 | Davide Avagliano University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria davide.avagliano@univie.ac.at +43 1 4277 52754 |
| Focus Area |
| My aim is to carry out advanced quantum chemical and dynamical simulations on spiropyran derivatives embedded in DNA, as part of MSCA-ITN LightDyNAmics project. |
| Awards & Prizes |
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| Publications |
Modeling Solvent Effects and Convergence of 31P-NMR Shielding Calculations with COBRAMM J. Comput. Chem. 45, 1562-1575, (2024), DOI: 10.1002/jcc.27338 11. M. Stitch, D. Avagliano, D. Graczyk, I. Clark, L. González, M. Towrie, S. Quinn Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe J. Am. Chem. Soc. 145, 21344-21360, (2023), DOI: 10.1021/jacs.3c06099 10. G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry J. Chem. Theory Comput. 19, 6933-6991, (2023), DOI: 10.1021/acs.jctc.3c00182 G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R.
Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N.
F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P.
Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M.
Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D.
Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh Sampling Effects in QM/MM Trajectory Surface Hopping Nonadiabatic Dynamics Phil. Trans. R. Soc. A 380, 20200381, (2022), DOI: 10.1098/rsta.2020.0381 8. D. Avagliano, M. Bonfanti, M. Garavelli, L. González QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach J. Chem. Theory Comput 17, 4639-4647, (2021), DOI: 10.1021/acs.jctc.1c00318 Cover Image: Ultrafast Dynamics of the Isolated Adenosine-5‘-triphosphate Dianion Probed By Time-Resolved Photoelectron Imaging J. Phys. Chem. A 125, 3646-3652, (2021), DOI: 10.1021/acs.jpca.1c01646 6. D. Avagliano, S. Tkaczyk, P. Sánchez-Murcia, L. González Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on GQuadruplex Photophysics J. Phys. Chem. Lett. 11, 10212-10218, (2020), DOI: 10.1021/acs.jpclett.0c03070 5. M. Castellani, D. Avagliano; L. González, J. Verlet Site-specific Photo-oxidation of the Isolated Adenosine-5'-triphosphate Dianion Determined by Photoelectron Imaging J. Phys. Chem. Lett. 11, 8195-8201, (2020), DOI: 10.1021/acs.jpclett.0c02089 4. D. Avagliano, P. A. Sánchez-Murcia, L. González Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran Probes Chem.: Eur. J. 26, 13039-13045, (2020), DOI: 10.1002/chem.202001586 3. P. Heim, S. Mai, B. Thaler, S. Cesnik, D. Avagliano, D. Bella-Velidou, W. Ernst, L. González, M. Koch Revealing Ultrafast Population Transfer between Nearly Degenerate Electronic States J. Phys. Chem. Lett. 11, 1443-1449, (2020), DOI: 10.1021/acs.jpclett.9b03462 Cover Image: Directional and Regioselective Hole Injection of Spiropyran Photoswitches Intercalated in A/T-duplex DNA Phys. Chem. Chem. Phys. 21, 17971-17977, (2019), DOI: 10.1039/C9CP03398J 1. D. Avagliano, P. A. Sánchez-Murcia, L. González DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics Phys. Chem. Chem. Phys. 21, 8614-8618, (2019), DOI: 10.1039/C8CP07508E Cover Image: |