Miquel Huix-Rotllant

Publications

HDR (1)

Energy dissipation in photoactive molecular systems: from gas to condensed phase Miquel Huix-Rotllant Theoretical and/or physical chemistry. Aix-Marseille Université, 2026 HDR tel-05530735v1

Article dans une revue (60)

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
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
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
MRSF-TDDFT: A New Tool in Quantum Chemistry for Better Understanding Molecules and Materials Woojin Park,Seunghoon Lee,Konstantin Komarov,Vladimir Mironov,Hiroya Nakataet al. Bulletin of the Korean Chemical Society, In press, ⟨10.1002/bkcs.70011⟩ Article dans une revue hal-04998082v1
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
Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding‐Based/Molecular Mechanics in Periodic Boundary Conditions Simone Bonfrate,Woojin Park,Dulce Trejo‐zamora,Nicolas Ferré,Cheol Ho Choiet al. Journal of Computational Chemistry, 2025, 46 (11), pp.e70107. ⟨10.1002/jcc.70107⟩ Article dans une revue hal-05556576v1
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-Rotllantet al. Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.4c00640⟩ Article dans une revue hal-04628506v1
Modeling pH-dependent biomolecular photochemistry Elisa Pieri,Oliver Weingart,Miquel Huix-Rotllant,Vincent Ledentu,Marco Garavelliet al. Journal of Chemical Theory and Computation, 2024, ⟨10.1021/acs.jctc.3c00980⟩ Article dans une revue hal-04408770v1
Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein (GFP) Chromophore Woojin Park,Juwon Oh,Jinseok Heon Kim,Seunghoon Lee,Ji Heon Kimet al. Journal of Physical Chemistry Letters, 2024, 15, pp.11468 - 11475. ⟨10.1021/acs.jpclett.4c02761⟩ Article dans une revue hal-04807843v1
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
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
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
Influence of pump laser fluence on ultrafast myoglobin structural dynamics Thomas Barends,Alexander Gorel,Swarnendu Bhattacharyya,Giorgio Schirò,Camila Bacellaret al. Nature, 2024, 626 (8000), pp.905-911. ⟨10.1038/s41586-024-07032-9⟩ Article dans une revue hal-04510729v1
OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem Vladimir Mironov,Konstantin Komarov,Jingbai Li,Igor Gerasimov,Hiroya Nakataet al. Journal of Chemical Theory and Computation, 2024, 20 (21), pp.9464-9477. ⟨10.1021/acs.jctc.4c01117⟩ Article dans une revue hal-04807838v1
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
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
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
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 Choiet al. Journal of Physical Chemistry A, 2023, 127 (49), pp.10382-10392. ⟨10.1021/acs.jpca.3c05070⟩ Article dans une revue hal-04530841v1
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
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
Direct formation of HONO through aqueous-phase photolysis of organic nitrates Juan Miguel González-Sánchez,Miquel Huix-Rotllant,Nicolas Brun,Julien Morin,Carine Demelaset al. Atmospheric Chemistry and Physics, 2023, 23 (23), pp.15135-15147. ⟨10.5194/acp-23-15135-2023⟩ Article dans une revue hal-04333124v2
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
The OpenMolcas &lt;i&gt;Web&lt;/i&gt;: A Community-Driven Approach to Advancing Computational Chemistry Giovanni Li Manni,Ignacio Fdez. Galván,Ali Alavi,Flavia Aleotti,Francesco Aquilanteet al. Journal of Chemical Theory and Computation, 2023, 19, pp.6933 - 6991. ⟨10.1021/acs.jctc.3c00182⟩ Article dans une revue hal-04273607v1
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 Ferréet al. Journal of Chemical Theory and Computation, 2023, 19 (1), pp.147-156. ⟨10.1021/acs.jctc.2c01010⟩ Article dans une revue hal-04047864v1
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-Rotllantet al. Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00746⟩ Article dans une revue hal-03790799v1
Towards the engineering of a photon-only two-stroke rotary molecular motor Michael Filatov,Marco Paolino,Robin Pierron,Andrea Cappelli,Gianluca Giorgiet al. Nature Communications, 2022, 13, pp.6433. ⟨10.1038/s41467-022-33695-x⟩ Article dans une revue hal-03834058v1
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
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 Jaberet al. Physical Chemistry Chemical Physics, 2022, 24 (32), pp.19452-19462. ⟨10.1039/D2CP00520D⟩ Article dans une revue hal-03817910v1
On the fluorescence enhancement of arch neuronal optogenetic reporters Leonardo Barneschi,Emanuele Marsili,Laura Pedraza-González,Daniele Padula,Luca de Vicoet al. Nature Communications, 2022, 13 (1), pp.6432. ⟨10.1038/s41467-022-33993-4⟩ Article dans une revue hal-03846130v1
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
Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM Miquel Huix-Rotllant Molecules, 2021, ⟨10.3390/molecules26196021⟩ Article dans une revue hal-03364045v1
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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-Rotllantet al. Journal of Chemical Theory and Computation, 2014, 10 (8), pp.3074--3084. ⟨10.1021/ct500154k⟩ Article dans une revue hal-01415167v1
Approximate density functional theory for complex photoreactions in biological systems Nicolas Ferré,Miquel Huix-Rotllant,Michael Filatov,Samer Gozem,Igor Schapiroet al. Abstracts of Papers of the American Chemical Society, 2014, 247 Article dans une revue hal-01415164v1
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
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 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 Olivucciet al. Journal of Chemical Theory and Computation, 2013, 9 (9), pp.3917--3932. ⟨10.1021/ct4003465⟩ Article dans une revue 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⟩ 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 Deutschet al. Physical Chemistry Chemical Physics, 2010, 12 (39), ⟨10.1039/C0CP00273A⟩ Article dans une revue istex hal-01657927v1

Pré-publication, Document de travail (3)

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 Choiet al. 2023 Pré-publication, Document de travail hal-04291592v1
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 2022 Pré-publication, Document de travail hal-03846131v1
Influence of pump laser fluence on ultrafast structural changes in myoglobin Thomas R.M. Barends,Swarnendu Bhattacharyya,Alexander Gorel,Giorgio Schiro,Camila Bacellaret al. 2023 Pré-publication, Document de travail hal-04291587v1

Chapitre d'ouvrage (4)

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

Ouvrages (1)

Density-Functional Methods for Excited States Nicolas Ferré,Michael Filatov,Miquel Huix-Rotllant 2016, 978-3-319-22080-2. ⟨10.1007/978-3-319-22081-9⟩ Ouvrages hal-01409079v1