Sfoglia per Autore
Density-functional theory study of electric andmagnetic properties of hexafluorobenzene in the vapor phase
2005-01-01 A., Rizzo; C., Cappelli; B., Jansik; D., Jonsson; P., Salek; Coriani, Sonia; D. J. D., Wilson; T., Helgaker; AND H., Agren
Accurate geometries from ab initio calculations: systems containing second-row atoms and transition metals
2005-01-01 Coriani, Sonia; Marchesan, Domenico; Gauss, J.; Hättig, C.; Helgaker, T.; Jørgensen, P.
The accuracy of ab initio molecular geometries for systems containingsecond-row atoms
2005-01-01 Coriani, Sonia; D., Marchesan; J., Gauss; C., Hattig; T., Helgaker; P., Jørgensen
Polarizable continuum model study of solvent effects on electron circular dichroism parameters
2005-01-01 Pecul, M.; Marchesan, D.; Ruud, K.; Coriani, Sonia
A combined experimental and computational strategy in the assignment of absolute configurations of 4-methyl-5-oxo-tetrahydrofuran-3-carboxylic acids and their esters
2005-01-01 Forzato, Cristina; G., Furlan; Nitti, Patrizia; Pitacco, Giuliana; D., Marchesan; Coriani, Sonia; Valentin, Ennio
Optical rotation calculation of a highly flexible molecule: the case of paraconic acid
2005-01-01 Marchesan, Domenico; Coriani, Sonia; Forzato, Cristina; Nitti, Patrizia; Pitacco, Giuliana; K., Ruud
A combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?
2006-01-01 Jansik, B; Rizzo, A; Frediani, L; Ruud, R; Coriani, Sonia
Optically induced circular and axial birefringences in achiral fluids: an ab initio study of the optical Faraday effect
2006-01-01 Baranowska, A; Rizzo, R; Coriani, Sonia
The nuclear spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl). An ab initio study
2006-01-01 A., Rizzo; C., Puzzarini; Coriani, Sonia; J., Gauss
Accurate NLO properties for small molecules. Methods and results.
2006-01-01 Christiansen, O; Coriani, Sonia; Gauss, J; Hattig, C; Jorgensen, P; Pawlowski, F; Rizzo, A.
Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories
2006-01-01 S., Hoest; J., Olsen; B., Jansik; P., Jorgensen; S., Reine; T., Helgaker; P., Salek; Coriani, Sonia
The equilibrium structure of ferrocene
2006-01-01 Coriani, Sonia; A., Haaland; T., Helgaker; P., Jorgensen
Non linear effects in the interaction of time-dependent fields and chiral systems. A computational investigation
2006-01-01 Baranowska, A; Rizzo, A; Jansik, B; Coriani, Sonia
From Pentalene to dicyclopenta[b,g]naphtalene, or the change towards delocalized structures
2006-01-01 I., GARCIA CUESTA; Coriani, Sonia; P., Lazzeretti; A. M. J., SANCHEZ DE MERAS
Solvent effects on the conformational distribution and optical rotation of g-methyl paraconic acids and esters
2006-01-01 Coriani, Sonia; A., Baranowska; L., Ferrighi; Forzato, Cristina; Marchesan, Domenico; Nitti, Patrizia; Pitacco, Giuliana; A., Rizzo; K., Ruud
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
2007-01-01 Coriani, Sonia; Høst, S; Jansik, B; Thøgersen, L; Olsen, J; Jørgensen, P; Reine, S; Pawlowski, F; Helgaker, T; Salek, P.
Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals
2007-01-01 Kjaergaard, T; Jansik, B; Jorgensen, P; Coriani, Sonia; Michl, J.
Investigation of electric-field-gradient-induced birefringence in H2 and D2
2007-01-01 BUCKINGHAM A., D; Coriani, Sonia; Rizzo, A.
Linear scaling implementation of molecular electronic self-consistent field theory.
2007-01-01 Salek, P.; S., Høst; L., Thøgersen; P., Jørgensen; P., Manninen; J., Olsen; B., Jansik; S., Reine; F., Pawlowski; E., Tellgren; T., Helgaker; Coriani, Sonia
An IEF-PCM study of solvent effects on the Faraday B term of MCD
2008-01-01 Solheim, H; Frediani, L; Ruud, K; Coriani, Sonia
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