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Miquel Huix-Rotllant

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Influence of pump laser fluence on ultrafast myoglobin structural dynamics

Thomas Barends , Alexander Gorel , Swarnendu Bhattacharyya , Giorgio Schirò , Camila Bacellar
Nature, 2024, 626 (8000), pp.905-911. ⟨10.1038/s41586-024-07032-9⟩
Journal articles hal-04510729v1
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Modeling pH-dependent biomolecular photochemistry

Elisa Pieri , Oliver Weingart , Miquel Huix-Rotllant , Vincent Ledentu , Marco Garavelli
Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.3c00980⟩
Journal articles hal-04408770v1
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Ultrafast Spin Crossover Photochemical Mechanism in [Fe II (2,2′-bipyridine) 3 ] 2+ ] Revealed by Quantum Dynamics

Marc Alías-Rodríguez , Swarnendu Bhattacharyya , Miquel Huix-Rotllant
Journal of Physical Chemistry Letters, 2023, 14 (38), pp.8571-8576. ⟨10.1021/acs.jpclett.3c02201⟩
Journal articles hal-04291627v1
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Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Gustavo Cárdenas , Vincent Ledentu , Miquel Huix-Rotllant , Massimo Olivucci , Nicolas Ferré
Journal of Physical Chemistry A, 2023, 127 (44), pp.9365-9380. ⟨10.1021/acs.jpca.3c05413⟩
Journal articles hal-04291329v1
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Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant , Karno Schwinn , Vladimir Pomogaev , Maryam Farmani , Nicolas Ferré
Journal of Chemical Theory and Computation, 2023, 19 (1), pp.147-156. ⟨10.1021/acs.jctc.2c01010⟩
Journal articles hal-04047864v1
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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

Marc Alías-Rodríguez , Simone Bonfrate , Woojin Park , Nicolas Ferré , Cheol Ho Choi
Journal of Physical Chemistry A, 2023, 127 (49), pp.10382-10392. ⟨10.1021/acs.jpca.3c05070⟩
Journal articles hal-04530841v1
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Direct formation of HONO through aqueous-phase photolysis of organic nitrates

Juan Miguel González-Sánchez , Miquel Huix-Rotllant , Nicolas Brun , Julien Morin , Carine Demelas
Atmospheric Chemistry and Physics, 2023, 23 (23), pp.15135-15147. ⟨10.5194/acp-23-15135-2023⟩
Journal articles hal-04333124v2
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An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators

Simone Bonfrate , Nicolas Ferré , Miquel Huix-Rotllant
The Journal of Chemical Physics, 2023, 158 (2), pp.021101. ⟨10.1063/5.0133646⟩
Journal articles hal-04047850v1
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni , Ignacio Fdez. Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante
Journal of Chemical Theory and Computation, 2023, 19, pp.6933 - 6991. ⟨10.1021/acs.jctc.3c00182⟩
Journal articles hal-04273607v1
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Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods

Leonardo Barneschi , Danil Kaliakin , Miquel Huix-Rotllant , Nicolas Ferré , Massimo Olivucci
Journal of Chemical Theory and Computation, 2023, 19 (22), pp.8189-8200. ⟨10.1021/acs.jctc.3c00879⟩
Journal articles hal-04291568v1
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Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Woojin Park , Marc Alías-Rodríguez , Daeheum Cho , Seunghoon Lee , Miquel Huix-Rotllant
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00746⟩
Journal articles hal-03790799v1
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Towards the engineering of a photon-only two-stroke rotary molecular motor

Michael Filatov , Marco Paolino , Robin Pierron , Andrea Cappelli , Gianluca Giorgi
Nature Communications, 2022, 13, pp.6433. ⟨10.1038/s41467-022-33695-x⟩
Journal articles hal-03834058v1
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Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1 H-NMR spectroscopies

Roger-Charles Tissier , Baptiste Rigaud , Pierre Thureau , Miquel Huix-Rotllant , Maguy Jaber
Physical Chemistry Chemical Physics, 2022, 24 (32), pp.19452-19462. ⟨10.1039/D2CP00520D⟩
Journal articles hal-03817910v1
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Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)3 and Fe(mtz)6

Marc Alías-Rodríguez , Miquel Huix-Rotllant , Coen de Graaf
Faraday Discussions, 2022, ⟨10.1039/D2FD00027J⟩
Journal articles hal-03613227v1
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On the fluorescence enhancement of arch neuronal optogenetic reporters

Leonardo Barneschi , Emanuele Marsili , Laura Pedraza-González , Daniele Padula , Luca de Vico
Nature Communications, 2022, 13 (1), pp.6432. ⟨10.1038/s41467-022-33993-4⟩
Journal articles hal-03846130v1
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Ultrafast intersystem crossing in xanthone from wavepacket dynamics

Marc Alías-Rodríguez , Coen de Graaf , Miquel Huix-Rotllant
Journal of the American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩
Journal articles hal-03425678v1
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Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine

Woojin Park , Seunghoon Lee , Miquel Huix-Rotllant , Michael Filatov , Cheol Ho Choi
Journal of Physical Chemistry Letters, 2021, 12 (18), pp.4339-4346. ⟨10.1021/acs.jpclett.1c00712⟩
Journal articles hal-03247474v1
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Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM

Miquel Huix-Rotllant
Journal articles hal-03364045v1
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Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of blue-light-induced infrared spectra of arabidopsis thaliana plant cryptochrome

Miquel Huix-Rotllant , Karno Schwinn , Nicolas Ferré
Physical Chemistry Chemical Physics, 2021, 23, pp.1666. ⟨10.1039/D0CP06070D⟩
Journal articles hal-03066310v1
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Article Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential tted atomic charges scaling linearly with the MM subsystem size

Miquel Huix-Rotllant , Nicolas Ferré
Journal of Chemical Theory and Computation, 2020, 17, pp.538-548. ⟨10.1021/acs.jctc.0c01075⟩
Journal articles hal-03015736v1
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Impact of the redox state of flavin chromophores on the UV–vis spectra, redox and acidity constants and electron affinities

Padmabati Mondal , Karno Schwinn , Miquel Huix-Rotllant
Journal of Photochemistry and Photobiology A: Chemistry, 2020, 387, pp.112164. ⟨10.1016/j.jphotochem.2019.112164⟩
Journal articles hal-02394980v1
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Effcient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome

Karno Schwinn , Nicolas Ferré , Miquel Huix-Rotllant
Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3816-3824. ⟨10.1021/acs.jctc.9b01145⟩
Journal articles hal-02395105v1
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UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein

Karno Schwinn , Nicolas Ferré , Miquel Huix-Rotllant
Physical Chemistry Chemical Physics, 2020, 22, pp.12447-12455. ⟨10.1039/D0CP01714K⟩
Journal articles hal-02722600v1

Theoretical insights into the formation and stability of radical oxygen species in cryptochromes

Padmabati Mondal , Miquel Huix-Rotllant
Physical Chemistry Chemical Physics, 2019, 21 (17), pp.8874--8882. ⟨10.1039/c9cp00782b⟩
Journal articles hal-02491554v1
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Theoretical insights into the formation and stability of radical oxygen species in cryptochrome

Padmabati Mondal , Miquel Huix-Rotllant
Physical Chemistry Chemical Physics, 2019, 21, pp.8874-8882. ⟨10.1039/C9CP00782B⟩
Journal articles hal-02088383v1
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Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size

Karno Schwinn , Nicolas Ferré , Miquel Huix-Rotllant
The Journal of Chemical Physics, 2019, 151 (4), pp.041102. ⟨10.1063/1.5115125⟩
Journal articles hal-02262433v1
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Ultrafast photochemistry of free-base porphyrin: A theoretical investigation of B → Q internal conversion mediated by dark states †

Konstantin Falahati , Carsten Hamerla , Miquel Huix-Rotllant , Irene Burghardt
Physical Chemistry Chemical Physics, 2018, 20 (18), pp.12483-12492. ⟨10.1039/C8CP00657A⟩
Journal articles hal-02079633v1
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Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad

Elisa Pieri , Vincent Ledentu , Miquel Huix-Rotllant , Nicolas Ferré
Physical Chemistry Chemical Physics, 2018, 20 (36), pp.23252-23261. ⟨10.1039/cXCP00000x/⟩
Journal articles hal-02053144v1
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Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Konstantin Falahati , Hiroyuki Tamura , Irene Burghardt , Miquel Huix-Rotllant
Nature Communications, 2018, 9 (1), ⟨10.1038/s41467-018-06615-1⟩
Journal articles hal-02079618v1

Ultrafast photochemistry of free-base porphyrin: a theoretical investigation of B -\textgreater Q internal conversion mediated by dark states

Konstantin Falahati , Carsten Hamerla , Miquel Huix-Rotllant , Irene Burghardt
Physical Chemistry Chemical Physics, 2018, 20 (18), pp.12483--12492. ⟨10.1039/c8cp00657a⟩
Journal articles hal-02091908v1

An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes

Miquel Huix-Rotllant , Nicolas Ferré
Journal of Chemical Theory and Computation, 2016, 12 (10), pp.4768 - 4777. ⟨10.1021/acs.jctc.6b00514⟩
Journal articles hal-01409046v1
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Population of triplet states in acetophenone: A quantum dynamics perspective

Miquel Huix-Rotllant , Irene Burghardt , Nicolas Ferré
Comptes Rendus. Chimie, 2016, 19 (1-2), pp.50-56. ⟨10.1016/j.crci.2015.10.002⟩
Journal articles hal-01409023v1

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions

Miquel Huix-Rotllant , Hiroyuki Tamura , Irene Burghardt
Journal of Physical Chemistry Letters, 2015, 6 (9), pp.1702--1708. ⟨10.1021/acs.jpclett.5b00336⟩
Journal articles hal-01415153v1

Photophysics of Acetophenone Interacting with DNA: Why the Road to Photosensitization is Open

Miquel Huix-Rotllant , Elise Dumont , Nicolas Ferré , Antonio Monari
Journal of Photochemistry and Photobiology, 2015, 91 (2), pp.323-330. ⟨10.1111/php.12395⟩
Journal articles hal-01234430v1

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular pi Stacking

Hiroyuki Tamura , Miquel Huix-Rotllant , Irene Burghardt , Yoann Olivier , David Beljonne
Physical Review Letters, 2015, 115 (10), pp.107401. ⟨10.1103/PhysRevLett.115.107401⟩
Journal articles hal-01415152v1

Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

Michael Filatov , Miquel Huix-Rotllant , Irene Burghardt
The Journal of Chemical Physics, 2015, 142 (18), pp.184104. ⟨10.1063/1.4919773⟩
Journal articles hal-01415154v1

Assessment of density functional theory based Delta SCF (self-consistent field) and linear response methods for longest wavelength excited states of extended pi-conjugated molecular systems

Michael Filatov , Miquel Huix-Rotllant
The Journal of Chemical Physics, 2014, 141 (2), pp.024112. ⟨10.1063/1.4887087⟩
Journal articles hal-01415171v1

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

Miquel Huix-Rotllant , Nicolas Ferré
Journal of Physical Chemistry A, 2014, 118 (25), pp.4464--4470. ⟨10.1021/jp501773n⟩
Journal articles hal-01415173v1

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

Miquel Huix-Rotllant , Nicolas Ferré
The Journal of Chemical Physics, 2014, 140 (13), pp.134305. ⟨10.1063/1.4869802⟩
Journal articles hal-01415165v1

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Alexander Nikiforov , José A. Gámez , Walter Thiel , Miquel Huix-Rotllant , Michael Filatov
The Journal of Chemical Physics, 2014, 141 (12), pp.124122. ⟨10.1063/1.4896372⟩
Journal articles hal-01415166v1

Approximate density functional theory for complex photoreactions in biological systems

Nicolas Ferré , Miquel Huix-Rotllant , Michael Filatov , Samer Gozem , Igor Schapiro
Abstracts of Papers of the American Chemical Society, 2014, 247
Journal articles hal-01415164v1

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Samer Gozem , Federico Melaccio , Alessio Valentini , Michael Filatov , Miquel Huix-Rotllant
Journal of Chemical Theory and Computation, 2014, 10 (8), pp.3074--3084. ⟨10.1021/ct500154k⟩
Journal articles hal-01415167v1

Theoretical study of the photochemical generation of triplet acetophenone

Miquel Huix-Rotllant , Didier Siri , Nicolas Ferré
Physical Chemistry Chemical Physics, 2013, 15 (44), pp.19293--19300. ⟨10.1039/c3cp52703d⟩
Journal articles hal-01415176v1

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

Miquel Huix-Rotllant , Michael Filatov , Samer Gozem , Igor Schapiro , Massimo Olivucci
Journal of Chemical Theory and Computation, 2013, 9 (9), pp.3917--3932. ⟨10.1021/ct4003465⟩
Journal articles hal-01415177v1

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

Miquel Huix-Rotllant , Andrei Ipatov , Angel Rubio , Mark E. Casida
Chemical Physics, 2011, 391 (1), pp.120--129. ⟨10.1016/j.chemphys.2011.03.019⟩
Journal articles hal-01415195v1

Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane

Miquel Huix-Rotllant , Bhaarathi Natarajan , Andrei Ipatov , C. Muhavini Wawire , Thierry Deutsch
Physical Chemistry Chemical Physics, 2010, 12 (39), ⟨10.1039/C0CP00273A⟩
Journal articles hal-01657927v1

Time-Dependent Density Functional Theory: from the Fundamentals to Nonadiabatic Dynamics

Miquel Huix-Rotllant , Nicolas Ferré , Mario Barbatti
Leticia Gonzalez; Roland Lindh. Quantum Chemistry and Dynamics of Excited States: Methods and Applications, John Wiley & Sons, Inc., 2020, 978-1-119-41775-0
Book sections hal-03016211v1

Density-Functional Methods for Excited States Preface

Nicolas Ferré , Michael Filatov , Miquel Huix-Rotllant
Ferré, N. and Filatov, M. and HuixRotllant, M. Density-Functional Methods for Excited States, 368, pp.VII--IX, 2016
Book sections hal-01415142v1

Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation

Mark E. Casida , Miquel Huix-Rotllant
Ferré, N. and Filatov, M. and HuixRotllant, M. Density-Functional Methods for Excited States, 368, pp.1--60, 2016
Book sections hal-01415146v1

Description of Conical Intersections with Density Functional Methods

Miquel Huix-Rotllant , Alexander Nikiforov , Walter Thiel , Michael Filatov
Ferré, N. and Filatov, M. and HuixRotllant, M. Density-Functional Methods for Excited States, 368, pp.445--476, 2016
Book sections hal-01415148v1