Publications

El Agente Cuántico: Automating quantum simulations

Ignacio Gustin, Luis Mantilla Calderón, Juan B. Pérez-Sánchez, Chris Crebolder, Jérôme F. Gonthier, Mohammad Ghazi Vakili, Yuma Nakamura, Karthik Panicker, Manav Ramprasad, Zijian Zhang, Yunheng Zou, Varinia Bernales, Alán Aspuru-Guzik

ArXiv Preprint (2025) | LINK

El Agente Quntur: A research collaborator agent for quantum chemistry

Juan B Pérez-Sánchez, Yunheng Zou, Jorge A Campos-Gonzalez-Angulo, Marcel Müller, Ignacio Gustin, Andrew Wang, Han Hao, Tsz Wai Ko, Changhyeok Choi, Eric S Isbrandt, Mohammad Ghazi Vakili, Hanyong Xu, Chris Crebolder, Varinia Bernales, Alán Aspuru-Guzik

ArXiv Preprint (2026) | LINK

El Agente Estructural: An Artificially Intelligent Molecular Editor

Changhyeok Choi, Yunheng Zou, Marcel Müller, Han Hao, Yeonghun Kang, Juan B Pérez-Sánchez, Ignacio Gustin, Hanyong Xu, Mohammad Ghazi Vakili, Chris Crebolder, Alán Aspuru-Guzik, Varinia Bernales

ArXiv Preprint (2026) | LINK

General Framework for Quantifying Dissipation Pathways in Open Quantum Systems. III. Off-diagonal Subsystem–bath Couplings

Ignacio Gustin, Chang Woo Kim, Ignacio Franco

The Journal of Chemical Physics (2026) | LINK

Dissipation Pathways in a Photosynthetic Complex

Ignacio Gustin, Chang Woo Kim, Ignacio Franco

The Journal of Physical Chemistry Letters (2025) | LINK

Decoherence Dynamics in Molecular Qubits: Exponential, Gaussian and Beyond

Ignacio Gustin, Xinxian Chen, Ignacio Franco

The Journal of Chemical Physics (2025) | LINK

Mapping Electronic Decoherence Pathways in Molecules

Ignacio Gustin, Chang Woo Kim, David W McCamant, Ignacio Franco

Proceedings of the National Academy of Sciences (2023) | LINK

Tuning and Enhancing Quantum Coherence Time Scales in Molecules via Light-matter Hybridization

Wenxiang Hu, Ignacio Gustin, Todd D Krauss, Ignacio Franco

The Journal of Physical Chemistry Letters (2022) | LINK