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The Journal of Chemical Physics|March 20, 2026
Mechanical and electrical anharmonicity in the infrared spectra of graphene fragments: From planar polycyclic aromatic hydrocarbons to buckybowlsVincenzo Barone, Luigi Crisci, Silvia Di Grande, et al.
The Journal of Physical Chemistry. A|January 6, 2025
Structures and Rotational Constants of Monocyclic Monoterpenes at DFT Cost by Pisa Composite Schemes and Vibrational Perturbation TheoryFederico Lazzari, Lina Uribe, Silvia Di Grande, et al.
The Journal of Physical Chemistry. A|September 4, 2023
DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and ProlineVincenzo Barone, Lina Marcela Uribe Grajales, Silvia Di Grande, et al.
The Journal of Physical Chemistry. A|March 26, 2024
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and EstriolLina Uribe, Silvia Di Grande, Luigi Crisci, et al.
Physical Chemistry Chemical Physics : PCCP|October 17, 2018
Towards the SMART workflow system for computational spectroscopyDaniele Licari, Marco Fusè, Andrea Salvadori, et al.
The Journal of Physical Chemistry. A|July 7, 2026
Mode-Selective Dual-Level Vibrational Perturbation Theory Assisted by Machine Learning for Rotational and Vibrational Spectra of Benzoic Acid and AspirinVincenzo Barone, Joel Bowman, Luigi Crisci, et al.
The Journal of Chemical Physics|October 3, 2019
Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridineMarco Mendolicchio, Alberto Baiardi, Giovanna Fronzoni, et al.
Physical Chemistry Chemical Physics : PCCP|July 24, 2025
Computational efficiency meets spectroscopic accuracy: an unsupervised workflow for equilibrium geometries and vibrational effects in gas-phase prebiotic moleculesMarco Mendolicchio, Lina Uribe, Federico Lazzari, et al.
The Journal of Physical Chemistry Letters|June 18, 2025
From Norbornadiene to Norcamphor and Camphor: Reduced-Cost Semiexperimental Structural Refinement from Limited Isotopologue DataLina Uribe, Marco Mendolicchio, Sofia Municio, et al.
Angewandte Chemie (International Ed. in English)|July 10, 2024
Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational SpectroscopyFan Xie, Marco Mendolicchio, Wafaa Omarouayache, et al.
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