Carte de visite
Présentation
Dernières publications
Liste des publications
Carte de visite
Présentation
Ma recherche s’articule sur la modélisation de systèmes chimiques par la chimie computationnelle. Je suis spécialisé dans l’étude de systèmes photochimiques (états excités et propriétés photophysiques) et multi-échelles (protéines, surfaces).
J’utilise pour cela des codes de chimie quantiques comme ORCA et VASP ou de simulations moléculaires, AMBER.
Je travaille actuellement sur la modélisation des pigments laqués, plus particulièrement sur l’interaction entre un colorant et une surface. En utilisant une grande variété de méthodes, on peut calculer plusieurs grandeurs d’intérêts comme les spectres IR/UV-vis, RMN et RPE ou les énergies d’adsorption.
Des études de dynamiques moléculaires peuvent également réalisées afin de comprendre l’orientation des colorants sur une surface ou l’auto-organisation de liants comme le blanc d’œuf (lécithine).
Dernières publications
Liste des publications
48 documents
Articles dans une revue
- Thanh Huyen Linh Tran, Romain Berraud-Pache, Maguy Jaber. In-silico color prediction process for natural dyes in Madder. Dyes and Pigments, 2025, 237, pp.112701. ⟨10.1016/j.dyepig.2025.112701⟩. ⟨hal-04956367⟩
- Linh Tran, Maguy Jaber, Romain Berraud-Pache. Progress in modeling complex dye mixtures: a case study for cultural heritage. New Journal of Chemistry, 2025, ⟨10.1039/D4NJ05450D⟩. ⟨hal-05015201⟩
- Qiang Li, Laurence de Viguerie, Lucie Laporte, Romain Berraud-Pache, Guanzheng Zhuang, et al.. Oily bioorganoclays in drilling fluids: Micro and macroscopic properties. Applied Clay Science, 2024, 247, pp.107186. ⟨10.1016/j.clay.2023.107186⟩. ⟨hal-04443274⟩
- Thanh Huyen Linh Tran, Baptiste Rigaud, Maguy Jaber, Romain Berraud-Pache. Rapid and Complete Prediction of Alizarin in Solution by Combining Experimental Data with Computational Methods. Dyes and Pigments, In press, ⟨10.1016/j.dyepig.2024.112242⟩. ⟨hal-04586447⟩
- Qiang Li, Romain Berraud-Pache, Christelle Souprayen, Maguy Jaber. Intercalation of lecithin into bentonite: pH dependence and intercalation mechanism. Applied Clay Science, 2023, 244, pp.107079. ⟨10.1016/j.clay.2023.107079⟩. ⟨hal-04208271⟩
- Qiang Li, Romain Berraud-Pache, Yongjie Yang, Christelle Souprayen, Maguy Jaber. Biocomposites based on bentonite and lecithin: An experimental approach supported by molecular dynamics. Applied Clay Science, 2023, 231, pp.106751. ⟨10.1016/j.clay.2022.106751⟩. ⟨hal-03945076⟩
- Romain Berraud-Pache, Eduardo Santamaría-Aranda, Bernardo de Souza, Giovanni Bistoni, Frank Neese, et al.. Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science, 2021, 12 (8), pp.2916 - 2924. ⟨10.1039/d0sc06575g⟩. ⟨hal-03196001⟩
- César Carrasco-López, Juliana Ferreira, Nathan Lui, Stefan Schramm, Romain Berraud-Pache, et al.. Beetle luciferases with naturally red- and blue-shifted emission. Life Science Alliance, 2018, 1 (4), pp.e201800072. ⟨hal-02047299⟩
- Romain Berraud-Pache, Cristina Garcia-Iriepa, Isabelle Navizet. Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems. Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00116⟩. ⟨hal-01769590⟩
- Romain Berraud-Pache, Roland Lindh, Isabelle Navizet. QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies Through a Superoxide Ion. Journal of Physical Chemistry B, 2018, ⟨10.1021/acs.jpcb.8b00642⟩. ⟨hal-01769603⟩
- Cristina Garcia-Iriepa, Pauline Gosset, Romain Berraud-Pache, Madjid Zemmouche, Gregory Taupier, et al.. Simulation and Analysis of the Spectroscopic Properties of Oxyluciferin and Its Analogues in Water. Journal of Chemical Theory and Computation, 2018, 14 (4), pp.2117 - 2126. ⟨10.1021/acs.jctc.7b01240⟩. ⟨hal-01769577⟩
- Morgane Vacher, Ignacio Fdez. Galván, Bo-Wen Ding, Stefan Schramm, Romain Berraud-Pache, et al.. Chemi- and Bioluminescence of Cyclic Peroxides. Chemical Reviews, 2018, ⟨10.1021/acs.chemrev.7b00649⟩. ⟨hal-01769524⟩
- Stefan Schramm, Isabelle Navizet, Panče Naumov, Naba K. Nath, Romain Berraud-Pache, et al.. The Light Emitter of the 2-Coumaranone Chemiluminescence: Theoretical and Experimental Elucidation of a Possible Model for Bioluminescent Systems. European Journal of Inorganic Chemistry, 2016, 2016 (4), pp.678-681. ⟨10.1002/ejoc.201501515⟩. ⟨hal-01334763⟩
- Romain Berraud-Pache, Isabelle Navizet. QM/MM calculations on a newly synthesised oxyluciferin substrate: new insights into the conformational effect. Physical Chemistry Chemical Physics, 2016, 18, ⟨10.1039/c6cp02585d⟩. ⟨hal-01496834⟩
- Fabrice Pointillart, Julie Jung, Romain Berraud-Pache, Boris Le Guennic, Vincent Dorcet, et al.. Luminescence and Single-Molecule Magnet Behavior in Lanthanide Complexes Involving a Tetrathiafulvalene-Fused Dipyridophenazine Ligand.. Inorganic Chemistry, 2015, 54 (11), pp.5384-5397. ⟨10.1021/acs.inorgchem.5b00441⟩. ⟨hal-01153419⟩
Communications dans un congrès
- Linh Tran, Romain Berraud-Pache. Using computational chemistry to explore the dyeing process and decipher the secrets of Madder molecules. MeSU Users Event 2023, Nov 2023, Paris, France. ⟨hal-04472004⟩
- Linh Tran, Romain Berraud-Pache, Maguy Jaber. Photodegradation of Hydroxyanthraquinones associated with mordants. Journée Théorie Modélisation et Simulation (JTMS) 2023, Oct 2023, Strasbourg, France. ⟨hal-04471938⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. Modelling absorption and emission spectra for bioluminescence. Photo-IUPAC, Jul 2022, Amsterdam, Netherlands. ⟨hal-04410657⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. Modélisation des spectres d’absorption et d’émission du système bioluminescent de la luciole par des approches QM/MM. Rencontre des Chimistes Théoriciens Francophones 2022, Jun 2022, Bordeaux, France. ⟨hal-04561222⟩
- Cristina García-Iriepa, Romain Berraud-Pache, Madjid Zemmouche, Isabelle Navizet. Modelling absorption and emission spectra taking into account the dynamic environment: example of firefly bioluminescent systems. SPEP’21, Nov 2021, Rennes, France. ⟨hal-04410709⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. Light emitted by bioluminescence: A theoretical investigation. Day of Light and Matter, Nov 2021, Orsay, France. ⟨hal-04410726⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina García-Iriepa, Madjid Zemmouche. Modelling absorption and emission spectra taking into account the dynamic environment: example of firefly bioluminescent systems. Quantum Dynamics and Spectroscopy of Functional Molecular Materials and Biological Photosystems, May 2021, Les Houches, online, France. ⟨hal-04410740⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina García-Iriepa, Madjid Zemmouche. Modelling absorption and emission spectra to better understand firefly bioluminescence system. French Swiss Photochemistry Symposium P-FSPS2021, Jan 2021, Grenoble, online, France. ⟨hal-04410750⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. Modelling absorption and emission spectra to better understand firefly bioluminescence system. Modelling Photoinduced Processes in Molecular Systems, Feb 2020, London, France. ⟨hal-02495217⟩
- Isabelle Navizet, Cristina Garcia-Iriepa, Romain Berraud-Pache, Madjid Zemmouche. Theoretical insights to understand when Bioluminescence and Fluorescence spectra should be alike or not. Journées 2019 de la Société Française de Photobiologie, Nov 2019, Paris, France. ⟨hal-02495194⟩
- Madjid Zemmouche, Cristina Garcia-Iriepa, Romain Berraud-Pache, Isabelle Navizet. The use of classical Molecular Dynamic to improve Absorption and Fluorescence spectra.. Journées GDR TheMS2019, Nov 2019, Orsay, France. ⟨hal-02495205⟩
- Isabelle Navizet, Cristina Garcia-Iriepa, Madjid Zemmouche, Romain Berraud-Pache. Theoretical studies of bioluminescence of fireflies : how to predict the color?. 17th International Congress of Photobiology / 18th Congress of the European Society for Photobiology, Santi Nonell; John Spudich, Aug 2019, Barcelona, Spain. ⟨hal-02495192⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. Importance of the modelling of the surrounding environment: example of absorption and emission spectra of oxyluciferin analogues.. 7th Chinese-French Workshop in Theoretical Chemistry (CFWTC2019), May 2019, Toulouse, France. ⟨hal-02495212⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa. Is the tautomerization of firefly oxyluciferin feasible at the excited state inside the protein?. Photoinduced Processes in Embedded Systems, Jun 2018, Pisa, Italy. ⟨hal-01826627⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa, Madjid Zemmouche. How theoretical simulations can help to a better understanding of firefly bioluminescence ?. 20th International Symposium on Bioluminescence & Chemiluminescence, May 2018, Nantes, France. ⟨hal-01826634⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa. Blue-Green-Red bioluminescence: theoretical insights, Japanese Symposium of Bioluminescence and Chemiluminescence. Japanese Symposium of Bioluminescence and Chemiluminescence , Oct 2017, Tokyo, Japan. ⟨hal-01793139⟩
- Isabelle Navizet, Romain Berraud-Pache, Cristina Garcia-Iriepa. Role of the environment in bioluminescence emission: QM/MM study. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany. ⟨hal-01703281⟩
- Romain Berraud-Pache, Isabelle Navizet. Theoretical study of excited state in a bioluminescent reaction. Excited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France. ⟨hal-01703263⟩
- Romain Berraud-Pache, Isabelle Navizet. Theoretical study of a red-emitter of firefly oxyluciferin. Chemical Physics Conference (CPC2016), Oct 2016, Nancy, France. ⟨hal-01703254⟩
- Romain Berraud-Pache, Isabelle Navizet. Calcul QM/MM sur un nouvel émetteur de la luciférine. Rencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France. ⟨hal-01703171⟩
- Isabelle Navizet, Romain Berraud-Pache. QM/MM calculations of light emission in firefly . International Workshop on Bioluminescence, Sep 2015, Beijing, China. ⟨hal-01703147⟩
Poster de conférence
- Linh Tran, Romain Berraud-Pache, Maguy Jaber. Unveiling photodegradation of natural dyes with DFT/TD-DFT. Journée Théorie Modélisation et Simulation (JTMS), Oct 2023, Strasbourg, France. . ⟨hal-04472047⟩
- Linh Tran, Romain Berraud-Pache, Maguy Jaber. Deciphering natural dyes with computational chemistry. La spectroscopie vibrationnelle, de la théorie à la pratique, May 2023, Deauville, France. , 2023. ⟨hal-04472049⟩
- Isabelle Navizet, Cristina Garcia-Iriepa, Romain Berraud-Pache, Madjid Zemmouche. Prediction of the color in firefly bioluminescent system: a mixed quantum and classical dynamic study. Women in Bioinformatics and Data Science LA 1st Workshop, virtual conference, Sep 2020, Virtual conference, France. ⟨hal-04412402⟩
- Madjid Zemmouche, Cristina Garcia-Iriepa, Romain Berraud-Pache, Isabelle Navizet. Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation. 20th International Symposium on Bioluminescence and Chemiluminescence ISBC, May 2018, Nantes, France. 14, pp.2117 - 2126, 2018. ⟨hal-01799613⟩
- Madjid Zemmouche, Cristina Garcia-Iriepa, Romain Berraud-Pache, Isabelle Navizet. Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation. JTMS 2018 : Journées "Théorie, Modélisation et Simulation", May 2018, Paris, France. 14, pp.2117 - 2126, 2018. ⟨hal-01799623⟩
- Romain Berraud-Pache, Isabelle Navizet. Keto-enol tautomerization on the bioluminescence emitter in fireflies. 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany. . ⟨hal-01703272⟩
- Romain Berraud-Pache, Isabelle Navizet. QM/MM Calculation on a red emitter of firefly oxyluciferin. The first MOLIM General Meeting, Aug 2015, Noisy-champs, France. . ⟨hal-01703300⟩
- Romain Berraud-Pache, Isabelle Navizet. QM/MM calculation on a red emitter of firefly oxyluciferin. Modeling Photoactive Molecules MPM 2015, Apr 2015, Nantes, France. . ⟨hal-01703308⟩
Chapitres d'ouvrage
- Cristina Garcia-Iriepa, Isabelle Navizet, Romain Berraud-Pache. Theoretical Studies of Chemiluminescence. Luis Pinto da Silva. A Comprehensive Guide to Chemiluminescence, Nova Sciences Publisher, 2019, A Comprehensive Guide to Chemiluminescence, 978-1-53616-170-0. ⟨hal-02495248⟩
Pré-publications, Documents de travail
- Linh Tran, Romain Berraud-Pache, Maguy Jaber. Rapid and complete prediction of Madder natural dyes’ color and properties through computational method. 2024. ⟨hal-04471920⟩
- Chloé Geoffroy, Romain Berraud-Pache, Nicolas Chéron, Isabelle Mccort-Tranchepain, Pierre Paoletti, et al.. Reversible inhibition of GluN2B-containing NMDA receptors with anin situred-shifted, photoswitchable antagonist. 2023. ⟨hal-04272151⟩
Thèses
- Romain Berraud-Pache. Etude QM/MM de systèmes bioluminescents. Théorie spectrale [math.SP]. Université Paris-Est, 2017. Français. ⟨NNT : 2017PESC1033⟩. ⟨tel-01679340⟩
Documents récupérés de l'archive ouverte HAL 