AIETA, CHIARA DONATELLA
AIETA, CHIARA DONATELLA
Dipartimento di Chimica
A quantum approximate method for the calculation of thermal reaction rate constants
2016 C.D. Aieta, M. Ceotto
A quantum approximate method for the calculation of thermal reaction rate constants
2016 C.D. Aieta, M. Ceotto
A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral
2017 C. Aieta, M. Ceotto
A semiclassical route to the calculation of IR spectra
2023 C. Lanzi, C. Aieta, M. Ceotto, R. Conte
An efficient computational approach for the calculation of the vibrational density of states
2016 F. Gabas, C.D. Aieta, M. Ceotto
An Efficient Computational Approach for the Calculation of the Vibrational Density of States
2016 C.D. Aieta, F. Gabas, M. Ceotto
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
2020 C. Aieta, M. Micciarelli, G. Bertaina, 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
Coupled Cluster Semiclassical Estimates of Experimental Reaction Rates: The Interconversion of Glycine Conformer VIp to Ip
2023 G. Mandelli, L. Corneo, C. Aieta
Doped nano-titania: theoretical insight into structure-property relationships
2014 M. Ceotto, L. LO PRESTI, L. Loconte, D. Meroni, L. Falciola, V. Pifferi, G. Soliveri, G. Cappelletti, C.D. Aieta, R.G. Acres, S. Ardizzone
Fighting the curse of dimensionality with semiclassical approaches in reaction rate theory
2022 C. Aieta, G. Mandelli, F. Gabas, 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
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
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
Improved semiclassical dynamics through adiabatic switching trajectory sampling
2019 R. Conte, L. Parma, C. Aieta, A. Rognoni, M. Ceotto
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
Parallel Implementation of Anharmonic Constants to Speedup Semiclassical Transition State Theory Rate Constant Calculations
2021 G. Mandelli, C.D. Aieta, M. Ceotto
Parallel Implementation of Semiclassical Transition State Theory
2019 C. Aieta, F. Gabas, M. Ceotto
Parallel Implementation of Semiclassical Transition State Theory and its application to high-dimensional tunneling reactions
2019 C. Aieta, F. Gabas, M. Ceotto
Quantum and Semiclassical Methods for Molecular Rate Constants and Vibrational Spectra Calculations
2017 M. Ceotto, C. Aieta, F. Gabas, G. Di Liberto, R. Conte