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Monari Antonio

Maitre de Conférences


Theory-Modeling-Simulation

e-mail : antonio.monari@cbt.uhp-nancy.fr
Tél : +33 (0)3 83 68 43 80
Fax : +33 (0)3 83 68 43 71
 
 

 

Research Interests


My research interests are mostly focused on the development and application of molecular modeling and simulations to the study of photoactive and oxidative phenomena in complex (biological) systems.


This requires high level multiscale modeling and the continuum development of QM/MM techniques for the treatment of electronic excited states as well as electron and energy transfer phenomena.


Furthermore, we continuously tackle the modeling of complex time-resolved and multidimensional spectroscopies (2DES) in order to achieve a detailed atomistic and electronic description of the complex experimental observables and hence offer unprecedcented interpretation of complex systems.


My main research topics are :

  • DNA Photosensitization and lesions. We study the interaction between active chromophores and DNA canonical and non-canonical structure to elucidate the mechanism of photolesiopns production. In addition we also tackle the oxidative DNA damages pathways together with the possible influence of complex clustered DNA lesions on the low repair efficiency. These studies have strong relevance to unravel the mechanisms of carcinogenesis but may also help in the design of novel anticancer drugs.


 

  • Dyes for efficient renewable energy production and storage. In collaboration with experimental teams we rational design novel dyes to be used in dye sensitized solar cells having a high efficiency and a low cost.


 

  • Oxidative stress in biological membranes. Oxidative stress is a key biological phenomenon with relevance for aging and important diseases such as cancer and neurodegeneracy. We study the chemical mechanism of oxidation of membranes lipids by known biological relevant radicals. The influence of the complex macromolecular environment is properly taken into account, as well as the influence of external perturbations such as electric fields.


 

  • Methodological development in QM and QM/MM. Toachieve the previous ambitious goal a constant methodological development is needed. In particular we are interested in the quantitative characterization of the excited state density rearrangements by properly designed descriptors. We also tackle the use of non-adiabtic molecular dynamics in order to obtain a time-resolved picture of the excited states evolution, and hence properly describe photophysics and photochemistry.


 

Past Experiences
  • 2007 PhD in Chemistry University of Bologna
  • 2007-2009 Post-Doc University of Bologna
  • 2009-2010 ATER (lecturer) University of Toulouse
  • 2010- Maitre des conférences Nancy Univerité
Visiting researcher at the University of Bratislava, Tromsö and Toulouse

Publications

I am author more than 80 publications in International Journals and 4 book chapters (h-index 17).


A full updated list can be found in my google scholar or research gate profiles

Here the 5 most relevant recent publications


• Dumont E., Wibowo M., Roca-Sanjuan D., Garavelli M., Assfeld X., Monari A. “Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level” (2015) J. Phys. Chem. Lett. 6 576


• Garrec J., Monari A., Assfeld X., Mir L. M., Tarek M. "Lipid Peroxidation in Membranes : The Peroxyl Radical Does Not Float" (2014) J. Phys. Chem. Lett., 5, 1653


• Etienne T., Assfeld X., Monari A. "Toward a Quantitative Assesement of Electronic Charge-Transfer Character" (2014) J. Chem. Theory Comp. 10 3896


• Marazzi M., Mai S., Roca-Sanjuan D., Delcey M. G., Lindh R., Gonzalez L., Monari A. “Benzophenone Ultrafast Triplet Population : Revisiting the Kinetic Model by Surface-Hopping Dynamics” (2016) J. Phys. Chem. Lett. 7 622



• Bignon, E., Gattuso H., Morell C., Dumont E., Monari A. “DNA Photosensitization by an insider. Photophysics and Triplet Enrgy Transfer of 5 Methyl-2-pyrimidone deoxyribonucleoside” (2015) Chem. – Eur. J. 21, 11509


Editorial Activity


Associate Editor of Frontiers in Chemistry

 
 

Chapitres de Livre

2013

Monari, A., & Assfeld, X. (2013). Hybrid QM/MM methods: treating electronic phenomena in very large molecular systems.. in Applications of Computational Techniques in Pharmacy and Medicine L. Gorb Eds. Springer Publisher 2013.
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Monari, A., Assfeld, X. (2013). “Hybrid QM/MM methods: treating electronic phenomena in very large molecular systems”.. in “Applications of Computational Techniques in Pharmacy and Medicine” edited by L. Gorb Springer New York Publisher.
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2012

Monari, A., Scemama, A., & Caffarel, M. (2012). “Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid”.. in “Remote Instrumentation For eScience and Related Aspects”, pag. 195 edited by F. Davoli, M. Lawenda et al. Springer New York publisher.
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2011

Monari, A., & Evangelisti, S. (2011). “Finite size effects in graphene nanostructures”, book chapters in “Physics and Applications of Graphene: Theory”. (InTech ed.).
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Brevets