MENDOLICCHIO, Marco
MENDOLICCHIO, Marco
Classe di Scienze
Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)
2021 Yang, Qin; Mendolicchio, Marco; Barone, Vincenzo; Bloino, Julien
Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach
2024 Lazzari, Federico; Mendolicchio, Marco; Barone, Vincenzo
Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)
2024 Uribe, Lina; Lazzari, Federico; Di Grande, Silvia; Crisci, Luigi; Mendolicchio, Marco; Barone, Vincenzo
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol
2024 Uribe, Lina; Di Grande, Silvia; Crisci, Luigi; Lazzari, Federico; Mendolicchio, Marco; Barone, Vincenzo
Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12)
2023 Barone, Vincenzo; Di Grande, Silvia; Lazzari, Federico; Mendolicchio, Marco
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
DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline
2023 Barone, Vincenzo; Uribe Grajales, Lina Marcela; Di Grande, Silvia; Lazzari, Federico; Mendolicchio, Marco
EXPLORING A CHEMICAL ROUTE FOR THE FORMATION OF STABLE ANIONS OF POLYYNES [CnH−(n= 2, 4)] IN MOLECULAR CLOUDS
2016 Gianturco, F. A.; Satta, M.; Mendolicchio, Marco; Palazzetti, Federico; Piserchia, Andrea; Barone, Vincenzo; Wester, R.
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups
2021 Mendolicchio, M.; Bloino, J.; Barone, V.
Harnessing the power of curvilinear internal coordinates : from molecular structure prediction to vibrational spectroscopy
2023 Mendolicchio, Marco
Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates
2022 Mendolicchio, M.; Bloino, J.; Barone, V.
Reduced Cost Computation and Exploitation of Accurate Radial Interaction Potentials for Barrier-Less Processes
2024 Crisci, Luigi; Ballotta, Bernardo; Mendolicchio, Marco; Barone, Vincenzo
Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection
2018 Melli, Alessio; Melosso, Mattia; Tasinato, Nicola; Bosi, Giulio; Spada, Lorenzo; Bloino, Julien; Mendolicchio, Marco; Dore, Luca; Barone, Vincenzo; Puzzarini, Cristina
Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy
2024 Xie, Fan; Mendolicchio, Marco; Omarouayache, Wafaa; Murugachandran, S Indira; Lei, Juncheng; Gou, Qian; Sanz, M Eugenia; Barone, Vincenzo; Schnell, Melanie
Structural features of the carbon–sulfur chemical bond: a semi-experimental perspective
2016 Penocchio, Emanuele; Mendolicchio, Marco; Tasinato, Nicola; Barone, Vincenzo
Systematic Study on the Absorption Features of Interstellar Ices in the Presence of Impurities
2020 Gorai, P.; Sil, M.; Das, A.; Sivaraman, B.; Chakrabarti, S. K.; Ioppolo, S.; Puzzarini, C.; Kanuchova, Z.; Dawes, A.; Mendolicchio, M.; Mancini, G.; Barone, V.; Nakatani, N.; Shimonishi, T.; Mason, N.
Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine
2019 Mendolicchio, M.; Baiardi, A.; Fronzoni, G.; Stener, M.; Grazioli, C.; De Simone, M.; Barone, V.
Towards the SMART workflow system for computational spectroscopy
2018 Licari, D.; Fusè, M.; Salvadori, A.; Tasinato, N.; Mendolicchio, M.; Mancini, G.; Barone, V.
Unveiling the Sulfur–Sulfur Bridge : Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond
2018 Obenchain, Daniel A.; Spada, Lorenzo; Alessandrini, Silvia; Rampino, Sergio; Herbers, Sven; Tasinato, Nicola; Mendolicchio, Marco; Kraus, Peter; Gauss, Jürgen; Puzzarini, Cristina; Grabow, Jens-Uwe; Barone, Vincenzo