Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Validation of Hybrid Density Functional/ Hartree-Fock Approaches for the Study of Homogeneous Catalysis
1996 Barone, Vincenzo; C., Adamo
VALIDATION OF SELF-CONSISTENT HYBRID APPROACHES FOR THE STUDY OF TRANSITION-METAL COMPLEXES - NICO AND CUCO AS CASE-STUDIES
1995 Barone, Vincenzo
VALIDATION OF SELF-CONSISTENT HYBRID DENSITY FUNCTIONALS FOR THE STUDY OF STRUCTURAL AND ELECTRONIC CHARACTERISTICS OF ORGANIC PI-RADICALS
1995 Adamo, C; Barone, Vincenzo; Fortunelli, A.
Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors
2009 Barone, Vincenzo; P., Cimino
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
2010 Barone, Vincenzo; Bloino, J.; Biczysko, M.
Van der Waals Interactions in the Cl+HD reaction
1999 Skouteris, Dimitrios; Manolopoulos, De; Bian, W; Werner, Hj; Lai, Lh; Liu, K.
Vapochromic behavior of polycarbonate films doped with a luminescent molecular rotor
2016 Minei, Pierpaolo; Ahmad, Muzaffer; Barone, Vincenzo; Brancato, Giuseppe; Passaglia, Elisa; Bottari, Giovanni; Pucci, Andrea
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 Marco, Caricato; Filippo, Lipparini; Giovanni, Scalmani; Chiara, Cappelli; Barone, Vincenzo
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
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