| 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 | 56 | 2023 |
| QM/MM nonadiabatic dynamics: the SHARC/COBRAMM approach D Avagliano, M Bonfanti, M Garavelli, L González Journal of Chemical Theory and Computation 17 (8), 4639-4647, 2021 | 30 | 2021 |
| Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM D Avagliano, M Bonfanti, A Nenov, M Garavelli Journal of Computational Chemistry 43 (24), 1641-1655, 2022 | 13 | 2022 |
| Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics D Avagliano, E Lorini, L González Philosophical Transactions of the Royal Society A 380 (2223), 20200381, 2022 | 13 | 2022 |
| Enhanced rigidity changes ultraviolet absorption: effect of a merocyanine binder on G-quadruplex photophysics D Avagliano, S Tkaczyk, PA Sánchez-Murcia, L González The Journal of Physical Chemistry Letters 11 (23), 10212-10218, 2020 | 13 | 2020 |
| Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes D Avagliano, PA Sánchez‐Murcia, L González Chemistry–A European Journal 26 (57), 13039-13045, 2020 | 12 | 2020 |
| Site-Specific Photo-oxidation of the Isolated Adenosine-5′-triphosphate Dianion Determined by Photoelectron Imaging ME Castellani, D Avagliano, L González, JRR Verlet The Journal of Physical Chemistry Letters 11 (19), 8195-8201, 2020 | 11 | 2020 |
| Ultrafast Dynamics of the Isolated Adenosine-5′-triphosphate Dianion Probed by Time-Resolved Photoelectron Imaging ME Castellani, D Avagliano, JRR Verlet The Journal of Physical Chemistry A 125 (17), 3646-3652, 2021 | 9 | 2021 |
| DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics D Avagliano, PA Sánchez-Murcia, L González Physical Chemistry Chemical Physics 21 (17), 8614-8618, 2019 | 9 | 2019 |
| Revealing ultrafast population transfer between nearly degenerate electronic states P Heim, S Mai, B Thaler, S Cesnik, D Avagliano, D Bella-Velidou, ... The Journal of Physical Chemistry Letters 11 (4), 1443-1449, 2020 | 8 | 2020 |
| Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA D Avagliano, PA Sánchez-Murcia, L González Physical Chemistry Chemical Physics 21 (32), 17971-17977, 2019 | 8 | 2019 |
| Filatov (Gulak) A Alavi, F Aleotti, F Aquilante, J Autschbach, D Avagliano, A Baiardi, ... M, 0 | 7 | |
| FSJ S Mai, D Avagliano, M Heindl, P Marquetand, M Menger Oppel, M, 0 | 6 | |
| In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back A Aldossary, JA Campos-Gonzalez-Angulo, S Pablo-Garcia, SX Leong, ... | 1 | 2024 |
| Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer P Schleich, LB Kristensen, D Avagliano, M Bagherimehrab, A Aldossary, ... arXiv preprint arXiv:2401.09268, 2024 | 1 | 2024 |
| DELFI: A computer oracle for recommending density functionals for excited states calculations D Avagliano, M Skreta, S Arellano-Rubach, A Aspuru-Guzik Chemical Science, 2024 | 1 | 2024 |
| Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe M Stitch, D Avagliano, D Graczyk, IP Clark, L González, M Towrie, ... Journal of the American Chemical Society 145 (39), 21344-21360, 2023 | 1 | 2023 |
| Hybrid QM/MM Approach for the Calculation of Excited States in Complex Environments D Avagliano, I Conti, MMT El-Tahawy, VK Jaiswal, A Nenov, M Garavelli Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 1-1, 2023 | 1 | 2023 |
| Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM F Calcagno, B Maryasin, M Garavelli, D Avagliano, I Rivalta Journal of Computational Chemistry, 2024 | | 2024 |
| The protein environment restricts the intramolecular charge transfer character of the luciferine/luciferase complex H Mateo-delaFuente, D Avagliano, M Garavelli, JJ Nogueira Physical Chemistry Chemical Physics 25 (24), 16507-16519, 2023 | | 2023 |
