Articles with public access mandates - Marco GaravelliLearn more
Not available anywhere: 11
Multiple electronic and structural factors control cyclobutane pyrimidine dimer and 6–4 thymine–thymine photodimerization in a DNA duplex
I Conti, L Martínez‐Fernández, L Esposito, S Hofinger, A Nenov, ...
Chemistry–A European Journal 23 (60), 15177-15188, 2017
Mandates: Government of Italy
Multiconfigurational second-order perturbation theory with frozen natural orbitals extended to the treatment of photochemical problems
J Segarra-Martí, M Garavelli, F Aquilante
Journal of Chemical Theory and Computation 11 (8), 3772-3784, 2015
Mandates: European Commission, Government of Italy
Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine
J Segarra-Martí, F Segatta, TA Mackenzie, A Nenov, I Rivalta, ...
Faraday discussions 221, 219-244, 2020
Mandates: European Commission, Agence Nationale de la Recherche
Fine tuning of retinal photoinduced decay in solution
B Demoulin, SF Altavilla, I Rivalta, M Garavelli
The journal of physical chemistry letters 8 (18), 4407-4412, 2017
Mandates: European Commission
QM/MM Photodynamics of Retinal in the Channelrhodopsin Chimera C1C2 with OM3/MRCI
I Dokukina, A Nenov, M Garavelli, CM Marian, O Weingart
ChemPhotoChem 3 (2), 107-116, 2019
Mandates: German Research Foundation
Photoelectrochromism in the retinal protonated schiff base chromophore: photoisomerization speed and selectivity under a homogeneous electric field at different operational regimes
MMT El-Tahawy, A Nenov, M Garavelli
Journal of chemical theory and computation 12 (9), 4460-4475, 2016
Mandates: European Commission
On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore
R González‐Luque, G Olaso‐González, M Merchán, PB Coto, ...
International Journal of Quantum Chemistry 111 (13), 3431-3437, 2011
Mandates: Government of Spain
Analysis of the vibronic structure of the trans-stilbene fluorescence and excitation spectra: the S 0 and S 1 PES along the C e [double bond, length as m-dash] C e and C e–C ph …
G Orlandi, M Garavelli, F Zerbetto
Physical Chemistry Chemical Physics 19 (36), 25095-25104, 2017
Mandates: European Commission
Photo-active biological molecular materials: from photoinduced dynamics to transient electronic spectroscopies
I Conti, M Bonfanti, A Nenov, I Rivalta, M Garavelli
QM/MM Studies of Light-responsive Biological Systems, 77-142, 2021
Mandates: European Commission, Agence Nationale de la Recherche
Aufspaltung des Wellenpakets und Doppelpfad‐Desaktivierung im photoangeregten Sehpigment Isorhodopsin
D Polli, O Weingart, D Brida, E Poli, M Maiuri, KM Spillane, A Bottoni, ...
Angewandte Chemie 126 (9), 2537-2541, 2014
Mandates: European Commission
Separating Convective from Diffusive Mass Transport Mechanisms in Ionic Liquids by Redox Pro-fluorescence Microscopy
M Belotti, MMT El-Tahawy, M Garavelli, ML Coote, KS Iyer, S Ciampi
Analytical Chemistry 95 (26), 9779-9786, 2023
Mandates: Australian Research Council
Available somewhere: 102
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Conical intersection dynamics of the primary photoisomerization event in vision
D Polli, P Altoè, O Weingart, KM Spillane, C Manzoni, D Brida, ...
Nature 467 (7314), 440-443, 2010
Mandates: German Research Foundation
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 2020
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Ultrafast spectroscopy: State of the art and open challenges
M Maiuri, M Garavelli, G Cerullo
Journal of the American Chemical Society 142 (1), 3-15, 2019
Mandates: Government of Italy
UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene
A Nenov, R Borrego-Varillas, A Oriana, L Ganzer, F Segatta, I Conti, ...
The journal of physical chemistry letters 9 (7), 1534-1541, 2018
Mandates: US National Science Foundation, European Commission
Quantum chemical modeling of the photoinduced activity of multichromophoric biosystems: focus review
F Segatta, L Cupellini, M Garavelli, B Mennucci
Chemical reviews 119 (16), 9361-9380, 2019
Mandates: European Commission
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 19 (20), 6933-6991, 2023
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Photophysics of deoxycytidine and 5-methyldeoxycytidine in solution: a comprehensive picture by quantum mechanical calculations and femtosecond fluorescence spectroscopy
L Martínez-Fernández, AJ Pepino, J Segarra-Martí, J Jovaisaite, I Vaya, ...
Journal of the American Chemical Society 139 (23), 7780-7791, 2017
Mandates: European Commission, Government of Spain, Government of Italy
A quantum chemical interpretation of two-dimensional electronic spectroscopy of light-harvesting complexes
F Segatta, L Cupellini, S Jurinovich, S Mukamel, M Dapor, S Taioli, ...
Journal of the American Chemical Society 139 (22), 7558-7567, 2017
Mandates: US National Science Foundation, European Commission
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