Sfoglia per Autore
Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide
2020 M. Gandolfi, A. Rognoni, C.D. Aieta, R. Conte, M. Ceotto
Semiclassical Molecular Dynamics for Spectroscopic Calculations
2021 M. Ceotto, R. Conte, C.D. Aieta, F. Gabas, G. Bertaina, M. Cazzaniga, A. Rognoni, M. Micciarelli, M. Gandolfi, G. Botti
Semiclassical Initial Value Representation Molecular Dynamics for Spectroscopy
2021 R. Conte, C.D. Aieta, F. Gabas, G. Bertaina, M. Cazzaniga, A. Rognoni, M. Gandolfi, G. Botti, G. Mandelli, D. Moscato, C. Lanzi, M. Ceotto
Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics
2021 M. Gandolfi, M. Ceotto
Functional groups in chemistry: molecular dynamics experiments
2022 M. Gandolfi, M. Ceotto
Semiclassical Vibrational Spectroscopy with approximate Hessians: Application to 46 atoms molecule
2022 M. Gandolfi, M. Ceotto
Semiclassical Molecular Dynamics for Spectroscopy
2022 R. Conte, C. Aieta, F. Gabas, G. Bertaina, M. Cazzaniga, A. Rognoni, M. Gandolfi, G. Botti, G. Mandelli, G. DI LIBERTO, M. Micciarelli, D. Moscato, C. Lanzi, M. Ceotto
Semiclassical Molecular Dynamics as a useful tool for Nuclear Spectroscopy
2022 R. Conte, C. Aieta, F. Gabas, G. Bertaina, M. Cazzaniga, A. Rognoni, M. Gandolfi, G. Botti, G. Mandelli, D. Moscato, C. Lanzi, M. Ceotto
Implementations of Semiclassical Approximations for Spectroscopic and Vibrational Eigenfunction Calculations
2022 R. Conte, C.D. Aieta, F. Gabas, G. Bertaina, M. Cazzaniga, A. Rognoni, M. Gandolfi, G. Botti, D. Moscato, C. Lanzi, M. Ceotto
Functional groups in chemistry: molecular dynamics experiments
2022 M. Gandolfi, M. Ceotto
Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: A molecular tale of two cities
2023 R. Conte, C. Aieta, G. Botti, M. Cazzaniga, M. Gandolfi, C. Lanzi, G. Mandelli, D. Moscato, M. Ceotto
From anharmonicity to Nuclear Quantum Effects in medium and large sized molecular systems
2023 D. Moscato, R. Conte, C. Aieta, G. Botti, M. Cazzaniga, M. Gandolfi, C. Lanzi, G. Mandelli, M. Ceotto
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings
2023 M. Gandolfi, M. Ceotto
DEVELOPMENT OF ALGORITHMS FOR CLASSICAL AND SEMICLASSICAL DYNAMICS
2024 M. Gandolfi
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