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PhD Student

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
  • 2018 MSCA-ITN LightDyNAmics fellowship
  • 2017 Erasmus+ scholarship
Publications
    12. F. Calcagno, B. Maryasin, M. Garavelli, D. Avagliano, I. Rivalta
    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
    The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
    ChemRxiv, (2023), DOI: 10.26434/chemrxiv-2023-b7f0j

    9. D. Avagliano, E. Lorini, L. González
    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:
    QM/MM Nonadiabatic Dynamics: The SHARC/COBRAMM Approach
    J. Chem. Theory Comput 17, 4633-5428, (2021)

    7. M. Castellani, D. Avagliano, J. Verlet
    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:
    Revealing ultrafast population transfer between nearly degenerated electronic states
    J. Phys. Chem. Lett. 11, 1443-1449, (2020)

    2. D. Avagliano, P. A. Sánchez-Murcia, L. González
    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:
    DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics
    Phys. Chem. Chem. Phys. 21, (2019), DOI: 10.1039/C9CP90126D

Contact:
Univ.-Prof. Dr. Dr. h.c. Leticia González

Universität Wien
Institut für Theoretische Chemie
Währinger Str. 17 A-1090 Wien

phone:
+43-1-4277-52751 (secretary)
+43-1-4277-52750 (Prof. González)

email: office.theochem@univie.ac.at

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