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First-principles simulation of vitreous systems : Amorphous materialsPASQUARELLO, Alfredo.Current opinion in solid state & materials science. 2001, Vol 5, Num 6, pp 503-508, issn 1359-0286Article

Identification of defect levels at InxGa1―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

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectraUMARI, P; PASQUARELLO, Alfredo.Physical review letters. 2005, Vol 95, Num 13, pp 137401.1-137401.4, issn 0031-9007Article

Electronic and dielectric properties of a suboxide interlayer at the silicon-oxide interface in MOS devicesGIUSTINO, Feliciano; PASQUARELLO, Alfredo.Surface science. 2005, Vol 586, Num 1-3, pp 183-191, issn 0039-6028, 9 p.Article

Infrared spectra at surfaces and interfaces from first principles : Evolution of the spectra across the Si(100)-SiO2 interfaceGIUSTINO, Feliciano; PASQUARELLO, Alfredo.Physical review letters. 2005, Vol 95, Num 18, pp 187402.1-187402.4, issn 0031-9007Article

Infrared and Raman spectra of disordered materials from first principlesUMARI, P; PASQUARELLO, Alfredo.Diamond and related materials. 2005, Vol 14, Num 8, pp 1255-1261, issn 0925-9635, 7 p.Conference Paper

Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles studyRIGNANESE, G.-M; PASQUARELLO, Alfredo.Surface science. 2001, Vol 490, Num 1-2, pp L614-L618, issn 0039-6028Article

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

Multiscale modeling of oxygen diffusion through the oxide during silicon oxidationBONGIORNO, Angelo; PASQUARELLO, Alfredo.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 19, pp 195312.1-195312.14, issn 1098-0121, 1Article

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

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