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Risultati 1 - 20 di 102 (tempo di esecuzione: 0.023 secondi).
Titolo Data di pubblicazione Autore(i) File
A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule 1-gen-2014 Franco, Egidi; Mireia, Segado; Henrik, Koch; Cappelli, Chiara; Vincenzo, Barone
A Combination of Transient 2D-IR Experiments and ab initio Computations Sheds Light on the Formation of the Charge-Transfer State in Photoexcited Carbonyl Carotenoids 1-gen-2014 Mariangela Di, Donato; Mireia Segado, Centellas; Andrea, Lapini; Manuela, Lima; Francisco Jose Avila, Ferrer; Fabrizio, Santoro; Cappelli, Chiara; Roberto, Righini
A Computational Study of Conformational and Chiroptical Properties of (2R,3S,4R)- (+)-3,3’,4,4’,7-flavanpentol 1-gen-2005 Cappelli, Chiara; S., Monti; S., Bronco
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3 1-gen-2005 A., Rizzo; Cappelli, Chiara; J. M., JUNQUERA HERNANDEZ; A. M. J., SANCHEZ DE MERAS; J., SANCHEZ MARIN; Helgaker, D. J. D. W. I. L. S. O. N. T.
A Gauge Invariant Multiscale Approach to Magnetic Spectroscopies in Condensed Phase: General Three-Layer Model, Computational Implementation and Pilot Applications 1-gen-2013 Lipparini, Filippo; Cappelli, Chiara; V., Barone
A quantum mechanical Polarizable Continuum Model approach to the Kerr effect of pure liquids 1-gen-2005 Cappelli, Chiara; Mennucci, Benedetta; R., Cammi; A., Rizzo
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase 1-gen-2007 Mennucci, Benedetta; Cappelli, Chiara; Cammi, R; Tomasi, Iacopo
A Robust and Effective Time-Independent Route to the Calculation of Resonance Raman Spectra of Large Molecules in Condensed Phases with the Inclusion of Duschinsky, Herzberg–Teller, Anharmonic, and Environmental Effects 1-gen-2014 Franco, Egidi; Julien, Bloino; Cappelli, Chiara; Vincenzo, Barone
Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model 1-gen-2013 M., Caricato; F., Lipparini; Cappelli, Chiara; V., Barone
An ab-initio study of the magneto-optical rotation of diastereoisomers 1-gen-2008 Kula, M; Cappelli, Chiara; Coriani, S; Rizzo, A.
An integrated computational tool to model the broadening of absorption bands of flexible dyes in solution: cationic chromophores as test cases 1-gen-2014 Enrico, Benassi; Cappelli, Chiara; Benedetta, Carlotti; Vincenzo, Barone
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane 1-gen-2013 Andrea Pietropolli, Charmet; Paolo, Stoppa; Nicola, Tasinato; Santi, Giorgianni; Vincenzo, Barone; Malgorzata, Biczysko; Julien, Bloino; Cappelli, Chiara; Ivan, Carnimeo; Cristina, Puzzarini
Analytical first and second derivatives for a fully polarizable QM/Classical Hamiltonian 1-gen-2012 Lipparini, Filippo; Cappelli, Chiara; De, Mitri; N., Scalmani; G., Barone
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds 1-gen-2013 Ivan, Carnimeo; Cristina, Puzzarini; Nicola, Tasinato; Paolo, Stoppa; Andrea Pietropolli, Charmet; Malgorzata, Biczysko; Cappelli, Chiara; Vincenzo, Barone
Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case 1-gen-2012 Cammi, R; Cappelli, Chiara; Mennucci, Benedetta; Tomasi, J.
Calculation of Molecular Properties in Solution In corso di stampa F., Egidi; Cappelli, Chiara
Cavity Field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3- Methyl-cyclopentanone 1-gen-2011 S., Pipolo; R., Cammi; A., Rizzo; Cappelli, Chiara; Mennucci, Benedetta; J., Tomasi
Cavity field effects within a polarizable continuum model of solvation: application to the calculation of electronic circular dichroism spectra of R-(+)-3-Methylcyclopentanone 1-gen-2010 S., Pipolo; R., Cammi; A., Rizzo; Cappelli, Chiara; Mennucci, Benedetta; Tomasi, Iacopo
Characterization of Supramolecular Polyphenol-Chromium(III) Clusters by Molecular Dynamics Simulations 1-gen-2006 S., Bronco; Cappelli, Chiara; S., Monti
Cobalt complexes able to bind dioxygen: Thermodynamic studies and DFT calculations 1-gen-2014 Cappelli, Chiara; Duce, Celia; Mauro, Formica; Vieri, Fusi; Ghezzi, Lisa; Luca, Giorgi; Mauro, Micheloni; Paola, Paoli; Patrizia, Rossi; Tine', MARIA ROSARIA