Miquel Huix-Rotllant

68
Documents

Publications

Publications

Deposit thumbnail

Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting

Thomas Fay , Miquel Huix-Rotllant , Nicolas Ferré

Journal of Chemical Theory and Computation, 2025, 21 (18), pp.8773-8786. ⟨10.1021/acs.jctc.5c00863⟩

Article dans une revue hal-05297211v1
Deposit thumbnail

Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators

Simone Bonfrate , Nicolas Ferré , Miquel Huix-Rotllant

Journal of Chemical Information and Modeling, 2025, ⟨10.1021/acs.jcim.5c01563⟩

Article dans une revue hal-05228734v1
Deposit thumbnail

MRSF-TDDFT: A New Tool in Quantum Chemistry for Better Understanding Molecules and Materials

Woojin Park , Seunghoon Lee , Konstantin Komarov , Vladimir Mironov , Hiroya Nakata et al.

Bulletin of the Korean Chemical Society, In press, ⟨10.1002/bkcs.70011⟩

Article dans une revue hal-04998082v1
Deposit thumbnail

Assessing spin-flip time-dependent density-functional-based tight-binding for describing Z/E photoisomerization reactions

Miquel Huix-Rotllant , Woojin Park , Mohsen Mazaherifar , Cheol Ho Choi

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2025, 144 (6), pp.41. ⟨10.1007/s00214-025-03198-1⟩

Article dans une revue hal-05187258v1
Deposit thumbnail

Toward the modeling of static electric field effects in rhodopsin photophysics using QM/MM calculations

Isabel Eder , Miquel Huix-Rotllant , Nicolas Ferré

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2025, 144 (10), pp.79. ⟨10.1007/s00214-025-03236-y⟩

Article dans une revue hal-05253963v1
Deposit thumbnail

Control of iron(II)‐tris(2,2'‐bipyridine) light‐induced excited‐state trapping via external electromagnetic fields

Marc Alías-Rodríguez , Miquel Huix-Rotllant

ChemPhysChem, In press, ⟨10.1002/cphc.202400471⟩

Article dans une revue hal-04610525v1
Deposit thumbnail

Investigating the Origin of Automatic Rhodopsin Modeling Outliers Using the Microbial Gloeobacter Rhodopsin as Testbed

Darío Barreiro-Lage , Vincent Ledentu , Jacopo D’ascenzi , Miquel Huix-Rotllant , Nicolas Ferré

Journal of Physical Chemistry B, 2024, 128 (50), pp.12368-12378. ⟨10.1021/acs.jpcb.4c05962⟩

Article dans une revue hal-04850592v1
Deposit thumbnail

Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein (GFP) Chromophore

Woojin Park , Juwon Oh , Jinseok Heon Kim , Seunghoon Lee , Ji Heon Kim et al.

Journal of Physical Chemistry Letters, 2024, 15, pp.11468 - 11475. ⟨10.1021/acs.jpclett.4c02761⟩

Article dans une revue hal-04807843v1
Deposit thumbnail

Modeling pH-dependent biomolecular photochemistry

Elisa Pieri , Oliver Weingart , Miquel Huix-Rotllant , Vincent Ledentu , Marco Garavelli et al.

Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.3c00980⟩

Article dans une revue hal-04408770v1
Deposit thumbnail

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Woojin Park , Alireza Lashkaripour , Konstantin Komarov , Seunghoon Lee , Miquel Huix-Rotllant et al.

Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.4c00640⟩

Article dans une revue hal-04628506v1
Deposit thumbnail

Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators

Thomas P Fay , Nicolas Ferré , Miquel Huix-Rotllant

Journal of Chemical Theory and Computation, 2024, 21 (1), pp.183-201. ⟨10.1021/acs.jctc.4c01219⟩

Article dans une revue hal-04848772v1
Deposit thumbnail

Influence of pump laser fluence on ultrafast myoglobin structural dynamics

Thomas Barends , Alexander Gorel , Swarnendu Bhattacharyya , Giorgio Schirò , Camila Bacellar et al.

Nature, 2024, 626 (8000), pp.905-911. ⟨10.1038/s41586-024-07032-9⟩

Article dans une revue hal-04510729v1
Deposit thumbnail

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

Vladimir Mironov , Konstantin Komarov , Jingbai Li , Igor Gerasimov , Hiroya Nakata et al.

Journal of Chemical Theory and Computation, 2024, 20 (21), pp.9464-9477. ⟨10.1021/acs.jctc.4c01117⟩

Article dans une revue hal-04807838v1
Deposit thumbnail

Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators

Simone Bonfrate , Nicolas Ferré , Miquel Huix-Rotllant

Journal of Chemical Theory and Computation, 2024, 20 (10), pp.4338-4349. ⟨10.1021/acs.jctc.4c00201⟩

Article dans une revue hal-04610504v1
Deposit thumbnail

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Konstantin Komarov , Woojin Park , Seunghoon Lee , Miquel Huix-Rotllant , Cheol Ho Choi

Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7671-7684. ⟨10.1021/acs.jctc.3c00884⟩

Article dans une revue hal-04291341v1
Deposit thumbnail

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⟩

Article dans une revue hal-04291568v1
Deposit thumbnail

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni , Ignacio Fdez. Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante et al.

Journal of Chemical Theory and Computation, 2023, 19, pp.6933 - 6991. ⟨10.1021/acs.jctc.3c00182⟩

Article dans une revue hal-04273607v1
Deposit thumbnail

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⟩

Article dans une revue hal-04047850v1
Deposit thumbnail

Direct formation of HONO through aqueous-phase photolysis of organic nitrates

Juan Miguel González-Sánchez , Miquel Huix-Rotllant , Nicolas Brun , Julien Morin , Carine Demelas et al.

Atmospheric Chemistry and Physics, 2023, 23 (23), pp.15135-15147. ⟨10.5194/acp-23-15135-2023⟩

Article dans une revue hal-04333124v2
Deposit thumbnail

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 et al.

Journal of Physical Chemistry A, 2023, 127 (49), pp.10382-10392. ⟨10.1021/acs.jpca.3c05070⟩

Article dans une revue hal-04530841v1
Deposit thumbnail

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 et al.

Journal of Chemical Theory and Computation, 2023, 19 (1), pp.147-156. ⟨10.1021/acs.jctc.2c01010⟩

Article dans une revue hal-04047864v1
Deposit thumbnail

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⟩

Article dans une revue hal-04291329v1
Deposit thumbnail

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⟩

Article dans une revue hal-04291627v1
Deposit thumbnail

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⟩

Article dans une revue hal-03613227v1
Deposit thumbnail

Towards the engineering of a photon-only two-stroke rotary molecular motor

Michael Filatov , Marco Paolino , Robin Pierron , Andrea Cappelli , Gianluca Giorgi et al.

Nature Communications, 2022, 13, pp.6433. ⟨10.1038/s41467-022-33695-x⟩

Article dans une revue hal-03834058v1
Deposit thumbnail

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 et al.

Physical Chemistry Chemical Physics, 2022, 24 (32), pp.19452-19462. ⟨10.1039/D2CP00520D⟩

Article dans une revue hal-03817910v1
Deposit thumbnail

On the fluorescence enhancement of arch neuronal optogenetic reporters

Leonardo Barneschi , Emanuele Marsili , Laura Pedraza-González , Daniele Padula , Luca de Vico et al.

Nature Communications, 2022, 13 (1), pp.6432. ⟨10.1038/s41467-022-33993-4⟩

Article dans une revue hal-03846130v1
Deposit thumbnail

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 et al.

Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00746⟩

Article dans une revue hal-03790799v1
Deposit thumbnail

Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM

Miquel Huix-Rotllant Article dans une revue hal-03364045v1
Deposit thumbnail

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⟩

Article dans une revue hal-03066310v1
Deposit thumbnail

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⟩

Article dans une revue hal-03425678v1
Deposit thumbnail

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⟩

Article dans une revue hal-03247474v1
Deposit thumbnail

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⟩

Article dans une revue hal-02395105v1
Deposit thumbnail

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⟩

Article dans une revue hal-02394980v1
Deposit thumbnail

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⟩

Article dans une revue hal-03015736v1
Deposit thumbnail

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⟩

Article dans une revue hal-02722600v1
Deposit thumbnail

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⟩

Article dans une revue hal-02262433v1
Deposit thumbnail

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⟩

Article dans une revue hal-02088383v1

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⟩

Article dans une revue hal-02491554v1
Deposit thumbnail

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/⟩

Article dans une revue hal-02053144v1
Deposit thumbnail

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⟩

Article dans une revue hal-02079618v1
Deposit thumbnail

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⟩

Article dans une revue hal-02079633v1

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⟩

Article dans une revue hal-02091908v1
Deposit thumbnail

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⟩

Article dans une revue hal-01409023v1

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⟩

Article dans une revue hal-01409046v1

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⟩

Article dans une revue 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⟩

Article dans une revue hal-01415154v1

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⟩

Article dans une revue 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⟩

Article dans une revue istex hal-01234430v1

Approximate density functional theory for complex photoreactions in biological systems

Nicolas Ferré , Miquel Huix-Rotllant , Michael Filatov , Samer Gozem , Igor Schapiro et al.

Abstracts of Papers of the American Chemical Society, 2014, 247

Article dans une revue 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 et al.

Journal of Chemical Theory and Computation, 2014, 10 (8), pp.3074--3084. ⟨10.1021/ct500154k⟩

Article dans une revue hal-01415167v1

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⟩

Article dans une revue hal-01415165v1

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⟩

Article dans une revue hal-01415173v1

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⟩

Article dans une revue hal-01415166v1

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⟩

Article dans une revue hal-01415171v1

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 et al.

Journal of Chemical Theory and Computation, 2013, 9 (9), pp.3917--3932. ⟨10.1021/ct4003465⟩

Article dans une revue hal-01415177v1

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⟩

Article dans une revue hal-01415176v1

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⟩

Article dans une revue 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 et al.

Physical Chemistry Chemical Physics, 2010, 12 (39), ⟨10.1039/C0CP00273A⟩

Article dans une revue istex 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., In press, 978-1-119-41775-0

Chapitre d'ouvrage hal-03016211v1

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

Chapitre d'ouvrage hal-01415146v1

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

Chapitre d'ouvrage hal-01415142v1

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

Chapitre d'ouvrage hal-01415148v1