Sfoglia per Autore
Parallel Implementation of Anharmonic Constants to Speedup Semiclassical Transition State Theory Rate Constant Calculations
2021 G. Mandelli, C.D. Aieta, M. Ceotto
Quantum nuclear densities from semiclassical on-the-fly molecular dynamics
2021 C. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto
Quantum nuclear densities from semiclassical on-the-fly molecular dynamics
2021 C. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto
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
Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory
2022 G. Mandelli, C.D. Aieta, 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
The complex vibrational spectrum of proline explained through the adiabatically switched semiclassical initial value representation
2022 G. Botti, C.D. Aieta, R. Conte
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
Quantum nuclear densities from semiclassical on-the-fly molecular dynamics
2022 C.D. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto
Fighting the curse of dimensionality with semiclassical approaches in reaction rate theory
2022 C. Aieta, G. Mandelli, F. Gabas, 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
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
A semiclassical route to the calculation of IR spectra
2023 C. Lanzi, C. Aieta, M. Ceotto, R. Conte
Semiclassical vibrational spectroscopy from small molecules to solvated biomolecules
2023 R. Conte, C. Lanzi, G. Botti, G. Mandelli, D. Moscato, C. Aieta, M. Ceotto
Using AS SCIVR to understand Proline vibrational spectrum
2023 G. Botti, C.D. Aieta, M. Ceotto, R. Conte
Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip
2023 G. Mandelli, L. Corneo, C. Aieta
Semiclassical investigation of nuclear quantum effects in chemical kinetics and vibrational spectroscopy
2023 C.D. Aieta
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