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QM/MM Calculation on a red emitter of firefly oxyluciferin

 Romain Berraud-Pache , Isabelle Navizet
The first MOLIM General Meeting, Aug 2015, Noisy-champs, France.
Poster de conférence hal-01703300v1

Modelling absorption and emission spectra to better understand firefly bioluminescence system

 Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
Modelling Photoinduced Processes in Molecular Systems, Feb 2020, London, France
Communication dans un congrès hal-02495217v1

The use of classical Molecular Dynamic to improve Absorption and Fluorescence spectra.

 Madjid Zemmouche , Cristina Garcia-Iriepa , Romain Berraud-Pache , Isabelle Navizet
Journées GDR TheMS2019, Nov 2019, Orsay, France
Communication dans un congrès hal-02495205v1

QM/MM calculations on a newly synthesised oxyluciferin substrate: new insights into the conformational effect

 Romain Berraud-Pache , Isabelle Navizet
Physical Chemistry Chemical Physics, 2016, 18, ⟨10.1039/c6cp02585d⟩
Article dans une revue hal-01496834v1
Image document

Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation

 Madjid Zemmouche , Cristina Garcia-Iriepa , Romain Berraud-Pache , Isabelle Navizet
JTMS 2018 : Journées "Théorie, Modélisation et Simulation", May 2018, Paris, France. 14, pp.2117 - 2126, 2018
Poster de conférence hal-01799623v1

Unveiling photodegradation of natural dyes with DFT/TD-DFT

 Linh Tran , Romain Berraud-Pache , Maguy Jaber
Journée Théorie Modélisation et Simulation (JTMS), Oct 2023, Strasbourg, France.
Poster de conférence hal-04472047v1

Luminescence and Single-Molecule Magnet Behavior in Lanthanide Complexes Involving a Tetrathiafulvalene-Fused Dipyridophenazine Ligand.

 Fabrice Pointillart , Julie Jung , Romain Berraud-Pache , Boris Le Guennic , Vincent Dorcet , et al.
Inorganic Chemistry, 2015, 54 (11), pp.5384-5397. ⟨10.1021/acs.inorgchem.5b00441⟩
Article dans une revue hal-01153419v1

Importance of the modelling of the surrounding environment: example of absorption and emission spectra of oxyluciferin analogues.

 Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
7th Chinese-French Workshop in Theoretical Chemistry (CFWTC2019), May 2019, Toulouse, France
Communication dans un congrès hal-02495212v1

Keto-enol tautomerization on the bioluminescence emitter in fireflies

 Romain Berraud-Pache , Isabelle Navizet
11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany.
Poster de conférence hal-01703272v1

Modelling absorption and emission spectra taking into account the dynamic environment: example of firefly bioluminescent systems

 Isabelle Navizet , Romain Berraud-Pache , Cristina García-Iriepa , Madjid Zemmouche
Quantum Dynamics and Spectroscopy of Functional Molecular Materials and Biological Photosystems, May 2021, Les Houches, online, France
Communication dans un congrès hal-04410740v1

Modelling absorption and emission spectra taking into account the dynamic environment: example of firefly bioluminescent systems

 Cristina García-Iriepa , Romain Berraud-Pache , Madjid Zemmouche , Isabelle Navizet
SPEP’21, Nov 2021, Rennes, France
Communication dans un congrès hal-04410709v1

Light emitted by bioluminescence: A theoretical investigation

 Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
Day of Light and Matter, Nov 2021, Orsay, France
Communication dans un congrès hal-04410726v1

Chemi- and Bioluminescence of Cyclic Peroxides

 Morgane Vacher , Ignacio Fdez. Galván , Bo-Wen Ding , Stefan Schramm , Romain Berraud-Pache , et al.
Chemical Reviews, 2018, ⟨10.1021/acs.chemrev.7b00649⟩
Article dans une revue hal-01769524v1

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems

 Romain Berraud-Pache , Cristina Garcia-Iriepa , Isabelle Navizet
Frontiers in Chemistry, 2018, 6, ⟨10.3389/fchem.2018.00116⟩
Article dans une revue hal-01769590v1

Theoretical studies of bioluminescence of fireflies : how to predict the color?

 Isabelle Navizet , Cristina Garcia-Iriepa , Madjid Zemmouche , Romain Berraud-Pache
17th International Congress of Photobiology / 18th Congress of the European Society for Photobiology, Santi Nonell; John Spudich, Aug 2019, Barcelona, Spain
Communication dans un congrès hal-02495192v1

Theoretical study of excited state in a bioluminescent reaction

 Romain Berraud-Pache , Isabelle Navizet
Excited States in Complex Systems ESCS 2016 , Nov 2016, Paris, France
Communication dans un congrès hal-01703263v1

Theoretical Studies of Chemiluminescence

 Cristina Garcia-Iriepa , Isabelle Navizet , Romain Berraud-Pache
Luis Pinto da Silva. A Comprehensive Guide to Chemiluminescence, Nova Sciences Publisher, 2019, A Comprehensive Guide to Chemiluminescence, 978-1-53616-170-0
Chapitre d'ouvrage hal-02495248v1

Theoretical study of a red-emitter of firefly oxyluciferin

 Romain Berraud-Pache , Isabelle Navizet
Chemical Physics Conference (CPC2016), Oct 2016, Nancy, France
Communication dans un congrès hal-01703254v1

Calcul QM/MM sur un nouvel émetteur de la luciférine

 Romain Berraud-Pache , Isabelle Navizet
Rencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France
Communication dans un congrès hal-01703171v1

Modelling absorption and emission spectra for bioluminescence

 Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
Photo-IUPAC, Jul 2022, Amsterdam, Netherlands
Communication dans un congrès hal-04410657v1

Theoretical insights to understand when Bioluminescence and Fluorescence spectra should be alike or not

 Isabelle Navizet , Cristina Garcia-Iriepa , Romain Berraud-Pache , Madjid Zemmouche
Journées 2019 de la Société Française de Photobiologie, Nov 2019, Paris, France
Communication dans un congrès hal-02495194v1

QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies Through a Superoxide Ion

 Romain Berraud-Pache , Roland Lindh , Isabelle Navizet
Journal of Physical Chemistry B, 2018, ⟨10.1021/acs.jpcb.8b00642⟩
Article dans une revue hal-01769603v1

Role of the environment in bioluminescence emission: QM/MM study

 Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa
11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany
Communication dans un congrès hal-01703281v1
Image document

Theoretical Study of Fireflies Light Emitter and its Analogues: Color Modulation

 Madjid Zemmouche , Cristina Garcia-Iriepa , Romain Berraud-Pache , Isabelle Navizet
20th International Symposium on Bioluminescence and Chemiluminescence ISBC, May 2018, Nantes, France. 14, pp.2117 - 2126, 2018
Poster de conférence hal-01799613v1
Image document

Biocomposites based on bentonite and lecithin: An experimental approach supported by molecular dynamics

 Qiang Li , Romain Berraud-Pache , Yongjie Yang , Christelle Souprayen , Maguy Jaber
Applied Clay Science, 2023, 231, pp.106751. ⟨10.1016/j.clay.2022.106751⟩
Article dans une revue hal-03945076v1

Modelling absorption and emission spectra to better understand firefly bioluminescence system

 Isabelle Navizet , Romain Berraud-Pache , Cristina García-Iriepa , Madjid Zemmouche
French Swiss Photochemistry Symposium P-FSPS2021, Jan 2021, Grenoble, online, France
Communication dans un congrès hal-04410750v1

Intercalation of lecithin into bentonite: pH dependence and intercalation mechanism

 Qiang Li , Romain Berraud-Pache , Christelle Souprayen , Maguy Jaber
Applied Clay Science, 2023, 244, pp.107079. ⟨10.1016/j.clay.2023.107079⟩
Article dans une revue hal-04208271v1

The Light Emitter of the 2-Coumar­anone Chemiluminescence: Theoretical and Experimental Elucidation of a Possible Model for Bioluminescent Systems

 Stefan Schramm , Isabelle Navizet , Panče Naumov , Naba K. Nath , Romain Berraud-Pache , et al.
European Journal of Inorganic Chemistry, 2016, 2016 (4), pp.678-681. ⟨10.1002/ejoc.201501515⟩
Article dans une revue istex hal-01334763v1

How theoretical simulations can help to a better understanding of firefly bioluminescence ?

 Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
20th International Symposium on Bioluminescence & Chemiluminescence, May 2018, Nantes, France
Communication dans un congrès hal-01826634v1

QM/MM calculations of light emission in firefly

 Isabelle Navizet , Romain Berraud-Pache
International Workshop on Bioluminescence, Sep 2015, Beijing, China
Communication dans un congrès hal-01703147v1
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