Publications per year
Publications per year
Personal profile
Teaching
2024 Simulation of Chemical Dynamics, University of Vienna, Austria
2024 Computer Training for Simulation of Chemical Dynamics, University
2024 Research Examples in Chemical Dynamics, University of Vienna, Austria
2024 Journal Club, University of Vienna, Austria
Research interests
My research interests include the development and implementation of nonadiabatic dynamics methods, their application to simulating photochemical processes, and the use of quantum algorithms in nonadiabatic dynamics.
Special qualifications and skills
- Fortran 90/95/08 programming;
- Python programming;
- Bash scripting;
- Latex;
- Linux and Windows operational system.
Research interests
CODES CONTRIBUTIONS
- EXASH – EXciton Approach for Surface Hopping dynamics
- Authors: Eduarda Sangiogo Gil (main developer), Giovanni Granucci.
- Software package for simulating excited-state dynamics in multichromophoric systems using exciton models.
- Repository: https://gitlab.com/e.sangiogogil/exash-excitonic-approach-for-surface-hoppingdynamics
- Newton-X
- Publication: Barbatti, M., Bondanza, M., Crespo-Otero, R., Demoulin, B., Dral, P. O., Granucci, G., Kossoski, F., Lischka, H., Mennucci, B., Mukherjee, S., Pederzoli, M., Persico, M., Pinheiro Jr, M., Pittner, J., Plasser, F., Sangiogo Gil, E., & Stojanovic, L. (2022). Newton-X platform: New software developments for surface hopping and nuclear ensembles.Journal of Chemical Theory and Computation, 18(11), 6851. DOI: 10.1021/acs.jctc.2c00804
- MOPAC-PI: A program for excited state dynamics simulations based on nonadiabatic trajectories and semiempirical electronic structure calculations
- Authors: Giovanni Granucci, Maurizio Persico, Davide Accomasso, Eduarda Sangiogo Gil, Stefano Corni, Jacopo Fregoni, Teodoro Latino, Marina Tesi, Alessandro Toniolo.
- Repository: gitlab.com/granucci/mopacpi
- G-CTMQC
- Author: Federica Agostini.
- Contributors: Emanuele Marsili, Francesco Talotta, Carlotta Pieroni, Lea M. Ibele, Eduarda Sangiogo Gil.
- Repository:https://gitlab.com/agostini.work/g-ctmqc.
- SHARC
- Implementation of an interface with MOPAC-PI and implementation of routines to perform nonadiabatic dynamics using the Variational Quantum Eigensolver (VQE). These features will be included in the next release.
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Collaborations and top research areas from the last five years
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Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities
Sangiogo-Gil, E. (Corresponding author) & Gonzalez, L. (Corresponding author), 2025, In: Pure and Applied Chemistry.Publications: Contribution to journal › Article › Peer Reviewed
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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Cigrang, L. L. E., Curchod, B. F. E., Ingle, R. A., Kelly, A., Mannouch, J. R., Accomasso, D., Alijah, A., Barbatti, M., Chebbi, W., Došlić, N., Eklund, E. C., Fernandez-Alberti, S., Freibert, A., González, L., Granucci, G., Hernández, F. J., Hernández-Rodríguez, J., Jain, A., Janoš, J. & Kassal, I. & 25 others, , 15 Jul 2025, (E-pub ahead of print) In: The journal of physical chemistry. A.Publications: Contribution to journal › Review › Peer Reviewed
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Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions
Sangiogo-Gil, E. (Corresponding author), Ibele, L., Bleyer, R. & González, L. (Corresponding author), 2025, In: Journal of Chemical Theory and Computation.Publications: Contribution to journal › Article › Peer Reviewed
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A Framework for Simulating Excited-State Dynamics in Molecular Systems Using Quantum Computers
Sangiogo Gil, E. (Invited speaker)
29 Sept 2025Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Mixed Quantum-classical Dynamics with a Hybrid Quantum-classical Algorithm
Sangiogo Gil, E. (Contributor) & Gonzalez Herrero, L. (Contributor)
22 Jun 2025Activity: Talks and presentations › Poster presentation › Science to Science
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Pushing Boundaries in Excited-State Dynamics: From Excitons to Hybrid Quantum-Classical Approaches
Sangiogo Gil, E. (Keynote speaker)
30 Apr 2025Activity: Talks and presentations › Talk or oral contribution › Science to Science