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Mostrati risultati da 1 a 20 di 117
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Parallelization of a relativistic DFT code 2004 Belpassi, Leonardo; Storchi, Loriano; Tarantelli, Francesco; Sgamellotti, Antonio; Quiney, H. M.
Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications 2005 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney
Electron density fitting for the Coulomb problem in relativistic density functional theory 2006 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney
The electronic structure of alkali aurides. A four-component Dirac-Kohn-Sham study 2006 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney
Computational strategies based on electron density fitting in relativistic Density Functional Theory 2006 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney
The nuclear electric quadrupole moment of gold 2007 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney; J. N. P., van Stralen; L., Visscher
An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations 2007 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; A., Goetz; L., Visscher
Nuclear electric quadrupole moment of gold 2007 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney; J. N. P., van Stralen; L., Visscher
The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster methods 2008 Belpassi, Leonardo; I., Infante; Tarantelli, Francesco; L., Visscher
Poisson-transformed density fitting in relativistic 4-component Dirac-Kohn-Sham theory 2008 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney
All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements 2008 Belpassi, Leonardo; Tarantelli, Francesco; Sgamellotti, Antonio; H. M., Quiney
Merging of E2 and E1cb reaction mechanisms: a combined theoretical and experimental study 2009 Mosconi, Edoardo; De Angelis, F.; Belpassi, Leonardo; Tarantelli, Francesco; Alunni, Sergio
Oligothiophenes nano-organized on a cyclotetrasiloxane scaffold as a model of a silica-bound monolayer: evidence for intramolecular excimer formation 2009 Mróz, Wojciech; Bombenger, Jean Philippe; Botta, Chiara; Orbelli Biroli, Alessio; Pizzotti, Maddalena; De Angelis, Filippo; Belpassi, Leonardo; Tubino, Riccardo; Meinardi, Francesco
Molecular-beam scattering experiments and theoretical calculations probing charge transfer in weakly bound complexes of water 2009 L. F., Roncaratti; Belpassi, Leonardo; Cappelletti, David Michele; Pirani, Fernando; Tarantelli, Francesco
Spectroscopic properties of cyclometallated iridium complexes by TDDFT 2009 Angelis, Filippo De; Belpassi, Leonardo; Fantacci, Simona
Experimental and theoretical evidence of charge transfer in weakly bound complexes of water 2009 Belpassi, Leonardo; Tarantelli, Francesco; Pirani, Fernando; Candori, Pietro; Cappelletti, David Michele
Ion Pairing in Cationic Olefin-Gold(I) Complexes 2009 Zuccaccia, Daniele; Belpassi, Leonardo; Tarantelli, Francesco; Macchioni, Alceo
Chemical Characterization of Super-Heavy Elements by Four-Component DFT 2010 Tarantelli, Francesco; Belpassi, Leonardo; Storchi, Loriano
On the Dewar-Chatt-Duncanson model for catalytic gold(I) complexes 2010 N., Salvi; Belpassi, Leonardo; Tarantelli, Francesco
Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study 2010 Salvi, N.; Belpassi, Leonardo; Zuccaccia, Daniele; Tarantelli, Francesco; Macchioni, Alceo
Mostrati risultati da 1 a 20 di 117
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