Sfoglia per Titolo
Ab initio and thermodynamic study of the Cr-Re system
2010-01-01 Palumbo, M.; Abe, T.; Kocer, C.; Murakami, H.; Onodera, H.
Ab initio ballistic conductance with spin-orbit coupling: Application to monoatomic wires
2006-01-01 Dal Corso, Andrea; Smogunov, A; Tosatti, Erio
Ab initio calculation of phonon dispersions in semiconductors
1991-01-01 Giannozzi, P.; De Gironcoli, S.; Pavone, P.; Baroni, S.
Ab initio calculation of structural and electronic properties of α-Ga surfaces
1993-10-29 Bernasconi, Marco
Ab initio calculation of the band offset at strained GaAs/InAs (001) heterojunctions
1993-01-01 Tit, N.; Peressi, M.; Baroni, S.
Ab initio calculation of the low-frequency Raman cross section in silicon
1986-01-01 Baroni, S.; Resta, R.
Ab initio calculation of the macroscopic dielectric constant in silicon
1986-01-01 Baroni, S.; Resta, R.
Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA
2002-01-01 Narasimhan, S.; de Gironcoli, S.
Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments
2011-01-01 Sorella, Sandro; Casula, M; Spanu, L; Dal Corso, Andrea
Ab initio calculations of the electronic and optical properties of group IV semiconductor nanostructures embedded in different matrices
2015-01-01 Guerra, Roberto; Ossicini, Stefano
Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes
2012-01-01 Ferretti, A.; Mallia, G.; Martin-Samos, L.; Bussi, G.; Ruini, A.; Montanari, B.; Harrison, N. M.
Ab initio lattice dynamics of diamond
1993-01-01 Pavone, P.; Karch, K.; Schütt, O.; Strauch, D.; Windl, W.; Giannozzi, P.; Baroni, S.
Ab initio lattice dynamics of MgSiO3 perovskite at high pressure
2000-01-01 Karki, B. B.; Wentzcovitch, R. M.; de Gironcoli, S.; Baroni, S.
Ab initio molecular dynamics of water by quantum Monte Carlo
2014-10-31 Luo, Ye
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
2015-01-01 Zen, Andrea; Luo, Ye; Mazzola, Guglielmo; Guidoni, Leonardo; Sorella, Sandro
Ab initio molecular dynamics simulations of biologically relevant systems
2005-01-01 Magistrato, Alessandra; Carloni, P.
Ab initio molecular dynamics studies on HIV-1 protease
2000-10-27
Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties
2014-01-01 Luo, Y.; Zen, A.; Sorella, Sandro
Ab initio molecular dynamics with quantum Monte Carlo
2015-01-01 Luo, Ye; Sorella, Sandro
Ab initio phonon calculations in solids
1996-01-01 Pavone, P.; Bauer, R.; Karch, K.; Schutt, O.; Vent, S.; Windl, W.; Strauch, D.; Baroni, S.; De Gironcoli, S.
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