Sfoglia per Chimica e Geologia
Variation of polarizability in the [4n + 2] annulene series: from [22]- to [66]-annulene
2008 García Cuesta, Inmaculada; Sánchez Marín, José; Bondo Pedersen, Thomas; Koch, Henrik; Sánchez de Merás, Alfredo M. J.
A variational matrix decomposition applied to full configuration-interaction calculations
1992 Koch, Henrik; Dalgaard, Esper
A variational treatment of hydrodynamic and magnetohydrodynamic flows
2007 Andreussi, Tommaso
VCD spectroscopy as an excellent probe of chiral metal complexes containing a carbon monoxide vibrational chromophore
2015 Fusè, Marco; Mazzeo, Giuseppe; Longhi, Giovanna; Abbate, Sergio; Zerla, Daniele; Rimoldi, Isabella; Contini, Alessandro; Cesarotti, Edoardo
Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
2013 Caricato, Marco; Lipparini, Filippo; Scalmani, Giovanni; Barone, Vincenzo; Cappelli, Chiara
Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations
2006 G., Rauhut; Barone, Vincenzo; P., Schwerdtfeger
Vibrational analysis beyond the harmonic regime from ab initio dynamics
2005 N., Rega; Barone, Vincenzo
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study
2011 Rega, N; Brancato, Giuseppe; Petrone, A; Caruso, P; Barone, Vincenzo
Vibrational analysis of XAFS thermal factors by ab-initio molecular dynamics. The Zn2+ aqueous solution as case study
2011 Rega, N.; Brancato, Giuseppe; A., Petrone; P., Caruso; Barone, Vincenzo
The vibrational and temperature dependence of the indirect nuclear spin-spin coupling constants of the oxonium (H3O+) and hydroxyl (OH-) ions
1998 Sauer, Stephan P. A.; Møller, Christa Kyhn; Koch, Henrik; Paidarová, Ivana; Špirko, Vladimír
The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory
2019 Kreienborg, N. M.; Bloino, J.; Osowski, T.; Pollok, C. H.; Merten, C.
Vibrational circular dichroism and chiroptical properties of chiral Ir(iii) luminescent complexes
2016 Mazzeo, Giuseppe; Fusè, Marco; Longhi, Giovanna; Rimoldi, Isabella; Cesarotti, Edoardo; Crispini, Alessandra; Abbate, Sergio
Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable
2019 Fusè, Marco; Egidi, Franco; Bloino, Julien
Vibrational circular dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution
2002 Cappelli, Chiara; Corni, S.; Mennucci, B.; Cammi, R.; Tomasi, J.
Vibrational computations beyond the harmonic approximation: performances of the B3LYP functional for semirigid molecules
2005 P., Carbonniere; T., Lucca; C., Pouchan; N., Rega; Barone, Vincenzo
Vibrational Density Matrix Renormalization Group
2017 Baiardi, Alberto; Stein, Christopher J.; Barone, Vincenzo; Reiher, Markus
VIBRATIONAL MODULATION EFFECTS ON THE HYPERFINE COUPLING-CONSTANTS OF FLUOROMETHYL RADICALS
1993 Barone, Vincenzo; Grand, A; Minichino, C; Subra, R.
Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications
2025 Mendolicchio, Marco; Barone, Vincenzo.
Vibrational spectra of difluorosilane from a hybrid ab-initio and DFT quartic force field
2005 D., Begue; P., Carbonniere; Barone, Vincenzo; C., Pouchan
Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
2004 Barone, Vincenzo
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