GABAS, FABIO
GABAS, FABIO
Dipartimento di Chimica
A semiclassical investigation of glycine vibrational frequencies
2016 R. Conte, F. Gabas, M. Ceotto
Ab-initio and force field molecular dynamics applied to vibrational spectroscopy: the case of Deoxyguanosine and Ac-Phe-Met-NH2
2018 F. Gabas, R. Conte, M. Ceotto
An effective semiclassical approach to IR spectroscopy
2019 M. Micciarelli, F. Gabas, R. Conte, M. Ceotto
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 calculations of vibrational spectra for molecular adsorbates : A divide-and-conquer semiclassical molecular dynamics approach
2021 M. Cazzaniga, M. Micciarelli, F. Moriggi, A.N. Mahmoud, F. Gabas, M. Ceotto
Anharmonic calculations of vibrational spectra for molecular adsorbates : A divide-and-conquer semiclassical molecular dynamics approach
2021 M. Cazzaniga, M. Micciarelli, F. Gabas, F. Finocchi, M. Ceotto
Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach
2020 M. Cazzaniga, M. Micciarelli, F. Moriggi, A. Mahmoud, F. Gabas, M. Ceotto
Deoxyguanosine and Ac-Phe-Met-NH2 vibrational spectra: a comparison between ab-initio and force field molecular dynamics
2018 F. Gabas, R. Conte, M. Ceotto
Divide-and-Conquer Semiclassical Dynamics: A Viable Method for Vibrational Spectra Calculations of High Dimensional and Anharmonic Molecular Systems
2018 G. DI LIBERTO, F. Gabas, R. Conte, M. Ceotto
Divide-and-Conquer Semiclassical Dynamics: A Viable Route for Spectroscopic Calculations of High Dimensional Molecular Systems
2018 G. DI LIBERTO, R. Conte, F. Gabas, M. Ceotto
Fighting the curse of dimensionality with semiclassical approaches in reaction rate theory
2022 C. Aieta, G. Mandelli, F. Gabas, M. Ceotto
Halogen-bonding interactions with pi systems: CCSD(T), MP2 and DFT calculations
2012 A. Forni, S. Pieraccini, S. Rendine, F. Gabas, M. Sironi
IMPLEMENTATION OF SEMICLASSICAL THEORIES FOR SPECTROSCOPY
2019 F. Gabas
Investigating molecular quantum vibrational frequencies with semiclassical dynamics: theory and application to systems of astrochemical interest
2018 R. Conte, F. Gabas, G. DI LIBERTO, M. Ceotto
On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum
2017 F. Gabas, R. Conte, 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
Protonated glycine supramolecular systems: The need for quantum dynamics
2018 F. Gabas, G. Di Liberto, R. Conte, 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