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 Tables Plugin

Latest publications:

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Alías-Rodríguez, M.; Bhattacharyya, S.; Huix-Rotllant, M. Ultrafast Spin Crossover Photochemical Mechanism in [FeII(2,2′-Bipyridine)3]2+] Revealed by Quantum Dynamics. J. Phys. Chem. Lett. 2023, 8571–8576. https://doi.org/10.1021/acs.jpclett.3c02201.
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Li Manni, G.; Fdez. Galván, I.; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano, D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-González, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho Couto, R.; Cerdán, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuéllar-Zuquin, J.; Daoud, R. E.; Dattani, N.; Decleva, P.; de Graaf, C.; Delcey, M. G.; De Vico, L.; Dobrautz, W.; Dong, S. S.; Feng, R.; Ferré, N.; Filatov(Gulak), M.; Gagliardi, L.; Garavelli, M.; González, L.; Guan, Y.; Guo, M.; Hennefarth, M. R.; Hermes, M. R.; Hoyer, C. E.; Huix-Rotllant, M.; Jaiswal, V. K.; Kaiser, A.; Kaliakin, D. S.; Khamesian, M.; King, D. S.; Kochetov, V.; Krośnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M.-B.; Lischka, H.; López Ríos, P.; Lundberg, M.; Ma, D.; Mai, S.; Marquetand, P.; Merritt, I. C. D.; Montorsi, F.; Mörchen, M.; Nenov, A.; Nguyen, V. H. A.; Nishimoto, Y.; Oakley, M. S.; Olivucci, M.; Oppel, M.; Padula, D.; Pandharkar, R.; Phung, Q. M.; Plasser, F.; Raggi, G.; Rebolini, E.; Reiher, M.; Rivalta, I.; Roca-Sanjuán, D.; Romig, T.; Safari, A. A.; Sánchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Martí, J.; Segatta, F.; Sergentu, D.-C.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T. P.; Sørensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V.; Voß, T. A.; Weser, O.; Wu, D.; Yang, X.; Yarkony, D.; Zhou, C.; Zobel, J. P.; Lindh, R. The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. J. Chem. Theory Comput. 2023. https://doi.org/10.1021/acs.jctc.3c00182.
(1)
Bonfrate, S.; Ferré, N.; Huix-Rotllant, M. An Efficient Electrostatic Embedding QM/MM Method Using Periodic Boundary Conditions Based on Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators. J. Chem. Phys. 2023, 158 (2), 021101. https://doi.org/10.1063/5.0133646.
(1)
Huix-Rotllant, M.; Schwinn, K.; Pomogaev, V.; Farmani, M.; Ferré, N.; Lee, S.; Choi, C. H. Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT. J. Chem. Theory Comput. 2023, 19 (1), 147–156. https://doi.org/10.1021/acs.jctc.2c01010.
(1)
Barneschi, L.; Marsili, E.; Pedraza-González, L.; Padula, D.; De Vico, L.; Kaliakin, D.; Blanco-González, A.; Ferré, N.; Huix-Rotllant, M.; Filatov, M.; Olivucci, M. On the Fluorescence Enhancement of Arch Neuronal Optogenetic Reporters. Nat Commun 2022, 13 (1), 6432. https://doi.org/10.1038/s41467-022-33993-4.

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