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Effect of A-DNA and B-DNA Conformation on the Interplay between Local Excitations and Charge-Transfer States in the Ultrafast Decay of Guanine–Cytosine Stacked Dimers: A Quantum Dynamical Investigation

Mohammad Aarabi, Martha Yaghoubi Jouybari, Qiushuang Xu, Marco Garavelli, Fabrizio Santoro, Roberto Improta
J. Phys. Chem. A, 2025

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Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications

Flavia Aleotti, Lorenzo Soprani, Lucas F. Rodríguez-Almeida, Francesco Calcagno, Fabio Loprete, Ivan Rivalta, Silvia Orlandi, Elisabetta Canè, Marco Garavelli, Irene Conti, Luca Muccioli
Mol. Syst. Des. Eng., 2025

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Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction

Francesco Calcagno, Cristiana Cesari, Anna Gagliardi, Alessandro Messori, Andrea Piazzi, Filippo Tamassia, Marco Garavelli, Fahmi Himo, Rita Mazzoni, Ivan Rivalta
Cell Rep. Phys. Sci., 2024

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Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state

Vishal Kumar Jaiswal, Daniel Aranda Ruiz, Vasilis Petropoulos, Piotr Kabaciński, Francesco Montorsi, Lorenzo Uboldi, Simone Ugolini, Shaul Mukamel, Giulio Cerullo, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Nat. Commun., 2024

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WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation

Alessandro Loreti, Victor Manuel Freixas, Davide Avagliano, Francesco Segatta, Huajing Song, Sergei Tretiak, Shaul Mukamel, Marco Garavelli, Niranjan Govind, Artur Nenov
J. Chem. Theory Comput., 2024

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Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct

Partha Malakar, Samira Gholami, Mohammad Aarabi, Ivan Rivalta, Mordechai Sheves, Marco Garavelli, Sanford Ruhman
Nat. Commun., 2024

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Interlayer Sliding Phonon Drives Phase Transition in the Ph-BTBT-10 Organic Semiconductor

Elena Ferrari, Lorenzo Pandolfi, Guillaume Schweicher, Yves Geerts, Tommaso Salzillo, Matteo Masino, Elisabetta Venuti

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Lattice Dynamics of Quinacridone Polymorphs: A Combined Raman and Computational Approach

Andrea Giunchi, Lorenzo Pandolfi, Raffaele G. Della Valle, Tommaso Salzillo, Elisabetta Venuti, Alberto Girlando

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Engineering plastic phase transitions via solid solutions: the case of “reordering frustration” in ionic plastic crystals of hydroxyquinuclidinium salts

Published new research work from collaboration between Weizmann Insitute of Science, UNIBO and UNITO

Samet Ocak, Rebecca Birolo, Gianluca Carì, Simone Bordignon, Michele R Chierotti, Dario Braga, Roberto Gobetto, Tommaso Salzillo, Elisabetta Venuti, Omer Yaffe, Simone d'Agostino

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Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going

Irene Conti, Giulio Cerullo, Artur Nenov and Marco Garavelli

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Mono- and di-deuterated ammonias: Far-infrared spectra and spectroscopic parameters in the ground state

Elisabetta Canè, Gianfranco Di Lonardo, Luciano Fusina, Filippo Tamassia, Adriana Predoi-Cross

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