Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics
Gabas, Fabio, Di Liberto, Giovanni, Ceotto, Michele
Published in The Journal of chemical physics (14.06.2019)
Published in The Journal of chemical physics (14.06.2019)
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Journal Article
An effective semiclassical approach to IR spectroscopy
Micciarelli, Marco, Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Published in The Journal of chemical physics (14.05.2019)
Published in The Journal of chemical physics (14.05.2019)
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Journal Article
Semiclassical vibrational spectroscopy with Hessian databases
Conte, Riccardo, Gabas, Fabio, Botti, Giacomo, Zhuang, Yu, Ceotto, Michele
Published in The Journal of chemical physics (28.06.2019)
Published in The Journal of chemical physics (28.06.2019)
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Journal Article
Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach
Cazzaniga, Marco, Micciarelli, Marco, Moriggi, Francesco, Mahmoud, Agnes, Gabas, Fabio, Ceotto, Michele
Published in The Journal of chemical physics (14.03.2020)
Published in The Journal of chemical physics (14.03.2020)
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Journal Article
On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum
Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Published in Journal of chemical theory and computation (13.06.2017)
Published in Journal of chemical theory and computation (13.06.2017)
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Journal Article
Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields
Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Published in Journal of chemical theory and computation (09.06.2020)
Published in Journal of chemical theory and computation (09.06.2020)
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Journal Article
Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation
Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Published in The journal of physical chemistry letters (10.02.2022)
Published in The journal of physical chemistry letters (10.02.2022)
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Journal Article
Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption
Cazzaniga, Marco, Micciarelli, Marco, Gabas, Fabio, Finocchi, Fabio, Ceotto, Michele
Published in Journal of physical chemistry. C (28.07.2022)
Published in Journal of physical chemistry. C (28.07.2022)
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Journal Article
Parallel Implementation of Semiclassical Transition State Theory
Aieta, Chiara, Gabas, Fabio, Ceotto, Michele
Published in Journal of chemical theory and computation (09.04.2019)
Published in Journal of chemical theory and computation (09.04.2019)
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Journal Article
Protonated glycine supramolecular systems: the need for quantum dynamics
Gabas, Fabio, Di Liberto, Giovanni, Conte, Riccardo, Ceotto, Michele
Published in Chemical science (Cambridge) (07.11.2018)
Published in Chemical science (Cambridge) (07.11.2018)
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Journal Article
Protonated glycine supramolecular systems: the need for quantum dynamicsElectronic supplementary information (ESI) available: Computational setup; geometries, harmonic frequencies and semiclassical vibrational levels of the systems investigated; description of the theory. See DOI: 10.1039/c8sc03041c
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Journal Article
Protonated glycine supramolecular systems: the need for quantum dynamics† †Electronic supplementary information (ESI) available: Computational setup; geometries, harmonic frequencies and semiclassical vibrational levels of the systems investigated; description of the theory. See DOI: 10.1039/c8sc03041c
Gabas, Fabio, Di Liberto, Giovanni, Conte, Riccardo, Ceotto, Michele
Published in Chemical science (Cambridge) (17.09.2018)
Published in Chemical science (Cambridge) (17.09.2018)
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Journal Article
Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules
Schwaab, Gerhard, Pérez de Tudela, Ricardo, Mani, Devendra, Pal, Nitish, Roy, Tarun Kumar, Gabas, Fabio, Conte, Riccardo, Durán Caballero, Laura, Ceotto, Michele, Marx, Dominik, Havenith, Martina
Published in Physical review letters (21.01.2022)
Published in Physical review letters (21.01.2022)
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Journal Article
Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations
Forni, Alessandra, Pieraccini, Stefano, Rendine, Stefano, Gabas, Fabio, Sironi, Maurizio
Published in Chemphyschem (21.12.2012)
Published in Chemphyschem (21.12.2012)
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Journal Article
Halogen-Bonding Interactions with [pi] Systems: CCSD(T), MP2, and DFT Calculations
ni, Alessandra, Pieraccini, Stefano, Rendine, Stefano, Gabas, Fabio, Sironi, Maurizio
Published in Chemphyschem (21.12.2012)
Published in Chemphyschem (21.12.2012)
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Journal Article
Semiclassical vibrational spectroscopy with Hessian databases
Conte, Riccardo, Gabas, Fabio, Botti, Giacomo, Zhuang, Yu, Ceotto, Michele
Published in arXiv.org (01.07.2019)
Published in arXiv.org (01.07.2019)
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Journal Article
An Effective Semiclassical Approach to IR Spectroscopy
Micciarelli, Marco, Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Published in arXiv.org (14.05.2019)
Published in arXiv.org (14.05.2019)
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Journal Article