Correct Modeling of Cisplatin: a Paradigmatic Case

door Tasinato, Nicola, Puzzarini, Cristina, Barone, Vincenzo
Gepubliceerd in Angew Chem Int Ed Engl (2017)

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective

door Penocchio, Emanuele, Mendolicchio, Marco, Tasinato, Nicola, Barone, Vincenzo
Gepubliceerd in Can J Chem (2016)

Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals

door Barone, Vincenzo, Ceselin, Giorgia, Fusè, Marco, Tasinato, Nicola
Gepubliceerd in Front Chem (2020)

VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra

door Licari, Daniele, Tasinato, Nicola, Spada, Lorenzo, Puzzarini, Cristina, Barone, Vincenzo
Gepubliceerd in J Chem Theory Comput (2017)

The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

door Baiano, Carmen, Lupi, Jacopo, Tasinato, Nicola, Puzzarini, Cristina, Barone, Vincenzo
Gepubliceerd in Molecules (2020)

On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane – tert-butyl alcohol cluster

door Spada, Lorenzo, Tasinato, Nicola, Bosi, Giulio, Vazart, Fanny, Barone, Vincenzo, Puzzarini, Cristina
Gepubliceerd in J Mol Spectrosc (2017)

Isomerization and Fragmentation Reactions on the [C(2)SH(4)] Potential Energy Surface: The Metastable Thione S-Methylide Isomer

door Salta, Zoi, Segovia, Marc E., Katz, Aline, Tasinato, Nicola, Barone, Vincenzo, Ventura, Oscar N.
Gepubliceerd in J Org Chem (2021)

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

door Carnimeo, Ivan, Puzzarini, Cristina, Tasinato, Nicola, Stoppa, Paolo, Charmet, Andrea Pietropolli, Biczysko, Malgorzata, Cappelli, Chiara, Barone, Vincenzo
Gepubliceerd in J Chem Phys (2013)

Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The “Hidden” Routes to Cresols and Benzaldehyde

door Salta, Zoi, Kosmas, Agnie M., Segovia, Marc E., Kieninger, Martina, Tasinato, Nicola, Barone, Vincenzo, Ventura, Oscar N.
Gepubliceerd in J Phys Chem A (2020)

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

door Charmet, Andrea Pietropolli, Stoppa, Paolo, Tasinato, Nicola, Giorgianni, Santi, Barone, Vincenzo, Biczysko, Malgorzata, Bloino, Julien, Cappelli, Chiara, Carnimeo, Ivan, Puzzarini, Cristina
Gepubliceerd in J Chem Phys (2013)