Sfoglia per Autore
Halogen-bonding interactions with pi systems: CCSD(T), MP2 and DFT calculations
2012 A. Forni, S. Pieraccini, S. Rendine, F. Gabas, M. Sironi
An Efficient Computational Approach for the Calculation of the Vibrational Density of States
2016 C.D. Aieta, F. Gabas, M. Ceotto
An efficient computational approach for the calculation of the vibrational density of states
2016 F. Gabas, C.D. Aieta, M. Ceotto
Simulating Vibrational Spectra of Variously-sized Molecules via Multiple Coherent Time Averaging Semiclassical Initial Value Representation
2016 R. Conte, G. Di Liberto, F. Gabas, M. Ceotto
A semiclassical investigation of glycine vibrational frequencies
2016 R. Conte, F. Gabas, M. Ceotto
Semiclassical Dynamics: A Viable Route to Molecular Spectroscopy
2017 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
Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems
2017 M. Ceotto, R. Conte, G. Di Liberto, F. Gabas
Quantum and Semiclassical Methods for Molecular Rate Constants and Vibrational Spectra Calculations
2017 M. Ceotto, C. Aieta, F. Gabas, G. Di Liberto, R. Conte
Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems
2017 M. Ceotto, R. Conte, G.D. Liberto, F. Gabas, M. Buchholz, C. Aieta
Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems
2017 M. Ceotto, G. Di Liberto, F. Gabas, R. Conte, M. Buchholz
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
Semiclassical vibrational spectroscopy : the importance of quantum anharmonicity in supra-molecular systems
2018 R. Conte, G. Di Liberto, F. Gabas, 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
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
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
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
Semiclassical Methods for Spectroscopic Calculations of High Dimensional Molecular Systems
2018 M. Ceotto, R. Conte, G. DI LIBERTO, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, G. Bertaina, J. SUAREZ CORUJO
Protonated glycine supramolecular systems: The need for quantum dynamics
2018 F. Gabas, G. Di Liberto, R. Conte, M. Ceotto
Semiclassical Molecular Dynamics for Spectroscopic Calculations of Complex Systems
2019 M. Ceotto, R. Conte, G. Di Liberto, F. Gabas, M. Buchholz, F. Grossmann, M. Micciarelli, G. Bertaina, J. Suarez Corujo
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