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:

2968936 Huix-Rotllant 1 american-chemical-society 5 date 1 176 http://icr-amu.cnrs.fr/tctnew/wp-content/plugins/zotpress/
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Eder, I.; Huix-Rotllant, M.; Ferré, N. Toward the Modeling of Static Electric Field Effects in Rhodopsin Photophysics Using QM/MM Calculations. Theor Chem Acc 2025, 144 (10), 1–12. https://doi.org/10.1007/s00214-025-03236-y.
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Fay, T. P.; Huix-Rotllant, M.; Ferré, N. Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting. J. Chem. Theory Comput. 2025. https://doi.org/10.1021/acs.jctc.5c00863.
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Bonfrate, S.; Ferré, N.; Huix-Rotllant, M. Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators. J. Chem. Inf. Model. 2025, 65 (17), 9196–9207. https://doi.org/10.1021/acs.jcim.5c01563.
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Huix-Rotllant, M.; Park, W.; Mazaherifar, M.; Choi, C. H. Assessing Spin-Flip Time-Dependent Density-Functional-Based Tight-Binding for Describing Z/E Photoisomerization Reactions. Theor Chem Acc 2025, 144 (6), 1–9. https://doi.org/10.1007/s00214-025-03198-1.
(1)
Fay, T. P.; Ferré, N.; Huix-Rotllant, M. Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators. J. Chem. Theory Comput. 2025, 21 (1), 183–201. https://doi.org/10.1021/acs.jctc.4c01219.

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