Sfoglia per Autore
Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)]
2011 Cappelli, Chiara; Lipparini, F; Bloino, J; Barone, Vincenzo
Towards and Accurate Description of Anharmonic Infrared Spectra in Solution within the Polarizable Continuum Model: Reaction Field, Cavity Field and Nonequilibrium Effects
2011 Barone, Vincenzo; Bloino, Julien Roland Michel; Lipparini, Filippo; Cappelli, Chiara
Simulation of theoretical IR spectra for complex molecular systems from vibrational perturbative approaches: glycine as a test case
2012 Biczysko, M; Bloino, J.; Carnimeo, I.; Panek, P.; Barone, Vincenzo
Implementation and validation of a multi-purpose virtual spectrophotometer for large systems in complex environments
2012 Barone, Vincenzo; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, Chiara; Lipparini, F.
A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies
2012 Bloino, J.; Barone, Vincenzo
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: Pyrimidine as a test case
2012 Biczysko, M.; Bloino, J.; Brancato, Giuseppe; Cacelli, I.; Cappelli, Chiara; Ferretti, A.; Lami, A.; Monti, S.; Pedone, A.; Prampolini, G.; Puzzarini, C.; Santoro, F.; Trani, F.; Villani, G.
Toward anharmonic computations of vibrational spectra for large molecular systems
2012 Barone, Vincenzo; Biczysko, M.; Bloino, J.; Borkowska Panek, M.; Carnimeo, I.; Panek, P.
Toward ab-initio Anharmonic Vibrational Circular Dichroism Spectra in Condensed Phase
2012 Cappelli, Chiara; Bloino, J.; Lipparini, F.; Barone, Vincenzo
Chapter 8. Time-independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
2012 Biczysko, M.; Bloino, J.; Fabrizio, Santoro; Barone, Vincenzo
Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model
2012 Egidi, Franco; Barone, Vincenzo; Bloino, Julien; Cappelli, Chiara
General perturbative approach for spectroscopy, thermodynamics and kinetics: methodological background and benchmark studies
2012 Bloino, J.; M., Biczysko; Barone, Vincenzo
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
2013 Egidi, Franco; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects
2013 Baiardi, Alberto; Bloino, JULIEN ROLAND MICHEL; Barone, Vincenzo
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
2013 Andrea Pietropolli Charmet, ; Paolo, Stoppa; Tasinato, Nicola; Santi, Giorgianni; Barone, Vincenzo; Malgorzata, Biczysko; Bloino, JULIEN ROLAND MICHEL; Cappelli, Chiara; Ivan, Carnimeo; Cristina, Puzzarini
Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution
2013 Pikulska, A.; Hopmann, K. H.; Bloino, J.; Pecul, M.
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach
2013 Egidi, F.; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo; Tomasi, J.
Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide
2013 Christian, Merten; Bloino, JULIEN ROLAND MICHEL; Barone, Vincenzo; Yunjie, Xu
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
2013 Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina
A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a
2014 Barone, V.; Biczysko, M.; Borkowska-Panek, M.; Bloino, J.
A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects
2014 Baiardi, A.; Bloino, J.; Barone, V.
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