Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study
Santoro, Fabrizio, Lami, Alessandro, Improta, Roberto, Bloino, Julien, Barone, Vincenzo
Published in The Journal of chemical physics (14.06.2008)
Published in The Journal of chemical physics (14.06.2008)
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Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function
Humeniuk, Alexander, Bužančić, Margarita, Hoche, Joscha, Cerezo, Javier, Mitrić, Roland, Santoro, Fabrizio, Bonačić-Koutecký, Vlasta
Published in The Journal of chemical physics (07.02.2020)
Published in The Journal of chemical physics (07.02.2020)
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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
Santoro, Fabrizio, Lami, Alessandro, Improta, Roberto, Barone, Vincenzo
Published in The Journal of chemical physics (14.05.2007)
Published in The Journal of chemical physics (14.05.2007)
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Journal Article
Chirality Amplified: Long, Discrete Helicene Nanoribbons
Xiao, Xiao, Pedersen, Stephan K, Aranda, Daniel, Yang, Jingjing, Wiscons, Ren A, Pittelkow, Michael, Steigerwald, Michael L, Santoro, Fabrizio, Schuster, Nathaniel J, Nuckolls, Colin
Published in Journal of the American Chemical Society (20.01.2021)
Published in Journal of the American Chemical Society (20.01.2021)
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Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene
Aleotti, Flavia, Aranda, Daniel, Yaghoubi Jouybari, Martha, Garavelli, Marco, Nenov, Artur, Santoro, Fabrizio
Published in The Journal of chemical physics (14.03.2021)
Published in The Journal of chemical physics (14.03.2021)
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Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
Avila Ferrer, Francisco J, Cerezo, Javier, Stendardo, Emiliano, Improta, Roberto, Santoro, Fabrizio
Published in Journal of chemical theory and computation (09.04.2013)
Published in Journal of chemical theory and computation (09.04.2013)
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The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute-Solvent Interactions and Non-Adiabatic Couplings
Xu, Qiushuang, Liu, Yanli, Wang, Meishan, Cerezo, Javier, Improta, Roberto, Santoro, Fabrizio
Published in Molecules (Basel, Switzerland) (01.03.2023)
Published in Molecules (Basel, Switzerland) (01.03.2023)
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Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg–Teller Effects
Santoro, Fabrizio, Cappelli, Chiara, Barone, Vincenzo
Published in Journal of chemical theory and computation (14.06.2011)
Published in Journal of chemical theory and computation (14.06.2011)
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Journal Article
Origin of Chiroptic Amplification in Perylene-Diimide Helicenes
Aranda, Daniel, Schuster, Nathaniel J, Xiao, Xiao, Ávila Ferrer, Francisco J, Santoro, Fabrizio, Nuckolls, Colin
Published in Journal of physical chemistry. C (04.02.2021)
Published in Journal of physical chemistry. C (04.02.2021)
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Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry
Frutos, Luis Manuel, Andruniów, Tadeusz, Santoro, Fabrizio, Ferré, Nicolas, Olivucci, Massimo
Published in Proceedings of the National Academy of Sciences - PNAS (08.05.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (08.05.2007)
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Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum-Classical Vibronic Approaches-Application to Coumarin C153 in Methanol
Cerezo, Javier, Gao, Sheng, Armaroli, Nicola, Ingrosso, Francesca, Prampolini, Giacomo, Santoro, Fabrizio, Ventura, Barbara, Pastore, Mariachiara
Published in Molecules (Basel, Switzerland) (05.05.2023)
Published in Molecules (Basel, Switzerland) (05.05.2023)
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Journal Article
Author Correction: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state
Jaiswal, Vishal Kumar, Aranda Ruiz, Daniel, Petropoulos, Vasilis, Kabaciński, Piotr, Montorsi, Francesco, Uboldi, Lorenzo, Ugolini, Simone, Mukamel, Shaul, Cerullo, Giulio, Garavelli, Marco, Santoro, Fabrizio, Nenov, Artur
Published in Nature communications (10.09.2024)
Published in Nature communications (10.09.2024)
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Journal Article
Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state
Jaiswal, Vishal Kumar, Aranda Ruiz, Daniel, Petropoulos, Vasilis, Kabaciński, Piotr, Montorsi, Francesco, Uboldi, Lorenzo, Ugolini, Simone, Mukamel, Shaul, Cerullo, Giulio, Garavelli, Marco, Santoro, Fabrizio, Nenov, Artur
Published in Nature communications (08.06.2024)
Published in Nature communications (08.06.2024)
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Journal Article
Vibronic Coupling Explains the Different Shape of Electronic Circular Dichroism and of Circularly Polarized Luminescence Spectra of Hexahelicenes
Liu, Yanli, Cerezo, Javier, Mazzeo, Giuseppe, Lin, Na, Zhao, Xian, Longhi, Giovanna, Abbate, Sergio, Santoro, Fabrizio
Published in Journal of chemical theory and computation (14.06.2016)
Published in Journal of chemical theory and computation (14.06.2016)
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