Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study

por Puzzarini, Cristina, Linguerri, Roberto, Hochlaf, Majdi
Publicado 2023

Correct Modeling of Cisplatin: a Paradigmatic Case

por Tasinato, Nicola, Puzzarini, Cristina, Barone, Vincenzo
Publicado 2017

Unveiling Bifunctional Hydrogen Bonding with the Help of Quantum Chemistry: The Imidazole-Water Adduct as Test Case

por Melli, Alessio, Barone, Vincenzo, Puzzarini, Cristina
Publicado 2021

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

por Barone, Vincenzo, Di Grande, Silvia, Puzzarini, Cristina
Publicado 2023

State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H(2)S + Cl System

por Lupi, Jacopo, Puzzarini, Cristina, Cavallotti, Carlo, Barone, Vincenzo
Publicado 2020

Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations

por Melli, Alessio, Tonolo, Francesca, Barone, Vincenzo, Puzzarini, Cristina
Publicado 2021

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

por Licari, Daniele, Tasinato, Nicola, Spada, Lorenzo, Puzzarini, Cristina, Barone, Vincenzo
Publicado 2017

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

por Baiano, Carmen, Lupi, Jacopo, Tasinato, Nicola, Puzzarini, Cristina, Barone, Vincenzo
Publicado 2020

Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C(3)H(3)NO Family of Isomers

por Alessandrini, Silvia, Melosso, Mattia, Rivilla, Víctor M., Bizzocchi, Luca, Puzzarini, Cristina
Publicado 2023

Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH

por Bizzocchi, Luca, Alessandrini, Silvia, Melosso, Mattia, Rivilla, Víctor M., Puzzarini, Cristina
Publicado 2022

Spectroscopic and Computational Characterization of 2-Aza-1,3-butadiene, a Molecule of Astrochemical Significance

por Jiang, Ningjing, Melosso, Mattia, Bizzocchi, Luca, Alessandrini, Silvia, Guillemin, Jean-Claude, Dore, Luca, Puzzarini, Cristina
Publicado 2022

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

por Lei, Juncheng, Alessandrini, Silvia, Chen, Junhua, Zheng, Yang, Spada, Lorenzo, Gou, Qian, Puzzarini, Cristina, Barone, Vincenzo
Publicado 2020

Hyperfine-Resolved Near-Infrared Spectra of H(2)(17)O

por Melosso, Mattia, Diouf, Meissa L., Bizzocchi, Luca, Harding, Michael E., Cozijn, Frank M. J., Puzzarini, Cristina, Ubachs, Wim
Publicado 2021

4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution

por Potenti, Simone, Spada, Lorenzo, Fusè, Marco, Mancini, Giordano, Gualandi, Andrea, Leonardi, Costanza, Cozzi, Pier Giorgio, Puzzarini, Cristina, Barone, Vincenzo
Publicado 2021

Astrochemistry and Astrobiology: Materials Science in Wonderland?

por d’Ischia, Marco, Manini, Paola, Moracci, Marco, Saladino, Raffaele, Ball, Vincent, Thissen, Helmut, Evans, Richard A., Puzzarini, Cristina, Barone, Vincenzo
Publicado 2019

Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy

por Léon, Iker, Tasinato, Nicola, Spada, Lorenzo, Alonso, Elena R., Mata, Santiago, Balbi, Alice, Puzzarini, Cristina, Alonso, Jose L., Barone, Vincenzo
Publicado 2021

Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran–Formaldehyde Complex

por Li, Xiaolong, Spada, Lorenzo, Alessandrini, Silvia, Zheng, Yang, Lengsfeld, Kevin Gregor, Grabow, Jens‐Uwe, Feng, Gang, Puzzarini, Cristina, Barone, Vincenzo
Publicado 2021

Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides

por Melli, Alessio, Melosso, Mattia, Lengsfeld, Kevin G., Bizzocchi, Luca, Rivilla, Víctor M., Dore, Luca, Barone, Vincenzo, Grabow, Jens-Uwe, Puzzarini, Cristina
Publicado 2022

Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation

por Melosso, Mattia, Melli, Alessio, Spada, Lorenzo, Zheng, Yang, Chen, Junhua, Li, Meng, Lu, Tao, Feng, Gang, Gou, Qian, Dore, Luca, Barone, Vincenzo, Puzzarini, Cristina
Publicado 2020

Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene

por Melli, Alessio, Melosso, Mattia, Bizzocchi, Luca, Alessandrini, Silvia, Jiang, Ningjing, Tonolo, Francesca, Boi, Salvatore, Castellan, Giorgia, Sapienza, Carlotta, Guillemin, Jean-Claude, Dore, Luca, Puzzarini, Cristina
Publicado 2022