Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities
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Author(s):
Riccardo Conte; Chiara Aieta; Giacomo Botti; Marco Cazzaniga; Michele Gandolfi; Cecilia Lanzi; Giacomo Mandelli; Davide Moscato; Michele Ceotto
Published in:
Theoretical Chemistry Accounts, 2023, ISSN 1432-2234
Publisher:
Springer
DOI:
10.1007/s00214-023-02993-y
Investigating the Spectroscopy of the Gas Phase Guanine−Cytosine Pair: Keto versus Enol Configurations
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Author(s):
Giacomo Botti, Michele Ceotto, and Riccardo Conte
Published in:
The Journal of Physical Chemistry Letters, 2023, ISSN 1948-7185
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpclett.3c02073
Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region
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Author(s):
Barbiero, Davide; Bertaina, Gianluca; Ceotto, Michele; Conte, Riccardo
Published in:
Journal of Physical Chemistry A, 2023, ISSN 1520-5215
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpca.3c02902
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings
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Author(s):
Michele Gandolfi and Michele Ceotto
Published in:
Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Publisher:
American Chemical Society
DOI:
10.1021/acs.jctc.3c00553
Unraveling Water Solvation Effects with Quantum Mechanics/ Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
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Author(s):
Davide Moscato, Giacomo Mandelli, Mattia Bondanza, Filippo Lipparini, Riccardo Conte, Benedetta Mennucci, and Michele Ceotto
Published in:
Journal of the American Chemical Society, 2024, ISSN 0002-7863
Publisher:
American Chemical Society
DOI:
10.1021/jacs.3c12700
