Romain BERRAUD-PACHE



44 documents

Articles dans une revue

  • 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, 2024, pp.112242. ⟨10.1016/j.dyepig.2024.112242⟩. ⟨hal-04586447⟩
  • 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⟩
  • 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⟩
  • 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

  • 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