Marco Garavelli (M Garavelli)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 87

Top Topics

Density Functional Theory

Polycyclic Aromatic Hydrocarbons

Molecular Dynamics

Energy Transfer

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Nature communications

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Partha Malakar, Samira Gholami, Mohammad Aarabi, Ivan Rivalta, Mordechai Sheves, Marco Garavelli, Sanford Ruhman
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct. Nature communications 15 (1) (2024)
Partha Malakar, Samira Gholami, Mohammad Aarabi, Ivan Rivalta, Mordechai Sheves, Marco Garavelli, Sanford Ruhman
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct. Nature communications 15 (1) (2024)
Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
Modeling solvent effects and convergence of 31 P-NMR shielding calculations with COBRAMM. Journal of computational chemistry 45 (18) (2024)
Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré
Modeling pH-Dependent Biomolecular Photochemistry. Journal of chemical theory and computation 20 (2) (2024)
Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré
Modeling pH-Dependent Biomolecular Photochemistry. Journal of chemical theory and computation (2024)
Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
Modeling solvent effects and convergence of 31 P-NMR shielding calculations with COBRAMM. Journal of computational chemistry 45 (18) (2024)
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
Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state. Nature communications 15 (1) (2024)
Alessandro Loreti, Victor Manuel Freixas, Davide Avagliano, Francesco Segatta, Huajing Song, Sergei Tretiak, Shaul Mukamel, Marco Garavelli, Niranjan Govind, Artur Nenov
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation. Journal of chemical theory and computation (2024)
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
Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state. Nature communications 15 (1) (2024)
Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano, Ivan Rivalta
Modeling solvent effects and convergence of 31 P-NMR shielding calculations with COBRAMM. Journal of computational chemistry (2024)
Partha Malakar, Samira Gholami, Mohammad Aarabi, Ivan Rivalta, Mordechai Sheves, Marco Garavelli, Sanford Ruhman
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct. Nature communications 15 (1) (2024)
Elisa Pieri, Oliver Weingart, Miquel Huix-Rotllant, Vincent Ledentu, Marco Garavelli, Nicolas Ferré
Modeling pH-Dependent Biomolecular Photochemistry. Journal of chemical theory and computation 20 (2) (2024)
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
Author Correction: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state. Nature communications 15 (1) (2024)
Alessandro Loreti, Victor Manuel Freixas, Davide Avagliano, Francesco Segatta, Huajing Song, Sergei Tretiak, Shaul Mukamel, Marco Garavelli, Niranjan Govind, Artur Nenov
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation. Journal of chemical theory and computation 20 (11) (2024)
Mario Taddei, Marco Garavelli, Saeed Amirjalayer, Irene Conti, Artur Nenov
Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy. Molecules (Basel, Switzerland) 28 (2) (2023)
Mohammad Aarabi, Daniel Aranda Ruiz, Samira Gholami, Santosh Kumar Meena, Frederic Lerouge, Yann Bretonniere, Ilke Gürol, Patrice Baldeck, Stephane Parola, Fabienne Dumoulin, Javier Cerezo, Marco Garavelli, Fabrizio Santoro, Ivan Rivalta
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes. Journal of chemical theory and computation (2023)
Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Francesco Montorsi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol. Journal of chemical theory and computation 20 (1) (2023)
Mario Taddei, Marco Garavelli, Saeed Amirjalayer, Irene Conti, Artur Nenov
Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy. Molecules (Basel, Switzerland) 28 (2) (2023)
Yeonsig Nam, Huajing Song, Victor Manuel Freixas, Daniel Keefer, Sebastian Fernandez-Alberti, Jin Yong Lee, Marco Garavelli, Sergei Tretiak, Shaul Mukamel
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study. Chemical science 14 (11) (2023)
L Carlini, F Montorsi, Y Wu, Paola Bolognesi, Rocío Borrego-Varillas, Anna Rita Casavola, M C Castrovilli, J Chiarinelli, D Mocci, Federico Vismarra, Matteo Lucchini, Mauro Nisoli, Shaul Mukamel, Marco Garavelli, Robert Richter, Artur Nenov, Lorenzo Avaldi
Electron and ion spectroscopy of azobenzene in the valence and core shells. The Journal of chemical physics 158 (5) (2023)
Juliana Cuéllar-Zuquin, Ana Julieta Pepino, Ignacio Fdez Galván, Ivan Rivalta, Francesco Aquilante, Marco Garavelli, Roland Lindh, Javier Segarra-Marti
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size. Journal of chemical theory and computation (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Gonzalo Díaz Mirón, Jonathan A Semelak, Luca Grisanti, Alex Rodriguez, Irene Conti, Martina Stella, Jayaramakrishnan Velusamy, Nicola Seriani, Nadja Došlić, Ivan Rivalta, Marco Garavelli, Dario Ariel Estrin, Gabriele S Kaminski Schierle, Mariano C González Lebrero, Ali A Hassanali, Uriel N Morzan
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter. Nature communications 14 (1) (2023)
Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Francesco Montorsi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol. Journal of chemical theory and computation 20 (1) (2023)
Henar Mateo-delaFuente, Davide Avagliano, Marco Garavelli, Juan J Nogueira
The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex. Physical chemistry chemical physics : PCCP (2023)
Mario Taddei, Marco Garavelli, Saeed Amirjalayer, Irene Conti, Artur Nenov
Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy. Molecules (Basel, Switzerland) 28 (2) (2023)
Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Martha Yaghoubi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions. Journal of chemical theory and computation (2023)
Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Francesco Montorsi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol. Journal of chemical theory and computation (2023)
Flavia Aleotti, Vasilis Petropoulos, Hannah Van Overeem, Michele Pettini, Michele Mancinelli, Daniel Pecorari, Margherita Maiuri, Riccardo Medri, Andrea Mazzanti, Fabrizio Preda, Antonio Perri, Dario Polli, Irene Conti, Giulio Cerullo, Marco Garavelli
Engineering Azobenzene Derivatives to Control the Photoisomerization Process. The journal of physical chemistry. A (2023)
Mattia Belotti, Mohsen M T El-Tahawy, Marco Garavelli, Michelle L Coote, Killugudi Swaminathan Iyer, Simone Ciampi
Separating Convective from Diffusive Mass Transport Mechanisms in Ionic Liquids by Redox Pro-fluorescence Microscopy. Analytical chemistry (2023)
Francesco Segatta, Daniel Aranda Ruiz, Flavia Aleotti, Francesco Montorsi, Shaul Mukamel, Marco Garavelli, Fabrizio Santoro, Artur Nenov
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol. Journal of chemical theory and computation 20 (1) (2023)
Abed Mohamadzade, Artur Nenov, Marco Garavelli, Irene Conti, Susanne Ullrich
Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties. Journal of the American Chemical Society (2023)
Mario Taddei, Marco Garavelli, Saeed Amirjalayer, Irene Conti, Artur Nenov
Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy. Molecules (Basel, Switzerland) 28 (2) (2023)
Yeonsig Nam, Huajing Song, Victor Manuel Freixas, Daniel Keefer, Sebastian Fernandez-Alberti, Jin Yong Lee, Marco Garavelli, Sergei Tretiak, Shaul Mukamel
Monitoring vibronic coherences and molecular aromaticity in photoexcited cyclooctatetraene with an X-ray probe: a simulation study. Chemical science 14 (11) (2023)
Mattia Belotti, Mohsen M T El-Tahawy, Li-Juan Yu, Isabella C Russell, Nadim Darwish, Michelle L Coote, Marco Garavelli, Simone Ciampi
Luciferase-free Luciferin Electrochemiluminescence. Angewandte Chemie (International ed. in English) 61 (46) (2022)
Francesco Montorsi, Francesco Segatta, Artur Nenov, Shaul Mukamel, Marco Garavelli
Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes. Journal of chemical theory and computation 18 (2) (2022)
Davide Avagliano, Matteo Bonfanti, Artur Nenov, Marco Garavelli
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM. Journal of computational chemistry 43 (24) (2022)
Antonio Carone, Pablo Mariani, Anthony Désert, Marco Romanelli, Jacopo Marcheselli, Marco Garavelli, Stefano Corni, Ivan Rivalta, Stéphane Parola
Insight on Chirality Encoding from Small Thiolated Molecule to Plasmonic Au@Ag and Au@Au Nanoparticles. ACS nano 16 (1) (2022)
Jérémy R Rouxel, Daniel Keefer, Flavia Aleotti, Artur Nenov, Marco Garavelli, Shaul Mukamel
Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction. Journal of chemical theory and computation 18 (2) (2022)
Vishal Kumar Jaiswal, Piotr Kabaciński, Barbara E Nogueira de Faria, Marziogiuseppe Gentile, Ana Maria de Paula, Rocio Borrego-Varillas, Artur Nenov, Irene Conti, Giulio Cerullo, Marco Garavelli
Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan. Journal of the American Chemical Society 144 (28) (2022)
Giacomo Fanciullo, Irene Conti, Pascal Didier, Andrey S Klymchenko, Jérémie Leonard, Marco Garavelli, Ivan Rivalta
Modelling quenching mechanisms of disordered molecular systems in the presence of molecular aggregates. Physical chemistry chemical physics : PCCP 24 (3) (2022)
Danielle Cristina Teles-Ferreira, Ivo Hm van Stokkum, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Giulio Cerullo, Artur Nenov, Rocío Borrego-Varillas, Ana Maria de Paula
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases. Physical chemistry chemical physics : PCCP 24 (36) (2022)
Yeonsig Nam, Francesco Montorsi, Daniel Keefer, Stefano M Cavaletto, Jin Yong Lee, Artur Nenov, Marco Garavelli, Shaul Mukamel
Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study. Journal of chemical theory and computation 18 (5) (2022)
Bing Gu, Daniel Keefer, Flavia Aleotti, Artur Nenov, Marco Garavelli, Shaul Mukamel
Photoisomerization transition state manipulation by entangled two-photon absorption. Proceedings of the National Academy of Sciences of the United States of America 118 (47) (2021)
Francesco Segatta, Mattia Russo, Daniel R Nascimento, Davide Presti, Francesco Rigodanza, Artur Nenov, Andrea Bonvicini, Alberto Arcioni, Shaul Mukamel, Margherita Maiuri, Luca Muccioli, Niranjan Govind, Giulio Cerullo, Marco Garavelli
In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye. Journal of chemical theory and computation 17 (11) (2021)
Daniel Keefer, Flavia Aleotti, Jérémy R Rouxel, Francesco Segatta, Bing Gu, Artur Nenov, Marco Garavelli, Shaul Mukamel
Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction. Proceedings of the National Academy of Sciences of the United States of America 118 (3) (2021)
Rocío Borrego-Varillas, Artur Nenov, Piotr Kabaciński, Irene Conti, Lucia Ganzer, Aurelio Oriana, Vishal Kumar Jaiswal, Ines Delfino, Oliver Weingart, Cristian Manzoni, Ivan Rivalta, Marco Garavelli, Giulio Cerullo
Tracking excited state decay mechanisms of pyrimidine nucleosides in real time. Nature communications 12 (1) (2021)
Daniel Keefer, Jérémy R Rouxel, Flavia Aleotti, Francesco Segatta, Marco Garavelli, Shaul Mukamel
Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields. Journal of the American Chemical Society 143 (34) (2021)
Daniil A Fedotov, Alexander C Paul, Paolo Posocco, Fabrizio Santoro, Marco Garavelli, Eirik F Kjønstad, Sonia Coriani, Roberto Improta
Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. Journal of chemical theory and computation 17 (3) (2021)
Santosh Kumar Meena, Frederic Lerouge, Patrice Baldeck, Chantal Andraud, Marco Garavelli, Stéphane Parola, Marialore Sulpizi, Ivan Rivalta
On the origin of controlled anisotropic growth of monodisperse gold nanobipyramids. Nanoscale 13 (36) (2021)
Baptiste Demoulin, Margherita Maiuri, Tetyana Berbasova, James H Geiger, Babak Borhan, Marco Garavelli, Giulio Cerullo, Ivan Rivalta
Control of Protonated Schiff Base Excited State Decay within Visual Protein Mimics: A Unified Model for Retinal Chromophores. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (66) (2021)
Francesco Segatta, David M Rogers, Naomi T Dyer, Ellen E Guest, Zhuo Li, Hainam Do, Artur Nenov, Marco Garavelli, Jonathan D Hirst
Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides. Molecules (Basel, Switzerland) 26 (2) (2021)
Stefano M Cavaletto, Daniel Keefer, Jérémy R Rouxel, Flavia Aleotti, Francesco Segatta, Marco Garavelli, Shaul Mukamel
Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals. Proceedings of the National Academy of Sciences of the United States of America 118 (22) (2021)
Davide Avagliano, Matteo Bonfanti, Marco Garavelli, Leticia González
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. Journal of chemical theory and computation 17 (8) (2021)
Piotr Kabaciński, Marco Romanelli, Eveliina Ponkkonen, Vishal Kumar Jaiswal, Thomas Carell, Marco Garavelli, Giulio Cerullo, Irene Conti
Unified Description of Ultrafast Excited State Decay Processes in Epigenetic Deoxycytidine Derivatives. The journal of physical chemistry letters 12 (45) (2021)
Francesco Segatta, Artur Nenov, Daniel R Nascimento, Niranjan Govind, Shaul Mukamel, Marco Garavelli
iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software. Journal of computational chemistry 42 (9) (2021)
Yeonsig Nam, Daniel Keefer, Artur Nenov, Irene Conti, Flavia Aleotti, Francesco Segatta, Jin Yong Lee, Marco Garavelli, Shaul Mukamel
Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy. The journal of physical chemistry letters 12 (51) (2021)
Cristiana Cesari, Beatrice Berti, Francesco Calcagno, Cristina Femoni, Marco Garavelli, Maria Carmela Iapalucci, Ivan Rivalta, Stefano Zacchini
Polymerization Isomerism in Co-M (M = Cu, Ag, Au) Carbonyl Clusters: Synthesis, Structures and Computational Investigation. Molecules (Basel, Switzerland) 26 (6) (2021)
Huajing Song, Yeonsig Nam, Daniel Keefer, Marco Garavelli, Shaul Mukamel, Sergei Tretiak
Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene. The journal of physical chemistry letters 12 (24) (2021)
Irene Conti, Wybren Jan Buma, Marco Garavelli, Saeed Amirjalayer
Photoinduced Forward and Backward Pedalo-Type Motion of a Molecular Switch. The journal of physical chemistry letters 11 (12) (2020)
Giulio Cerullo, Marco Garavelli
A novel spectroscopic window on conical intersections in biomolecules. Proceedings of the National Academy of Sciences of the United States of America 117 (43) (2020)
Jacopo Marcheselli, Denis Chateau, Frederic Lerouge, Patrice Baldeck, Chantal Andraud, Stephane Parola, Stefano Baroni, Stefano Corni, Marco Garavelli, Ivan Rivalta
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods. Journal of chemical theory and computation 16 (6) (2020)
Mohsen M T El-Tahawy, Irene Conti, Matteo Bonfanti, Artur Nenov, Marco Garavelli
Tailoring Spectral and Photochemical Properties of Bioinspired Retinal Mimics by in Silico Engineering. Angewandte Chemie (International ed. in English) 59 (46) (2020)
Joanna Stoycheva, Alia Tadjer, Marco Garavelli, Milena Spassova, Artur Nenov, Julia Romanova
Boron-Doped Polycyclic Aromatic Hydrocarbons: A Molecular Set Revealing the Interplay between Topology and Singlet Fission Propensity. The journal of physical chemistry letters 11 (4) (2020)
Flavia Aleotti, Artur Nenov, Luca Salvigni, Matteo Bonfanti, Mohsen M El-Tahawy, Andrea Giunchi, Marziogiuseppe Gentile, Claudia Spallacci, Alessia Ventimiglia, Giuseppe Cirillo, Lorenzo Montali, Stefano Scurti, Marco Garavelli, Irene Conti
Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles. The journal of physical chemistry. A 124 (46) (2020)
Irene Conti, Giulio Cerullo, Artur Nenov, Marco Garavelli
Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going. Journal of the American Chemical Society 142 (38) (2020)
Artur Nenov, Francesco Segatta, Adam S Bruner, Shaul Mukamel, Marco Garavelli
X-ray linear and non-linear spectroscopy of the ESCA molecule. The Journal of chemical physics 151 (11) (2019)
Danielle Cristina Teles-Ferreira, Irene Conti, Rocío Borrego-Varillas, Artur Nenov, Ivo H M Van Stokkum, Lucia Ganzer, Cristian Manzoni, Ana Maria de Paula, Giulio Cerullo, Marco Garavelli
A Unified Experimental/Theoretical Description of the Ultrafast Photophysics of Single and Double Thionated Uracils. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (1) (2019)
Andreas Maximilian Stadler, Judith Schneidewind, Michaela Zamponi, Esther Knieps-Grünhagen, Samira Gholami, Ulrich Schwaneberg, Ivan Rivalta, Marco Garavelli, Mehdi D Davari, Karl-Erich Jaeger, Ulrich Krauss
Ternary Complex Formation and Photoactivation of a Photoenzyme Results in Altered Protein Dynamics. The journal of physical chemistry. B 123 (34) (2019)
Francesco Segatta, Lorenzo Cupellini, Marco Garavelli, Benedetta Mennucci
Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems. Chemical reviews 119 (16) (2019)
Flavia Aleotti, Lorenzo Soprani, Artur Nenov, Roberto Berardi, Alberto Arcioni, Claudio Zannoni, Marco Garavelli
Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene. Journal of chemical theory and computation 15 (12) (2019)
Margherita Maiuri, Marco Garavelli, Giulio Cerullo
Ultrafast Spectroscopy: State of the Art and Open Challenges. Journal of the American Chemical Society 142 (1) (2019)
Alessandra Picchiotti, Artur Nenov, Angelo Giussani, Valentyn I Prokhorenko, R J Dwyane Miller, Shaul Mukamel, Marco Garavelli
Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics. The journal of physical chemistry letters 10 (12) (2019)
Javier Segarra-Marti, Elena E Zvereva, Marco Marazzi, Johanna Brazard, Elise Dumont, Xavier Assfeld, Stefan Haacke, Marco Garavelli, Antonio Monari, Jérémie Léonard, Ivan Rivalta
Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy. Journal of chemical theory and computation 14 (5) (2018)
Artur Nenov, Rocio Borrego-Varillas, Aurelio Oriana, Lucia Ganzer, Francesco Segatta, Irene Conti, Javier Segarra-Marti, Junko Omachi, Maurizio Dapor, Simone Taioli, Cristian Manzoni, Shaul Mukamel, Giulio Cerullo, Marco Garavelli
UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene. The journal of physical chemistry letters 9 (7) (2018)
Samira Gholami, Artur Nenov, Ivan Rivalta, Marco Bocola, A Khalegh Bordbar, Ulrich Schwaneberg, Mehdi D Davari, Marco Garavelli
Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols. The journal of physical chemistry. B 122 (31) (2018)
Mohsen M T El-Tahawy, Artur Nenov, Oliver Weingart, Massimo Olivucci, Marco Garavelli
Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model. The journal of physical chemistry letters 9 (12) (2018)
Rocío Borrego-Varillas, Danielle C Teles-Ferreira, Artur Nenov, Irene Conti, Lucia Ganzer, Cristian Manzoni, Marco Garavelli, Ana Maria de Paula, Giulio Cerullo
Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing. Journal of the American Chemical Society 140 (47) (2018)
Javier Segarra-Marti, Marco Garavelli, Francesco Aquilante
Converging many-body correlation energies by means of sequence extrapolation. The Journal of chemical physics 148 (3) (2018)
Francesco Segatta, Itay Gdor, Julien Réhault, Simone Taioli, Noga Friedman, Mordechai Sheves, Ivan Rivalta, Sanford Ruhman, Giulio Cerullo, Marco Garavelli
Ultrafast Carotenoid to Retinal Energy Transfer in Xanthorhodopsin Revealed by the Combination of Transient Absorption and Two-Dimensional Electronic Spectroscopy. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (46) (2018)
Irene Conti, Marco Garavelli
Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ* → S0 Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations. The journal of physical chemistry letters 9 (9) (2018)
Justin Provazza, Francesco Segatta, Marco Garavelli, David F Coker
Semiclassical Path Integral Calculation of Nonlinear Optical Spectroscopy. Journal of chemical theory and computation 14 (2) (2018)
L Martínez-Fernández, A J Pepino, J Segarra-Martí, J Jovaišaitė, I Vaya, A Nenov, D Markovitsi, T Gustavsson, A Banyasz, Marco Garavelli, Roberto Improta
Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy. Journal of the American Chemical Society 139 (23) (2017)
Francesco Segatta, Lorenzo Cupellini, Sandro Jurinovich, Shaul Mukamel, Maurizio Dapor, Simone Taioli, Marco Garavelli, Benedetta Mennucci
A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes. Journal of the American Chemical Society 139 (22) (2017)
Baptiste Demoulin, Salvatore Flavio Altavilla, Ivan Rivalta, Marco Garavelli
Fine Tuning of Retinal Photoinduced Decay in Solution. The journal of physical chemistry letters 8 (18) (2017)
Ana Julieta Pepino, Javier Segarra-Marti, Artur Nenov, Roberto Improta, Marco Garavelli
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides. The journal of physical chemistry letters 8 (8) (2017)
Quansong Li, Angelo Giussani, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Alexander A Voityuk, Shaul Mukamel, Daniel Roca-Sanjuán, Marco Garavelli, Lluís Blancafort
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate. Chemistry (Weinheim an der Bergstrasse, Germany) 22 (22) (2016)