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
Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics
Aieta, Chiara, Bertaina, Gianluca, Micciarelli, Marco, Ceotto, Michele
Published in The Journal of chemical physics (07.12.2020)
Published in The Journal of chemical physics (07.12.2020)
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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
Unraveling the molecular mechanisms of color expression in anthocyanins
Rusishvili, Mariami, Grisanti, Luca, Laporte, Sara, Micciarelli, Marco, Rosa, Marta, Robbins, Rebecca J, Collins, Tom, Magistrato, Alessandra, Baroni, Stefano
Published in Physical chemistry chemical physics : PCCP (2019)
Published in Physical chemistry chemical physics : PCCP (2019)
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Pushing the frontiers of first-principles based computer simulations of chemical and biological systems
Brunk, Elizabeth, Ashari, Negar, Athri, Prashanth, Campomanes, Pablo, de Carvalho, F Franco, Curchod, Basile F E, Diamantis, Polydefkis, Doemer, Manuel, Garrec, Julian, Laktionov, Andrey, Micciarelli, Marco, Neri, Marilisa, Palermo, Giulia, Penfold, Thomas J, Vanni, Stefano, Tavernelli, Ivano, Rothlisberger, Ursula
Published in Chimia (01.01.2011)
Published in Chimia (01.01.2011)
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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
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
Timrov, Iurii, Micciarelli, Marco, Rosa, Marta, Calzolari, Arrigo, Baroni, Stefano
Published in Journal of chemical theory and computation (13.09.2016)
Published in Journal of chemical theory and computation (13.09.2016)
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Journal Article
Photophysics and Photochemistry of a DNA–Protein Cross-Linking Model: A Synergistic Approach Combining Experiments and Theory
Micciarelli, Marco, Valadan, Mohammadhassan, Della Ventura, Bartolomeo, Di Fabio, Giovanni, De Napoli, Lorenzo, Bonella, Sara, Röthlisberger, Ursula, Tavernelli, Ivano, Altucci, Carlo, Velotta, Raffaele
Published in The journal of physical chemistry. B (15.05.2014)
Published in The journal of physical chemistry. B (15.05.2014)
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Journal Article
Low-lying excited-states of 5-benzyluracil
MICCIARELLI, Marco, ALTUCCI, Carlo, DELLA VENTURA, Bartolomeo, VELOTTA, Raffaele, TOSA, Valer, GONZALEZ PEREZ, Adan B, PEREZ RODRIGUEZ, Martin, DE LERA, Angel R, BENDE, Attila
Published in Physical chemistry chemical physics : PCCP (01.01.2013)
Published in Physical chemistry chemical physics : PCCP (01.01.2013)
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Low-lying excited-states of 5-benzyluracilElectronic supplementary information (ESI) available. See DOI: 10.1039/c3cp50343g
Micciarelli, Marco, Altucci, Carlo, Ventura, Bartolomeo Della, Velotta, Raffaele, To a, Valer, Pérez, Adán B. Gónzalez, Rodríguez, Martin Pérez, de Lera, Ángel R, Bende, Attila
Year of Publication 24.04.2013
Year of Publication 24.04.2013
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Journal Article
Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
Aieta, Chiara, Bertaina, Gianluca, Micciarelli, Marco, Ceotto, Michele
Published in arXiv.org (07.12.2020)
Published in arXiv.org (07.12.2020)
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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
Anharmonic Vibrational Eigenfunctions and Infrared Spectra from Semiclassical Molecular Dynamics
Micciarelli, Marco, Conte, Riccardo, Suarez, Jaime, Ceotto, Michele
Published in arXiv.org (09.11.2018)
Published in arXiv.org (09.11.2018)
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Paper
Journal Article
Multimodel Approach to the Optical Properties of Molecular Dyes in Solution
Timrov, Iurii, Micciarelli, Marco, Rosa, Marta, Calzolari, Arrigo, Baroni, Stefano
Published in arXiv.org (19.04.2017)
Published in arXiv.org (19.04.2017)
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Journal Article