Identification of defect levels at In_xGa_1―xAs/oxide interfaces through hybrid functionalsKOMSA, Hannu-Pekka; PASQUARELLO, Alfredo.Microelectronic engineering. 2011, Vol 88, Num 7, pp 1436-1439, issn 0167-9317, 4 p.Conference Paper

Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si-SiO₂ interfacesSTIRLING, Andras; PASQUARELLO, Alfredo.Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 21, pp S2099-S2113, issn 0953-8984Article

Supported nanoclusters : Preadsorbates tuning catalytic activitySLJIVANCANIN, Z; PASQUARELLO, Alfredo.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 8, pp 081403.1-081403.4, issn 1098-0121Article

Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionalsKOMSA, Hannu-Pekka; PASQUARELLO, Alfredo.Journal of physics. Condensed matter (Print). 2012, Vol 24, Num 4, issn 0953-8984, 045801.1-045801.4Article

Stability and charge transfer at the interface between SiC(0001) and epitaxial grapheneSCLAUZERO, Gabriele; PASQUARELLO, Alfredo.Microelectronic engineering. 2011, Vol 88, Num 7, pp 1478-1481, issn 0167-9317, 4 p.Conference Paper

Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer : A first-principles investigationDEVYNCK, Fabien; PASQUARELLO, Alfredo.Surface science. 2008, Vol 602, Num 18, pp 2989-2993, issn 0039-6028, 5 p.Article

Structural properties of amorphous GeSe₂MASSOBRIO, Carlo; PASQUARELLO, Alfredo.Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 41, issn 0953-8984, 415111.1-415111.9Conference Paper

Modelling of dielectric constants of amorphous Zr silicatesRIGNANESE, G.-M; PASQUARELLO, Alfredo.Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 21, pp S2089-S2098, issn 0953-8984Article

Reaction of the oxygen molecule at the Si(100)-SiO₂ interface during silicon oxidationBONGIORNO, Angelo; PASQUARELLO, Alfredo.Physical review letters. 2004, Vol 93, Num 8, pp 086102.1-086102.4, issn 0031-9007Article

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics studyODA, Tatsuki; PASQUARELLO, Alfredo.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 13, pp 134402.1-134402.19, issn 1098-0121Article

Low-strain interface models for epitaxial graphene on SiC(0001)SCLAUZERO, Gabriele; PASQUARELLO, Alfredo.Diamond and related materials. 2012, Vol 23, pp 178-183, issn 0925-9635, 6 p.Article

Vibrational spectra of vitreous SiO₂ and vitreous GeO₂ from first principlesGIACOMAZZI, Luigi; PASQUARELLO, Alfredo.Journal of physics. Condensed matter (Print). 2007, Vol 19, Num 41, issn 0953-8984, 415112.1-415112.9Conference Paper

Atomically controlled interfaces for future nanoelectronics : Semiconductor-oxide interfaces in microelectronic devicesPASQUARELLO, Alfredo; STONEHAM, A. Marshall.Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 21, pp V1-V5, issn 0953-8984Article

Atomic-scale modelling of kinetic processes occurring during silicon oxidationBONGIORNO, Angelo; PASQUARELLO, Alfredo.Journal of physics. Condensed matter (Print). 2005, Vol 17, Num 21, pp S2051-S2063, issn 0953-8984Article

Theory of atomic-scale dielectric permittivity at insulator interfacesGIUSTINO, Feliciano; PASQUARELLO, Alfredo.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 14, pp 144104.1-144104.13, issn 1098-0121Article

Infrared spectra of jennite and tobermorite from first-principlesVIDMER, Alexandre; SCLAUZERO, Gabriele; PASQUARELLO, Alfredo et al.Cement and concrete research. 2014, Vol 60, pp 11-23, issn 0008-8846, 13 p.Article

Defect levels through hybrid density functionals: Insights and applicationsALKAUSKAS, Audrius; BROQVIST, Peter; PASQUARELLO, Alfredo et al.Physica status solidi. B. Basic research. 2011, Vol 248, Num 4, pp 775-789, issn 0370-1972, 15 p.Article

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles studyMICELI, Giacomo; PASQUARELLO, Alfredo.Microelectronic engineering. 2013, Vol 109, pp 60-63, issn 0167-9317, 4 p.Article

Band offsets at Ge/GeO₂ interfaces: Effect of different interfacial bonding patternsBROQVIST, Peter; BINDER, Jan Felix; PASQUARELLO, Alfredo et al.Microelectronic engineering. 2011, Vol 88, Num 7, pp 1467-1470, issn 0167-9317, 4 p.Conference Paper

Charge trapping in substoichiometric germanium oxideBINDER, Jan Felix; BROQVIST, Peter; PASQUARELLO, Alfredo et al.Microelectronic engineering. 2011, Vol 88, Num 7, pp 1428-1431, issn 0167-9317, 4 p.Conference Paper

Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO₂, SiSe₂, and GeSe₂MASSOBRIO, Carlo; CELINO, Massimo; PASQUARELLO, Alfredo et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 17, pp 174202.1-174202.6, issn 1098-0121Article

First-principle study of C 1s core-level shifts in amorphous carbonHAERLE, Rainer; PASQUARELLO, Alfredo; BALDERESCHI, Alfonso et al.Computational materials science. 2001, Vol 22, Num 1-2, pp 67-72, issn 0927-0256Article

Oxygen species in SiO₂ : a first-principles investigationBONGIORNO, Angelo; PASQUARELLO, Alfredo.Microelectronic engineering. 2001, Vol 59, Num 1-4, pp 167-172, issn 0167-9317Conference Paper

Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional studyCOLLEONI, Davide; PASQUARELLO, Alfredo.Microelectronic engineering. 2013, Vol 109, pp 50-53, issn 0167-9317, 4 p.Article

First-principles investigation of the relation between structural and NMR parameters in vitreous Ge0₂KIBALCHENKO, Mikhail; YATES, Jonathan R; PASQUARELLO, Alfredo et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 14, issn 0953-8984, 145501.1-145501.5Article