| Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin R Palombo, L Barneschi, L Pedraza-González, D Padula, I Schapiro, ... Nature Communications 13 (1), 6652, 2022 | 26 | 2022 |
| On the fluorescence enhancement of arch neuronal optogenetic reporters L Barneschi, E Marsili, L Pedraza-González, D Padula, L De Vico, ... Nature Communications 13 (1), 6432, 2022 | 21 | 2022 |
| Evolution of the automatic rhodopsin modeling (ARM) protocol LP González, L Barneschi, D Padula, LD Vico, M Olivucci New Horizons in Computational Chemistry Software, 105-152, 2022 | 15 | 2022 |
| Pro219 is an electrostatic color determinant in the light-driven sodium pump KR2 Y Nakajima, L Pedraza-González, L Barneschi, K Inoue, M Olivucci, ... Communications Biology 4 (1), 1185, 2021 | 15 | 2021 |
| Automated QM/MM screening of rhodopsin variants with enhanced fluorescence L Pedraza-González, L Barneschi, M Marszałek, D Padula, L De Vico, ... Journal of chemical theory and computation 19 (1), 293-310, 2022 | 12 | 2022 |
| Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods L Barneschi, D Kaliakin, M Huix-Rotllant, N Ferré, M Filatov, M Olivucci Journal of Chemical Theory and Computation 19 (22), 8189-8200, 2023 | 11 | 2023 |
| Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps L Barneschi, L Rotondi, D Padula The Journal of Physical Chemistry A 128 (12), 2417-2426, 2024 | 6 | 2024 |
| Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals D Padula, L Barneschi, A Peluso, T Cinaglia, A Landi Journal of Materials Chemistry C 11 (36), 12297-12306, 2023 | 5 | 2023 |
| Picosecond quantum-classical dynamics reveals that the coexistence of light-induced microbial and animal chromophore rotary motion modulates the isomerization quantum yield of … R Palombo, L Barneschi, L Pedraza-González, X Yang, M Olivucci Physical Chemistry Chemical Physics 26 (13), 10343-10356, 2024 | 4 | 2024 |
| Comparative Study of Uracil Excited-State Photophysics in Water and Acetonitrile via RMS-CASPT2-Driven Quantum-Classical Trajectories MS Bezabih, DS Kaliakin, A Blanco-González, L Barneschi, AN Tarnovsky, ... The Journal of Physical Chemistry B 127 (50), 10871-10879, 2023 | 4 | 2023 |
| Preparation of Light‐responsive Unnatural RNA Bases via a Chromogenic Morita‐Baylis‐Hillman Adduct Path M Lami, L Barneschi, M Saletti, M Olivucci, A Cappelli, M Paolino ChemPhotoChem 8 (9), e202400093, 2024 | 1 | 2024 |
| Archaerhodopsin 3 is an ideal template for the engineering of highly fluorescent optogenetic reporters K Herasymenko, D Walisinghe, M Konno, L Barneschi, I De Waele, ... Chemical Science 16 (2), 761-774, 2025 | | 2025 |
| Multiscale Modeling of Charge Transport in Organic Semiconductors: Assessing the Validity of the Harmonic Approximation for Low-Frequency Vibrations D Padula, L Barneschi, A Landi The Journal of Physical Chemistry C 129 (1), 784-792, 2024 | | 2024 |
Daniele PadulaUniversità di SienaVerified email at unisi.it