| 1 |
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry
Alonso ER, Fuse M, Leon I, Puzzarini C, Alonso JL, Barone V
Journal of Physical Chemistry A, 125(10), 2121, 2021 |
| 2 |
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation
Melosso M, Melli A, Spada L, Zheng Y, Chen JH, Li M, Lu T, Feng G, Gou Q, Dore L, Barone V, Puzzarini C
Journal of Physical Chemistry A, 124(7), 1372, 2020 |
| 3 |
Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol
Paoloni L, Mazzeo G, Longhi G, Abbate S, Fuse M, Bloino J, Barone V
Journal of Physical Chemistry A, 124(5), 1011, 2020 |
| 4 |
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "Hidden" Routes to Cresols and Benzaldehyde
Salta Z, Kosmas AM, Segovia ME, Kieninger M, Tasinato N, Barone V, Ventura ON
Journal of Physical Chemistry A, 124(28), 5917, 2020 |
| 5 |
Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy
Puzzarini C, Bloino J, Tasinato N, Barone V
Chemical Reviews, 119(13), 8131, 2019 |
| 6 |
Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl
Salta Z, Kosmas AM, Ventura ON, Barone V
Journal of Physical Chemistry A, 123(10), 1983, 2019 |
| 7 |
Unbiased Determination of Absolute Configurations by vis-a-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone
Fuse M, Mazzeo G, Longhi G, Abbate S, Masi M, Evidente A, Puzzarini C, Barone V
Journal of Physical Chemistry B, 123(43), 9230, 2019 |
| 8 |
Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces
Zanetti-Polzi L, Biswas AD, Del Galdo S, Barone V, Daidone I
Journal of Physical Chemistry B, 123(30), 6474, 2019 |
| 9 |
Voltage stabilization of Sn-doped anatase for Li-ion battery applications predicted by DFT calculations
Barone V, Fahlman B, Ding Y
Materials Chemistry and Physics, 227, 347, 2019 |
| 10 |
Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(111)
Schiavo E, Munoz-Garcia AB, Barone V, Vittadini A, Casarin M, Forrer D, Pavone M
Chemical Physics Letters, 693, 28, 2018 |
