Sfoglia per ???browse.type.metadata.discipline??? Chimica e Geologia
Determination of the vinyl fluoride line intensities by TDL spectroscopy: the object oriented approach of Visual Line Shape Fitting Program to line profile analysis
2010 Tasinato, Nicola; Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi
DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODOLOGIES TO INVESTIGATE ELECTRONIC PROPERTIES OF LARGE SIZE AND PERIODIC SYSTEMS
2004 Barone, Vincenzo
Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures
2017 Mendolicchio, Marco; Penocchio, Emanuele; Licari, Daniele; Tasinato, Nicola; Barone, Vincenzo
Development and implementation of theoretical models for the prediction of molecular structures and vibrational spectra
2021 Mendolicchio, Marco
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates
2021 Barone, V.; Lupi, J.; Salta, Z.; Tasinato, N.
Development and Validation of an Integrated Computational Approach for the Modeling of cw-ESR Spectra of Free Radicals in Solution: p-(Methylthio)phenyl Nitronylnitroxide in Toluene as a Case Study
2006 Barone, Vincenzo; M., Brustolon; P., Cimino; A., Polimeno; M., Zerbetto; A., Zoleo
Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solution
2002 Chillemi, G; D'Angelo, P; Pavel, N. V.; Sanna, N; Barone, Vincenzo
Development and validation of effective computational strategies for the study of metal-nitroxide systems
1999 DI MATTEO, A.; Barone, Vincenzo
Development and validation of force-field parameters for molecular simulations of peptides and proteins containing open-shell residues
1997 Barone, Vincenzo; Capecchi, G; Brunel, Y.
Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution
1996 Rega, N; Cossi, M; Barone, Vincenzo
Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals
2008 Barone, Vincenzo; P., Cimino; E., Stendardo
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
2013 Egidi, Franco; Bloino, J.; Cappelli, Chiara; Barone, Vincenzo
Development of computational strategies to simulate structures, reactivity and spectroscopic features of molecules at the interstellar ice interface
2023 Baiano, Carmen
Development of fully atomistic approaches to model response properties of complex systems
2019 Giovannini, Tommaso
Development, validation and application of accurate molecular force fields for complex soft matter systems
2018 Del Frate, Gianluca
Development, validation, and pilot application of a generalized fluctuating charge model for computational spectroscopy in solution
2022 Barone, Vincenzo; Carnimeo, Ivan; Mancini, Giordano; Pagliai, Marco
DFT and spectroscopy: from vertical transitions of isolated molecules to line-shapes in condensed phases
2007 Barone, Vincenzo
DFT description of the magnetic properties and electron transfer in dinuclear di-m-oxo bridged manganese complexes
2002 Barone, Vincenzo; Bencini, A.; Gatteschi, D.; Totti, F.
DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
2020 Boussessi, R.; Ceselin, G.; Tasinato, N.; Barone, V.
A diabatic electronic state system to describe the internal conversion of azulene
2017 Banerjee, Shiladitya; Skouteris, Dimitrios; Barone, Vincenzo
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