 | Dr. Eduarda Sangiogo Gil University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria eduarda.sangiogo.gil@univie.ac.at +43 1 4277 52764 ORCID: 0000-0002-0945-2906 Google Scholar: D5ZvcMAAAAAJ |
| Focus Area |
| My research interests include the development and implementation of nonadiabatic dy- namics methods, their application to simulating photochemical processes, and the use of quantum algorithms in nonadiabatic dynamics. |
| Awards & Prizes |
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| Software |
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| Publications |
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method (submitted), (2024) H. G. Gallmetzer, E. Sangiogo Gil, L. González SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm (submitted), (2024) E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González
Simulations of Photoinduced Processes with the Exact Factorization: State of the Art and Perspectives. Phys. Chem. Chem. Phys., (accepted), (2024), DOI: 10.1039/D4CP02489C L. M. Ibele, E. Sangiogo Gil*, E. V. Arribas, F. Agostini Excitonic Approach for Nonadiabatic Dynamics: Extending Beyond the Frenkel Exciton Model J. Chem. Theory Comput. 20, 8437–8449, (2024), DOI: 10.1021/acs.jctc.4c00886 E. Sangiogo Gil, A. Giustini, D. Accomasso, G. Granucci Exact Factorization of the Photon-Electron-Nuclear Wavefunction: Formulation and Coupled-Trajectory Dynamics J. Chem. Phys. 161, 084112, (2024), DOI: 10.1063/5.0224779 E. Sangiogo Gil, D. Lauvergnat, F. Agostini Investigating the Photodynamics of trans-Azobenzene with Coupled Trajectories J. Chem. Theory Comput. 20, 580–596, (2024), DOI: 10.1021/acs.jctc.3c00978 14. L. M. Ibele, E. Sangiogo Gil*, B. F. E. Curchod, F. Agostini On the Nature of Geometric and Topological Phases in the Presence of Conical Intersections J. Phys. Chem. Lett. 14, 11625–11631, (2023), DOI: 10.1021/acs.jpclett.3c02672 13. E. Sangiogo Gil*, M. Persico, G. Granucci Frenkel Exciton Photodynamics of Self-assembled Monolayers of Azobiphenyls J. Chem. Phys. 157, 161101, (2022), DOI: 10.1063/5.0122109 12. M. Barbatti, M. Bondanza, R. Crespo-Otero, B. Demoulin, P. O. Dral, G. Granucci, F. Kossoski, H. Lischka, B. Mennucci, S. Mukherjee, M. Pederzoli, M. Persico, M. Pinheiro Jr, J. Pittner, F. Plasser, E. Sangiogo Gil*, L. Stojanovic Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles J. Chem. Theory Comput. 18, 6851–6865, (2022), DOI: 10.1021/acs.jctc.2c00804 11. E. Sangiogo Gil*, G. Granucci, M. Persico Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework J. Chem. Theory Comput. 17, 7373–7383, (2021), DOI: 10.1021/acs.jctc.1c00942 10. C. S. Radatz, F. L. Coelho, E. Sangiogo Gil*, F. S. Santos, J. M. F. M. Schneider, P. F. B. Gonçalves, F. S. Rodembusch, P. H. Schneider Ground and Excited-state Properties of 1,3-benzoselenazole Derivatives: A Combined Theoretical and Experimental Photophysical Investigation. J. Mol. Struct. 1207, 127817, (2020), DOI: 10.1016/j.molstruc.2020.127817 9. V. G. Isoppo, E. Sangiogo Gil*, P. F. B. Gonçalves, F. S. Rodembusch, A. V. Moro Highly Fluorescent Lipophilic 2,1,3-benzothiadiazole Fluorophores as Optical Sensors for Tagging Material and Gasoline Adulteration with Ethanol Sens. Actuators B Chem. 309, 127701, (2020), DOI: 10.1016/j.snb.2020.127701 8. E. Sangiogo Gil*, C. B. da Silva, P. A. Nogara, C. H. da Silveira, J. B.T. da Rocha, B. A. Iglesias, D. S. Lüdtke, P. F. B. Gonçalves, F. S. Rodembusch Synthesis, Photophysical Characterization, CASSCF/CASPT2 Calculations and CT-DNA Interaction Study of Amino and Azido Benzazole Analogues J. Mol. Struct. 297, 111938, (2020), DOI: 10.1016/j.molliq.2019.111938 7. E. Sangiogo Gil*, B. B. de Araujo, P. F. B. Gonçalves CASPT2, CASSCF and Non-adiabatic Molecular Dynamics (NAMD) Studies on the Low-lying Electronic States of 1H-1,2,3-triazole Photolysis Phys. Chem. Chem. Phys. 21, 25809-25819, (2019), DOI: 10.1039/C9CP04313F 6. F. L. Coelho, E. Sangiogo Gil*, P. F. B. Gonçalves, L. F. Campo, P. H. Schneider Intramolecular Hydroamination of Selenoalkynes to 2-Selenylindoles in the Absence of Catalyst Chem. Eur. J. 25, 8157-8162, (2019), DOI: 10.1002/chem.201901667 5. M. I. Qadir, M. Zanatta, E. Sangiogo Gil*, H. K. Stassen, P. F. B. Gonçalves, B. A. D. Neto, P. E. N. de Souza, J. Dupont Photocatalytic Reverse Semi-Combustion Driven by Ionic Liquids ChemSusChem 12, 1011-1016, (2019), DOI: 10.1002/cssc.201802974 4. C. B. da Silva, E. Sangiogo Gil*, F. da Silveira Santos, A. M. Morás, L. Steffens, P. F. B. Gonçalves, D. J. Moura, D. S. Lüdtke, F. S. Rodembusch Proton-Transfer-Based Azides with Fluorescence Off–On Response for Detection of Hydrogen Sulfide: An Experimental, Theoretical, and Bioimaging Study J. Org. Chem. 83, 15210–15224, (2019), DOI: 10.1021/acs.joc.8b02489 3. A. G. Dal-Bó, R. C. Duarte, R. Cercená, M. Peterson, J. Rafique, S. Saba, E. Zapp, E. Sangiogo Gil*, P. F. B. Gonçalves, F. S. Rodembusch, T. E. A. Frizon New Long-chain Donor-acceptor-donor Pyromellitic Diimide (PMDI) Derivatives. A Combined Theoretical and Experimental Study Dyes and Pigments 157, 143-150, (2019), DOI: 10.1016/j.dyepig.2018.04.053 2. F. L. Coelho, C. Á. Braga, G. M. Zanotto, E. Sangiogo Gil*, L. F. Campo, L. F., P. F. B. Gonçalves, F. S. Rodembusch, F. S. Santos Low pH Optical Sensor Based on Benzothiazole Azo Dyes Sens. Actuators B Chem. 259, 514-525, (2018), DOI: 10.1016/j.snb.2017.12.097 |