| 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 | 1542 | 2016 |
| 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 | 427 | 2020 |
| 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 | 155 | 2023 |
| 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 | 136 | 2018 |
| 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 | 97 | 2017 |
| Excitation of nucleobases from a computational perspective I: reaction paths A Giussani, J Segarra-Marti, D Roca-Sanjuán, M Merchan Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and …, 2015 | 94 | 2015 |
| Resolving ultrafast photoinduced deactivations in water-solvated pyrimidine nucleosides AJ Pepino, J Segarra-Martí, A Nenov, R Improta, M Garavelli The Journal of Physical Chemistry Letters 8 (8), 1777-1783, 2017 | 86 | 2017 |
| COBRAMM 2.0—A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations O Weingart, A Nenov, P Altoè, I Rivalta, J Segarra-Martí, I Dokukina, ... Journal of molecular modeling 24, 1-30, 2018 | 79 | 2018 |
| From White to Red: Electric‐Field Dependent Chromaticity of Light‐Emitting Electrochemical Cells based on Archetypal Porphyrins MD Weber, JE Wittmann, A Burger, OB Malcıoğlu, J Segarra‐Martí, ... Advanced Functional Materials 26 (37), 6737-6750, 2016 | 64 | 2016 |
| UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level AJ Pepino, J Segarra-Martí, A Nenov, I Rivalta, R Improta, M Garavelli Physical Chemistry Chemical Physics 20 (10), 6877-6890, 2018 | 60 | 2018 |
| Computing the absorption and emission spectra of 5-methylcytidine in different solvents: A test-case for different solvation models L Martínez-Fernández, AJ Pepino, J Segarra-Martí, A Banyasz, ... Journal of Chemical Theory and Computation 12 (9), 4430-4439, 2016 | 52 | 2016 |
| 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 | 51 | 2015 |
| Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy A Nenov, A Giussani, J Segarra-Martí, VK Jaiswal, I Rivalta, G Cerullo, ... The Journal of Chemical Physics 142 (21), 2015 | 51 | 2015 |
| Ab initio determination of the ionization potentials of water clusters (H2O) n (n= 2− 6) J Segarra-Martí, M Merchán, D Roca-Sanjuán The Journal of Chemical Physics 136 (24), 2012 | 46 | 2012 |
| Towards accurate simulation of two-dimensional electronic spectroscopy J Segarra-Martí, S Mukamel, M Garavelli, A Nenov, I Rivalta Multidimensional time-resolved spectroscopy, 63-112, 2019 | 39 | 2019 |
| Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations A Nenov, J Segarra-Martí, A Giussani, I Conti, I Rivalta, E Dumont, ... Faraday discussions 177, 345-362, 2015 | 37 | 2015 |
| Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra A Giussani, J Segarra-Martí, A Nenov, I Rivalta, A Tolomelli, S Mukamel, ... Theoretical Chemistry Accounts 135, 1-18, 2016 | 35 | 2016 |
| Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate SF Altavilla, J Segarra-Martí, A Nenov, I Conti, I Rivalta, M Garavelli Frontiers in Chemistry 3, 29, 2015 | 35 | 2015 |
| 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 | 34 | 2020 |
| Multiple decay mechanisms and 2D‐UV spectroscopic fingerprints of singlet excited solvated adenine‐uracil monophosphate Q Li, A Giussani, J Segarra‐Martí, A Nenov, I Rivalta, AA Voityuk, ... Chemistry–A European Journal 22 (22), 7497-7507, 2016 | 34 | 2016 |
Marco GaravelliDipartimento di Chimica Industriale "T. Montanari", Bolognaכתובת אימייל מאומתת בדומיין unibo.it
