.
A. Pasquarello; M. S. Hybertsen; G. M. Rignanese; R. Car : Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations; Fundamental Aspects of Ultrathin Dielectrics on Si-Based Devices. 1998.
A. Pasquarello; M. S. Hybertsen; R. Car : Interface structure between silicon and its oxide by first-principles molecular dynamics; Nature. 1998. DOI : 10.1038/23908.
A. Pasquarello; R. Car : Identification of Raman defect lines as signatures of ring structures in vitreous silica; Physical Review Letters. 1998. DOI : 10.1103/PhysRevLett.80.5145.
A. Pasquarello : Interpretation of the vibrational spectra of vitreous silica; Proceedings of the Vii Italian-Swiss Workshop Advances in Computational Materials Science Ii. 1998.
A. Palma; A. Pasquarello; G. Ciccotti; R. Car : Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics; Journal of Chemical Physics. 1998. DOI : 10.1063/1.476432.
T. Oda; A. Pasquarello; R. Car : Fully unconstrained approach to noncollinear magnetism: Application to small Fe clusters; Physical Review Letters. 1998. DOI : 10.1103/PhysRevLett.80.3622.
C. Massobrio; A. Pasquarello; A. Dal Corso : Structural and electronic properties of small Cu-n clusters using generalized-gradient approximations within density functional theory; Journal of Chemical Physics. 1998. DOI : 10.1063/1.477313.
C. Massobrio; A. Pasquarello; A. Dal Corso : A first principles study of small Cu-n clusters based on local-density and generalized-gradient approximations to density functional theory; Computational Materials Science. 1998. DOI : 10.1016/S0927-0256(97)00124-9.
C. Massobrio; A. Pasquarello; R. Car : Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances; Physical Review Letters. 1998. DOI : 10.1103/PhysRevLett.80.2342.
S. Jimenez; A. Pasquarello; R. Car; M. Chergui : Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal; Chemical Physics. 1998. DOI : 10.1016/S0301-0104(98)00154-2.
M. J. Haye; C. Massobrio; A. Pasquarello; A. De Vita; S. W. De Leeuw et al. : Structure of liquid GexSe1-x at the stiffness threshold composition; Physical Review B. 1998. DOI : 10.1103/PhysRevB.58.R14661.

1997

J. Sarnthein; A. Pasquarello; R. Car : Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2; Science. 1997. DOI : 10.1126/science.275.5308.1925.
G. M. Rignanese; A. Pasquarello; J. C. Charlier; X. Gonze; R. Car : Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure; Physical Review Letters. 1997. DOI : 10.1103/PhysRevLett.79.5174.
A. Pasquarello; R. Car : Dynamical charge tensors and infrared spectrum of amorphous SiO2; Physical Review Letters. 1997. DOI : 10.1103/PhysRevLett.79.1766.
A. DalCorso; A. Pasquarello; A. Baldereschi : Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials; Physical Review B. 1997. DOI : 10.1103/PhysRevB.56.R11369.
M. Boero; A. Pasquarello; J. Sarnthein; R. Car : Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2; Physical Review Letters. 1997. DOI : 10.1103/PhysRevLett.78.887.

1996

A. Pasquarello; M. S. Hybertsen; R. Car : Spherosiloxane H8Si8O12 clusters on Si(001): First-principles calculation of Si 2p core-level shifts; Physical Review B - Condensed Matter and Materials Physics. 1996.
A. Pasquarello; M. S. Hybertsen; R. Car : First-principles study of Si 2p core-level shifts at water and hydrogen covered Si(001)2x1 surfaces; Journal of Vacuum Science & Technology B. 1996. DOI : 10.1116/1.588837.
A. Pasquarello; M. S. Hybertsen; R. Car : Theory of Si 2p core-level shifts at the Si(001)-SiO2 interface; Physical Review B. 1996. DOI : 10.1103/PhysRevB.53.10942.
A. Pasquarello; M. S. Hybertsen; R. Car : Structurally relaxed models of the Si(001)-SiO2 interface; Applied Physics Letters. 1996. DOI : 10.1063/1.116489.
A. Pasquarello; M. S. Hybertsen; R. Car : Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms; Applied Surface Science. 1996. DOI : 10.1016/S0169-4332(96)00164-X.
A. Pasquarello; M. S. Hybertsen; R. Car : Si 2p core-level shifts in small molecules: A first principles study; Physica Scripta. 1996. DOI : 10.1088/0031-8949/1996/T66/018.
C. Massobrio; A. Pasquarello; R. Car : Interpretation of photoelectron spectra in Cu-n(-) clusters including thermal and final-state effects: The case of Cu-7(-); Physical Review B. 1996. DOI : 10.1103/PhysRevB.54.8913.
C. Massobrio; A. Pasquarello; R. Car : First-principles studies of Cu clusters; Surface Review and Letters. 1996. DOI : 10.1142/S0218625X9600053X.
A. DalCorso; A. Pasquarello; A. Baldereschi; R. Car : Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids; Physical Review B. 1996. DOI : 10.1103/PhysRevB.53.1180.

1995

Q. X. Zhao; P. O. Holtz; A. Pasquarello; B. Monemar; M. Willander : Acceptor energy levels in GaAs/AlGaAs quantum wells in the presence of an external magnetic field.. 1995. 22nd International Conference on the Physics of Semiconductors. p. 2283.
P. O. Holtz; Q. X. A. Zhao; C. Ferreira; B. Monemar; A. Pasquarello et al. : Magnetic field perturbation of a shallow acceptor and its bound exciton confined in GaAs/AlGaAs quantum wells.. 1995. 22nd International Conference on the Physics of Semiconductors. p. 2251.
A. Pasquarello; M. S. Hybertsen; R. Car : First-principles study of microscopic models of the Si(001)-SiO2 interface.. 1995. 22nd International Conference on the Physics of Semiconductors. p. 612.
J. Sarnthein; A. Pasquarello; R. Car : Structural and Electronic-Properties of Liquid and Amorphous Sio2 - an Ab-Initio Molecular-Dynamics Study; Physical Review Letters. 1995. DOI : 10.1103/PhysRevLett.74.4682.
J. Sarnthein; A. Pasquarello; R. Car : Model of Vitreous Sio2 Generated by an Ab-Initio Molecular-Dynamics Quench from the Melt; Physical Review B. 1995. DOI : 10.1103/PhysRevB.52.12690.
A. Pasquarello; M. S. Hybertsen; R. Car : Si 2p Core-Level Shifts at the Si(001) Sio2 Interface - a First-Principles Study; Physical Review Letters. 1995. DOI : 10.1103/PhysRevLett.74.1024.
C. Massobrio; A. Pasquarello; R. Car : First Principles Study of Photoelectron-Spectra of Cu-N(-) Clusters; Physical Review Letters. 1995. DOI : 10.1103/PhysRevLett.75.2104.
C. Massobrio; A. Pasquarello; R. Car : Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study; Chemical Physics Letters. 1995. DOI : 10.1016/0009-2614(95)00394-J.

1994

Q. X. Zhao; A. Pasquarello; P. O. Holtz; B. Monemar; M. Willander : Infrared-Absorption Spectra of Accepters Confined in Gaas/Alxga1-Xas Quantum-Wells in the Presence of an External Magnetic-Field; Physical Review B. 1994. DOI : 10.1103/PhysRevB.50.10953.
Q. X. Zhao; B. Monemar; P. O. Holtz; M. Willander; A. Pasquarello : Infrared-Absorption Frequencies and Oscillator-Strengths of Accepters Confined in Gaas/Algaas Quantum-Wells; Applied Physics Letters. 1994. DOI : 10.1063/1.112393.
Q. X. Zhao; P. O. Holtz; A. Pasquarello; B. Monemar; M. Willander : Theoretical Calculations of Shallow Acceptor States in Gaas Alxga1-Xas Quantum-Wells in the Presence of an External Magnetic-Field; Physical Review B. 1994. DOI : 10.1103/PhysRevB.50.2393.
Q. X. Zhao; P. O. Holtz; A. Pasquarello; B. Monemar; A. C. Ferreira et al. : Magnetic-Properties of the S-Like Bound Hole States in Gaas/Alxga1-Xas Quantum-Wells; Physical Review B. 1994. DOI : 10.1103/PhysRevB.49.10794.
C. Lee; G. T. Barkema; M. Breeman; A. Pasquarello; R. Car : Diffusion Mechanism of Cu Adatoms on a Cu(001) Surface; Surface Science. 1994. DOI : 10.1016/0039-6028(94)90069-8.
P. O. Holtz; Q. X. Zhao; B. Monemar; A. Pasquarello; M. Sundaram et al. : Magnetooptical Studies of Acceptors Confined in Gaas/Algaas Quantum-Wells; Physics and Applications of Defects in Advanced Semiconductors. 1994.
P. O. Holtz; Q. X. Zhao; A. C. Ferreira; B. Monemar; A. Pasquarello et al. : Magnetooptical Studies of Acceptors Confined in Gaas/Alxga1-Xas Quantum-Wells; Physical Review B. 1994. DOI : 10.1103/PhysRevB.50.4901.
R. C. Haddon; A. Pasquarello : Magnetism of Carbon Clusters; Physical Review B. 1994. DOI : 10.1103/PhysRevB.50.16459.
L. Campana; A. Selloni; J. Weber; A. Pasquarello; I. Papai et al. : 1st Principles Molecular-Dynamics Calculation of the Structure and Acidity of a Bulk Zeolite; Chemical Physics Letters. 1994. DOI : 10.1016/0009-2614(94)00731-4.

1993

A. Pasquarello; M. Schluter; R. C. Haddon : Ring Currents in Topologically Complex-Molecules - Application to C60, C70, and Their Hexa-Anions; Physical Review A. 1993. DOI : 10.1103/PhysRevA.47.1783.
A. Pasquarello; A. Quattropani : Application of Variational Techniques to Time-Dependent Perturbation-Theory; Physical Review B. 1993. DOI : 10.1103/PhysRevB.48.5090.
K. Laasonen; A. Pasquarello; R. Car; C. Lee; D. Vanderblit : Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials; Physical Review B. 1993. DOI : 10.1103/PhysRevB.47.10142.
K. Laasonen; A. Pasquarello : Ab initio molecular dynamics: application to liquid copper; Computational Materials Science. 1993. DOI : 10.1016/0927-0256(93)90040-T.
G. Galli; A. Pasquarello : 1st-Principles Molecular-Dynamics; Computer Simulation in Chemical Physics. 1993.

1992

A. Pasquarello; L. Andreani : Resonance width of the light-hole exciton in GaAs-Ga$_{1-x}$Al$_x$As quantum wells. 1992. International meeting on the optics of excitons in confined systems, 1992. p. 69.
A. Pasquarello; M. Schluter; R. C. Haddon : Ring Currents in Icosahedral C60; Science. 1992.
A. Pasquarello; K. Laasonen; R. Car; C. Y. Lee; D. Vanderbilt : Abinitio Molecular-Dynamics for D-Electron Systems - Liquid Copper at 1500-K; Physical Review Letters. 1992. DOI : 10.1103/PhysRevLett.69.1982.
A. Pasquarello; L. C. Andreani; N. Binggeli; A. Quattropani : Effective-State Approach to 2nd-Order Perturbation-Theory; Europhysics Letters. 1992. DOI : 10.1209/0295-5075/17/5/002.
U. Ekenberg; L. C. Andreani; A. Pasquarello : Hole subbands in quantum wells: Comparison between theory and hot-electron-acceptor-luminescence experiments; Physical Review B. 1992. DOI : 10.1103/PhysRevB.46.2625.

1991

A. Pasquarello; A. Quattropani : Polarization Dependence of Multiphoton Transitions; Physical Review B. 1991. DOI : 10.1103/PhysRevB.43.3837.
A. Pasquarello; A. Quattropani : Polarization Dependence of 2-Photon Transitions in Quantum-Wells; Nuovo Cimento Della Societa Italiana Di Fisica D-Condensed Matter Atomic Molecular and Chemical Physics Fluids Plasmas Biophysics. 1991.
A. Pasquarello; A. Quattropani : Excitonic Effects on the 2-Photon Transition Rate in Quantum-Wells; Superlattices and Microstructures. 1991. DOI : 10.1016/0749-6036(91)90273-T.
A. Pasquarello; G. Bastard : Complex Pattern of Impurity States in Shallow Semiconductor Quantum-Wells; Europhysics Letters. 1991. DOI : 10.1209/0295-5075/15/4/014.
A. Pasquarello; L. C. Andreani : Variational Calculation of Fano Linewidth - Application to Excitons in Quantum-Wells; Physical Review B. 1991. DOI : 10.1103/PhysRevB.44.3162.
S. Fraizzoli; A. Pasquarello : Infrared Transitions between Shallow Acceptor States in Gaas-Ga1-Xalxas Quantum-Wells; Physical Review B. 1991. DOI : 10.1103/PhysRevB.44.1118.
S. Fraizzoli; A. Pasquarello : Shallow Impurities in Gaas-Ga1-Xalxas Quantum-Wells; Physica Scripta. 1991. DOI : 10.1088/0031-8949/1991/T39/028.
L. C. Andreani; A. Pasquarello : High Exciton Binding-Energies in Gaas/Gaaias Quantum-Wells; Superlattices and Microstructures. 1991. DOI : 10.1016/0749-6036(91)90081-2.

1990

A. Pasquarello; A. Quattropani : 2-Photon Transitions to Excitons in Quantum-Wells; Physical Review B. 1990. DOI : 10.1103/PhysRevB.42.9073.
A. Pasquarello; A. Quattropani : Effect of Continuum States on 2-Photon Absorption in Quantum-Wells; Physical Review B. 1990. DOI : 10.1103/PhysRevB.41.12728.
A. Pasquarello; A. Quattropani : 2-Photon Transitions to Excitons in Quantum-Wells. 1990. p. 1509-1512.
A. Pasquarello; A. Quattropani : 2-Photon Transitions with Time-Delayed Radiation Pulses; Applied Laser Spectroscopy. 1990.
A. Pasquarello; L. C. Andreani : Interpretation of 3-Photon Spectra in Alkali-Halides; Physical Review B. 1990. DOI : 10.1103/PhysRevB.41.12230.
S. Fraizzoli; A. Pasquarello : Binding energies of ground and excited states of shallow acceptors in GaAs/Ga1-xAlxAs quantum wells; Physical Review B. 1990. DOI : 10.1103/PhysRevB.42.5349.
S. Fraizzoli; A. Pasquarello : Infrared Transitions between Shallow Acceptor States in GaAs/Ga$_{1-x}$Al$_{x}$As Quantum-Wells. 1990. p. 1389-1392.
L. C. Andreani; A. Pasquarello : Accurate Theory of Excitons in Gaas-Ga1-Xalxas Quantum-Wells; Physical Review B. 1990. DOI : 10.1103/PhysRevB.42.8928.
L. C. Andreani; S. Fraizzoli; A. Pasquarello : Effect of Biaxial Strain on Acceptor-Level Energies in Inyga1-Yas/Alxga1-Xas (on Gaas) Quantum-Wells - Comment; Physical Review B. 1990. DOI : 10.1103/PhysRevB.42.7641.

1989

L. Andreani; A. Pasquarello : Electronic structure and optical properties of superlattices. 1989. Highlights on Spectroscopies of Semiconductors and Insulators, Castro Marino Lecce, August 31, September 12th, 1987. p. 33.
A. Pasquarello; L. C. Andreani; R. Buczko : Binding energies of p-type acceptor states in GaAs-Ga1-xAlxAs quantum wells; Helvetica physica acta. 1989.
A. Pasquarello; L. C. Andreani; R. Buczko : Binding-Energies of Excited Shallow Acceptor States in GaAs/Ga$_{1-x}$Al$_x$As Quantum Wells; Physical Review B. 1989. DOI : 10.1103/PhysRevB.40.5602.
A. Crisanti; C. Flesia; A. Pasquarello; A. Vulpiani : One-Dimensional Random Potentials Allowing for Extended States; Journal of Physics-Condensed Matter. 1989. DOI : 10.1088/0953-8984/1/47/019.
L. C. Andreani; A. Pasquarello : Theory of Excitons in GaAs-Ga$_{1-x}$Al$_x$As Quantum Wells Including Valence Band Mixing; Superlattices and Microstructures. 1989. DOI : 10.1016/0749-6036(89)90068-2.
L. C. Andreani; F. Bassani; A. Pasquarello : Symmetry properties and selection rules of excitons in quantum wells; Symmetry in nature; Scuola Normale Superiore , Pisa, 1989.

1988

A. Pasquarello; A. Quattropani : Gauge-Invariant 2-Photon Transitions in Quantum Wells; Physical Review B. 1988. DOI : 10.1103/PhysRevB.38.6206.
L. C. Andreani; A. Pasquarello : Effect of Subband Coupling on Exciton Binding-Energies and Oscillator-Strengths in GaAs-Ga$_{1-x}$Al$_x$As Quantum Wells; Europhysics Letters. 1988. DOI : 10.1209/0295-5075/6/3/012.

1987

L. C. Andreani; A. Pasquarello; F. Bassani : Hole subbands in strained GaAs-Ga1-xAlxAs quantum wells: Exact solution of the effective-mass equation; Physical Review B. 1987. DOI : 10.1103/PhysRevB.36.5887.