moteur de recherche

Les publications Hal

REFEREED JOURNAL PUBLICATIONS

Publications HAL de navizet de la collection MSME

2018

ref_biblio
Cloé Azarias, Miguel Ponce Vargas, Isabelle Navizet, Paul Fleurat-Lessard, Anthony Romieu, et al.. Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 〈10.1039/C8CP01587B〉. 〈hal-01769653〉
Accès au bibtex
BibTex
ref_biblio
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, American Chemical Society, 2018, 〈10.1021/acs.jpcb.8b00642〉. 〈hal-01769603〉
Accès au bibtex
BibTex
ref_biblio
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, Frontiers, 2018, 6, 〈10.3389/fchem.2018.00116〉. 〈hal-01769590〉
Accès au bibtex
BibTex
ref_biblio
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, American Chemical Society, 2018, 14 (4), pp.2117 - 2126. 〈10.1021/acs.jctc.7b01240〉. 〈hal-01769577〉
Accès au bibtex
BibTex
ref_biblio
Morgane Vacher, Ignacio Fdez. Galván, Bo-Wen Ding, Stefan Schramm, Romain Berraud-Pache, et al.. Chemi- and Bioluminescence of Cyclic Peroxides. Chemical Reviews, American Chemical Society, 2018, 〈10.1021/acs.chemrev.7b00649〉. 〈hal-01769524〉
Accès au bibtex
BibTex

2017

ref_biblio
Stefan Schramm, Isabelle Navizet, Durga Prasad Karothu, Pascal Oesau, Veronika Bensmann, et al.. Mechanistic investigations of the 2-coumaranone chemiluminescence. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (34), pp.22852 - 22859. 〈10.1039/C7CP03425C〉. 〈hal-01581399〉
Accès au bibtex
BibTex

2016

ref_biblio
Romain Berraud-Pache, Isabelle Navizet. QM/MM calculations on a newly synthesised oxyluciferin substrate: new insights into the conformational effect. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, 〈10.1039/c6cp02585d〉. 〈hal-01496834〉
Accès au bibtex
BibTex
ref_biblio
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, Wiley-VCH Verlag, 2016, 2016 (4), pp.678-681. 〈10.1002/ejoc.201501515〉. 〈hal-01334763〉
Accès au bibtex
BibTex

2015

ref_biblio
S. Schramm, Luiz Monteiro Leite Ciscato, Pascal Oeseau, Reimar Krieg, Jan Richter, et al.. Investigations on the synthesis and chemiluminescenceof novel 2-coumaranones - II. ARKIVOC - Online Journal of Organic Chemistry, Arkat USA Inc, 2015, 2015 (5), pp.44-59. 〈10.3998/ark.5550190.p009.044〉. 〈hal-01138602〉
Accès au bibtex
BibTex

2014

ref_biblio
S.-F. Chen, Isabelle Navizet, R. Lindh, Y.-J. Liu, N. Ferré. Hybride QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter. Journal of Physical Chemistry B, American Chemical Society, 2014, 118 (11), pp.2896-2903. 〈10.1021/jp412198w〉. 〈hal-01067667〉
Accès au bibtex
BibTex
ref_biblio
I. Fdez Galvan, H.-Y. Xiao, Isabelle Navizet, Y.-J. Liu, R. Lindh. S0 -> S3 transition in recombination products of photodissociated dihalomethanes. Molecular Physics, Taylor & Francis, 2014, 112 (5-6), pp.575-582. 〈10.1080/00268976.2013.832429〉. 〈hal-01067659〉
Accès au bibtex
BibTex

2013

ref_biblio
Isabelle Navizet, D. Roca-Sanjuan, L. Yue, Y.-J. Liu, N. Ferré, et al.. Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?. Photochemistry and Photobiology, Wiley, 2013, 89 (2), pp.319-25. 〈10.1111/php.12007〉. 〈hal-00751875〉
Accès au bibtex
BibTex
ref_biblio
S. Schramm, D. Weiss, Isabelle Navizet, D. Roca-Sanjuan, H. Brandl, et al.. Investigations on the synthesis and chemiluminescence of novel 2-coumaranones. ARKIVOC - Online Journal of Organic Chemistry, Arkat USA Inc, 2013, iii (1), pp.174-188. 〈hal-00836192〉
Accès au bibtex
BibTex

2012

ref_biblio
S.-F. Chen, Isabelle Navizet, D. Roca-Sanjuan, R. Lindh, N. Ferré, et al.. Chemiluminescence of coelenterazine and fluorescence of coelenteramide: a systematic theoretical study. Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8 (8), pp.2796−2807. 〈10.1021/ct300356j〉. 〈hal-00749387〉
Accès au bibtex
BibTex

2011

ref_biblio
S.-F. Chen, Y.-J. Liu, Isabelle Navizet, N. Ferre, W.-H. Fang, et al.. Systematic Theoretical Investigation on the Light Emitter of Firefly. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (3), pp.798--803. 〈10.1021/ct200045q〉. 〈hal-00692848〉
Accès au bibtex
BibTex

2010

ref_biblio
Isabelle Navizet, Y.-J. Liu, N. Ferré, H.-Y. Xiao, W.-H. Fang, et al.. Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.. Journal of the American Chemical Society, American Chemical Society, 2010, 132 (2), pp.706-12. 〈10.1021/ja908051h〉. 〈hal-00749370〉
Accès au bibtex
BibTex
ref_biblio
Isabelle Navizet, N. Komiha, Roberto Linguerri, Gilberte Chambaud, P. Rosmus. On the formation of S2O at low energies: An ab initio study. Chemical Physics Letters, Elsevier, 2010, 500 (4-6), pp.207-210. 〈10.1016/j.cplett.2010.10.012〉. 〈hal-00712853〉
Accès au bibtex
BibTex

2007

ref_biblio
E. Chasovskikh, E. Jochnowitz, E. Kim, J.P. Maier, Isabelle Navizet. Electronic spectrum of the AlC(2) radical.. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (47), pp.11986-9. 〈10.1021/jp075169e〉. 〈hal-00749393〉
Accès au bibtex
BibTex

2006

ref_biblio
Isabelle Navizet, Gilberte Chambaud, P. Rosmus, N. Komiha. The spin-orbit coupling in the bond formation region of the electronic ground states of O-3(+), S-3(+) and SO2+. Chemical Physics, Elsevier, 2006, 329 (1-3), pp.251--255. 〈10.1016/j.chemphys.2006.06.008〉. 〈hal-00693722〉
Accès au bibtex
BibTex

2005

ref_biblio
Roberto Linguerri, Isabelle Navizet, P. Rosmus, S. Carter, J.P. Maier. Vibrations in the B4 rhombic structure.. Journal of Chemical Physics, American Institute of Physics, 2005, 122 (3), pp.34301. 〈10.1063/1.1828045〉. 〈hal-00749402〉
Accès au bibtex
BibTex
ref_biblio
Isabelle Navizet, P. Rosmus. The asymptotic region of the potential energy surfaces relevant for the O(P-3)+SO(X-3 Sigma(-)) reaction. Chemical Physics Letters, Elsevier, 2005, 411 (4-6), pp.457--462. 〈10.1016/j.cplett.2005.06.054〉. 〈hal-00693799〉
Accès au bibtex
BibTex

COMMUNICATIONS IN INTERNATIONAL AND NATIONAL CONFERENCES

2018

ref_biblio
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. 〈https://www1.dcci.unipi.it/ppes/index.html〉. 〈hal-01826627〉
Accès au bibtex
ref_biblio
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. 〈https://isbc-2018.sciencesconf.org/〉. 〈hal-01826634〉
Accès au bibtex
ref_biblio
Cristina Garcia-Iriepa, Isabelle Navizet. Revealing Spectroscopic Features of Firefly Oxyluciferin and its Analogues by QM/MM methods. 20th International Symposium on Bioluminescence & Chemiluminescence (ISBC 2018), May 2018, Nantes, France. 〈hal-01826856〉
Accès au bibtex

2017

ref_biblio
Isabelle Navizet. QM/MM with Molcas/Tinker. The 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden. 〈http://www.kemi.uu.se/molcas/〉. 〈hal-01793201〉
Accès au bibtex
ref_biblio
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〉
Accès au bibtex
ref_biblio
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. 〈http://www.watoc2017.com/words-of-welcome.html〉. 〈hal-01703281〉
Accès au bibtex
ref_biblio
Cristina García-Iriepa, Marco Marazzi, Jérémie Leonard, Luis Manuel Frutos, Diego Sampedro And Isabelle Navizet. Studying the Effect of the Environment on the Photophysical and Photochemical Properties of a Chromophore: From MM to QM/MM Methods. Journées « Théorie, Modélisation et Simulation 2017, Jun 2017, Paris, France. 〈hal-01799520〉
Accès au bibtex

2016

ref_biblio
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. 〈http://escs2016.chimie-paristech.fr/index.html〉. 〈hal-01703263〉
Accès au bibtex
ref_biblio
Romain Berraud-Pache, Isabelle Navizet. Theoretical study of a red-emitter of firefly oxyluciferin. Chemical Physics Conference (CPC2016), Oct 2016, Nancy, France. 〈http://cpc2016nancy.wixsite.com/website/program〉. 〈hal-01703254〉
Accès au bibtex
ref_biblio
Romain Berraud-Pache, Isabelle Navizet. Calcul QM/MM sur un nouvel émetteur de la luciférine. Rencontre de Chimistes Théoriciens Francophones , Jun 2016, Lyon, France. 〈http://rctf2016.univ-lyon1.fr/fr〉. 〈hal-01703171〉
Accès au bibtex
ref_biblio
Isabelle Navizet. QM/MM study of firefly bioluminescence. The 8th Molecular Quantum Mechanics, Jun 2016, Uppsala, Sweden. 2016, 〈http://www-conference.slu.se/mqm2016/index.html〉. 〈hal-01703120〉
Accès au bibtex
ref_biblio
Stefan Schramm, Isabelle Navizet, Pascal Oesau, Dieter Weiss, Rainer Beckert. A New Class of Strongly Chemiluminescent Models for Dioxetanone-Mediated Bioluminescence. International Society for Bioluminescence and Chemiluminescence, May 2016, Tsukuba, Japan. 〈hal-01703202〉
Accès au bibtex

2015

ref_biblio
Isabelle Navizet. DFT/MM approach. CECAM DeMon Tutorial School, May 2015, Orsay, France. 〈https://www.cecam.org/workshop-1139.html〉. 〈hal-01793189〉
Accès au bibtex
ref_biblio
Isabelle Navizet, Romain Berraud-Pache. QM/MM calculations of light emission in firefly . International Workshop on Bioluminescence, Sep 2015, Beijing, China. 〈http://chem1.bnu.edu.cn/lyj/IWB1.htm〉. 〈hal-01703147〉
Accès au bibtex

2014

ref_biblio
Isabelle Navizet. Systèmes bioluminescents: ce qu’apportent les études théoriques. Journées Modélisation Paris, Sep 2014, Paris, France. 〈http://molsim.info/journees2014/〉. 〈hal-01793089〉
Accès au bibtex
ref_biblio
Isabelle Navizet. DFT study of chemiluminescence and fluorescence of coumaranone derivatives. International Symposium on Bioluminescence and Chemiluminescence, Jun 2014, Uppsala, Sweden. 〈hal-01703228〉
Accès au bibtex
ref_biblio
Isabelle Navizet. CASPT2 QM/MM calculations on bioluminescent systems. CFCAM "discussion meeting: Excited states from small molecules to more complex systems", Apr 2014, Marne-la-Vallée, France. 〈hal-01793703〉
Accès au bibtex

2013

ref_biblio
Isabelle Navizet. The light inside the fireflies: A QMMM study. 4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China. 〈hal-00840143〉
Accès au bibtex

2012

ref_biblio
Isabelle Navizet. Light emission in firefly: a theoretical study. Wiley Luminescence The Journal of Biological and Chemical Luminescence. 17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1. 〈hal-00841417〉
Accès au bibtex
ref_biblio
Isabelle Navizet. Mechanistic insights into chemiluminescent decomposition of firefly dioxetanone. Wiley Luminescence The Journal of Biological and Chemical Luminescence. 17th international symposium on bioluminescence and chemiluminescence (ISBC), May 2012, Guelph, Canada. pp.1. 〈hal-00841423〉
Accès au bibtex
ref_biblio
Isabelle Navizet. Light emision in firefly: a QMMM study. ENS Lyon. CECAM New QM/MM opportunities for in silico macromolecular photochemistry Workshop, Mar 2012, Lyon, France. pp.1. 〈hal-00778009〉
Accès au bibtex

2011

ref_biblio
Isabelle Navizet, Y.-J. Liu, S.-F. Chen, H.-Y. Xiao, N. Ferré, et al.. Modelling of firefly light emission system.. Universite de Marseille. Workshop Modelling of biologically-inspired photoacitve systems, Mar 2011, Marseille, France. pp.1. 〈hal-00778006〉
Accès au bibtex
ref_biblio
Isabelle Navizet, Y.-J. Liu, N. Ferré, R. Lindh. Theoretical Approach for Investigating Color-Modulation in Bioluminescence. 40th South African Chemical Institute National Convention SACI2011 and Federation of African Chemical Societies meeting, Jan 2011, Johannesburg, South Africa. 〈hal-00777999〉
Accès au bibtex

2010

ref_biblio
Isabelle Navizet, Y.-J. Liu, N. Ferré, R. Lindh. Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach. JOHN WILEY. 16th International Symposium on Bioluminescence and Chemiluminescence (ISBC), Apr 2010, Lyon, France. pp.1. 〈hal-00777989〉
Accès au bibtex

2008

ref_biblio
Isabelle Navizet. Dynamique moléculaire et calculs QMMM pour l'étude d'une tyrosine kinase,. ENS-ENSCP. Journée Modélisation de l'ENS-ENSCP, Paris, France, June, 16-17, 2008, (20 min)., Jun 2008, Paris, France. pp.1. 〈hal-00777974〉
Accès au bibtex
ref_biblio
Isabelle Navizet. Etude par dynamique moléculaire et approaches QMMM d'une réaction de phosphorylation au sein de la tyrosine kinase d'E. Coli.. Universite de Rennes. 11ème Rencontre des Chimistes Théoriciens Francophones (XI RCTF), Dinard, France, June 30- July 4, 2008., Jun 2008, Dinard, France. pp.1. 〈hal-00777978〉
Accès au bibtex

INVITED CONFERENCES

2018

ref_biblio
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. 〈https://isbc-2018.sciencesconf.org/〉. 〈hal-01826634〉
Accès au bibtex

2017

ref_biblio
Isabelle Navizet. QM/MM with Molcas/Tinker. The 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden. 〈http://www.kemi.uu.se/molcas/〉. 〈hal-01793201〉
Accès au bibtex
ref_biblio
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〉
Accès au bibtex

2016

ref_biblio
Isabelle Navizet. QM/MM study of firefly bioluminescence. The 8th Molecular Quantum Mechanics, Jun 2016, Uppsala, Sweden. 2016, 〈http://www-conference.slu.se/mqm2016/index.html〉. 〈hal-01703120〉
Accès au bibtex

2015

ref_biblio
Isabelle Navizet, Romain Berraud-Pache. QM/MM calculations of light emission in firefly . International Workshop on Bioluminescence, Sep 2015, Beijing, China. 〈http://chem1.bnu.edu.cn/lyj/IWB1.htm〉. 〈hal-01703147〉
Accès au bibtex

2014

ref_biblio
Isabelle Navizet. CASPT2 QM/MM calculations on bioluminescent systems. CFCAM "discussion meeting: Excited states from small molecules to more complex systems", Apr 2014, Marne-la-Vallée, France. 〈hal-01793703〉
Accès au bibtex

2013

ref_biblio
Isabelle Navizet. The light inside the fireflies: A QMMM study. 4th Chinese-French Workshop in Theoretical Chemistry, Jun 2013, Nanjing, China. 〈hal-00840143〉
Accès au bibtex

2011

ref_biblio
Isabelle Navizet, Y.-J. Liu, N. Ferré, R. Lindh. Theoretical Approach for Investigating Color-Modulation in Bioluminescence. 40th South African Chemical Institute National Convention SACI2011 and Federation of African Chemical Societies meeting, Jan 2011, Johannesburg, South Africa. 〈hal-00777999〉
Accès au bibtex

INVITED CHAPTERS IN BOOKS

Publications HAL de navizet de la collection MSME

BOOKS

GUEST EDITOR OF BOOK SERIES

Dernière mise à jour : 09/06/2015
       

Equipe de recherche du laboratoire MSME : Retour à la page d'accueil de MSME