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Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry.
J Chem Theory Comput. 2021 Nov 9;17(11):7290-7311. doi: 10.1021/acs.jctc.1c00788. Epub 2021 Oct 20.
J Chem Theory Comput. 2021.
PMID: 34666488
Free PMC article.
Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene.
Gambi A , Pietropolli Charmet A , Stoppa P , Tasinato N , Ceselin G , Barone V .
Gambi A , et al. Among authors: ceselin g.
Phys Chem Chem Phys. 2019 Feb 13;21(7):3615-3625. doi: 10.1039/c8cp04888f.
Phys Chem Chem Phys. 2019.
PMID: 30318548
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Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals.
Barone V, Ceselin G, Fusè M, Tasinato N.
Barone V, et al. Among authors: ceselin g.
Front Chem. 2020 Oct 23;8:584203. doi: 10.3389/fchem.2020.584203. eCollection 2020.
Front Chem. 2020.
PMID: 33195078
Free PMC article.
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The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122.
Pietropolli Charmet A, Ceselin G, Stoppa P, Tasinato N.
Pietropolli Charmet A, et al. Among authors: ceselin g.
Molecules. 2022 Jan 24;27(3):748. doi: 10.3390/molecules27030748.
Molecules. 2022.
PMID: 35164013
Free PMC article.
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Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection.
Ceselin G, Salta Z, Bloino J, Tasinato N, Barone V.
Ceselin G, et al.
J Phys Chem A. 2022 Apr 21;126(15):2373-2387. doi: 10.1021/acs.jpca.2c01419. Epub 2022 Apr 6.
J Phys Chem A. 2022.
PMID: 35384666
Free PMC article.
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In Vitro and In Silico Vibrational-Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123.
Tasinato N, Pietropolli Charmet A, Ceselin G, Salta Z, Stoppa P.
Tasinato N, et al. Among authors: ceselin g.
J Phys Chem A. 2022 Aug 18;126(32):5328-5342. doi: 10.1021/acs.jpca.2c04680. Epub 2022 Aug 5.
J Phys Chem A. 2022.
PMID: 35930010
Free PMC article.
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Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach.
Barone V, Ceselin G, Lazzari F, Tasinato N.
Barone V, et al. Among authors: ceselin g.
J Phys Chem A. 2023 Jun 22;127(24):5183-5192. doi: 10.1021/acs.jpca.3c01617. Epub 2023 Jun 7.
J Phys Chem A. 2023.
PMID: 37285168
Free PMC article.
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