Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
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 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
Vibrational zero point energies and thermodynamic functions beyond the harmonic approximation
2004 Barone, Vincenzo
Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment
2015 Baiardi, Alberto; Mendolicchio, Marco; Barone, Vincenzo; Fronzoni, Giovanna; Cardenas Jimenez, Gustavo Adolfo; Stener, Mauro; Grazioli, Cesare; De Simone, Monica; Coreno, Marcello
Vibrationally resolved optical spectra of large molecules in solution including the temperature and Herzberg-Teller effects.
2007 F., Santoro; Barone, Vincenzo; R., Improta; A., Lami
Vibrationally resolved two-photon circular dichroism spectra of (R)-(+)-3-methylcyclopentanone
2009 Na, Lin; F., Santoro; A., Rizzo; Y., Luo; X., Zhao; Barone, Vincenzo
Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore1Lbband
2013 Gennaro, Pescitelli; Barone, Vincenzo; Lorenzo Di, Bari; Antonio, Rizzo; Fabrizio, Santoro
Vibronic coupling investigation to compute phosphorescence spectra of Pt(II) complexes
2015 Vazart, F.; Latouche, C.; Bloino, J.; Barone, V.
Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence
2016 Banerjee, S.; Baiardi, A.; Bloino, J.; Barone, V.
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