Huix-Rotllant’s homepage

I’m Miquel Huix-Rotllant, CNRS researcher. My expertise is in theoretical chemistry, especially focused on modeling photochemistry of photoactive proteins.

Email: miquel.huix-rotllant@cnrs.fr

Research

My current research focus on:

  • Development of QM/MM methodologies for excited states.
  • Energy dissipation in photoactive proteins.
  • Quantum dynamics of spin transitions in organic and organometallic complexes.

I’m currently working on the photochemistry of these two proteins:

Myoglobin:

Cryptochrome:

Current research group:

WordPress Table

Latest publications:

(1)
Barends, T. R. M.; Gorel, A.; Bhattacharyya, S.; Schirò, G.; Bacellar, C.; Cirelli, C.; Colletier, J.-P.; Foucar, L.; Grünbein, M. L.; Hartmann, E.; Hilpert, M.; Holton, J. M.; Johnson, P. J. M.; Kloos, M.; Knopp, G.; Marekha, B.; Nass, K.; Nass Kovacs, G.; Ozerov, D.; Stricker, M.; Weik, M.; Doak, R. B.; Shoeman, R. L.; Milne, C. J.; Huix-Rotllant, M.; Cammarata, M.; Schlichting, I. Influence of Pump Laser Fluence on Ultrafast Myoglobin Structural Dynamics. Nature 2024, 626 (8000), 905–911. https://doi.org/10.1038/s41586-024-07032-9.
(1)
González-Sánchez, J. M.; Huix-Rotllant, M.; Brun, N.; Morin, J.; Demelas, C.; Durand, A.; Ravier, S.; Clément, J.-L.; Monod, A. Direct Formation of HONO through Aqueous-Phase Photolysis of Organic Nitrates. Atmospheric Chemistry and Physics 2023, 23 (23), 15135–15147. https://doi.org/10.5194/acp-23-15135-2023.
(1)
Alías-Rodríguez, M.; Bonfrate, S.; Park, W.; Ferré, N.; Choi, C. H.; Huix-Rotllant, M. Solvent Effects and PH Dependence of the X-Ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory. J. Phys. Chem. A 2023. https://doi.org/10.1021/acs.jpca.3c05070.
(1)
Barneschi, L.; Kaliakin, D.; Huix-Rotllant, M.; Ferré, N.; Filatov(Gulak), M.; Olivucci, M. Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods. J. Chem. Theory Comput. 2023, 19 (22), 8189–8200. https://doi.org/10.1021/acs.jctc.3c00879.
(1)
Komarov, K.; Park, W.; Lee, S.; Huix-Rotllant, M.; Choi, C. H. Doubly Tuned Exchange–Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory. J. Chem. Theory Comput. 2023, 19 (21), 7671–7684. https://doi.org/10.1021/acs.jctc.3c00884.

For a full list of publications, see ORCID iD iconhttps://orcid.org/0000-0002-2131-7328

Funding:

2016-2021 – ANR-JCJC – On the quest of a biological compass: magnetic field effects on the cryptochrome protein (BIOMAGNET)

2020 – 2024 – ANR-PRCi – Multiple trajectories towards excited states (MULTICROSS)

2019 – 2021 – PHC STAR – Development of new DFT methods for excited states

2021 – 2022 – ERC Booster: Organic radicals for quantum computing

Alumni:

2017-2020 – Karno Schwinn – PhD student – BIOMAGNET

2018 – Padmabati Mondal – Postdoctoral researcher – BIOMAGNET– Current: IISER Tirupati