AIETA, CHIARA DONATELLA
AIETA, CHIARA DONATELLA
Dipartimento di Chimica
Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems
2025 R. Conte, G. Mandelli, G. Botti, D. Moscato, C. Lanzi, M. Cazzaniga, C. Aieta, M. Ceotto
A Perspective on the Investigation of Spectroscopy and Kinetics of Complex Molecular Systems with Semiclassical Approaches
2024 R. Conte, C. Aieta, M. Cazzaniga, M. Ceotto
A time averaged semiclassical approach to IR spectroscopy
2024 C. Lanzi, C. Aieta, M. Ceotto, R. Conte
Eludicating Heavy‐Atom‐Tunneling Kinetics in the Cope Rearrangement of Semibullvalene
2024 F. Angiolari, G. Mandelli, S. Huppert, C. Aieta, R. Spezia
Semiclassical reaction rate constant calculations: investigation of anharmonicity and quantum effects
2024 C. Aieta, M. Ceotto, A.E. Pollak
Is Quantum Above-Barrier Reflection Important for Molecular Barrier Crossing Rates?
2024 C. Aieta, M. Ceotto, E. Pollak
A web platform for time averaged Fourier transform of autocorrelated data
2024 M. Gandolfi, D. Moscato, C. Aieta, M. Pindaro, E. Campana, S. Valtolina, 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
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
Semiclassical investigation of nuclear quantum effects in chemical kinetics and vibrational spectroscopy
2023 C.D. Aieta
Using AS SCIVR to understand Proline vibrational spectrum
2023 G. Botti, C.D. Aieta, M. Ceotto, R. Conte
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
MultiWell-2020 software suite
2023 J.R. Barker, T.L. Nguyen, J.F. Stanton, C. Aieta, M. Ceotto, F. Gabas, G. Mandelli, T.J.D. Kumar, C.G.L. Li, L.L. Lohr, A. Maranzana, N.F. Ortiz, J.M. Preses, J.M. Simmie, J.A. Sonk, P.J. Stimac
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
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
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
The complex vibrational spectrum of proline explained through the adiabatically switched semiclassical initial value representation
2022 G. Botti, C.D. Aieta, R. Conte