 | 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 |
Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions (submitted), (2025) E. Sangiogo Gil, L. Ibele, R. Bleyer, L. González Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics (submitted), (2025) 19. H. G. Gallmetzer, E. Sangiogo Gil, L. González Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method J. Phys. Chem. B (Massimo Olivucci Festschrift, special issue), (ACS Editor‘s Choice) 129, 385-397, (2025), DOI: 10.1021/acs.jpcb.4c06924 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 Chem. Sci. 16, 596-609, (2025), DOI: 10.1039/D4SC04987J Cover Image:
This article is part of the themed collection:
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 13. 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 12. 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 11. 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 10. 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 9. 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 8. 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 7. 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 6. 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 5. 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 4. 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 3. 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 2. 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 1. 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 |