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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

 
 

2017

Sengul, O., Boydas, E. B., Pastore, M., Sharmouk, W., Gros, P. C., Catak, S., & Monari, A. (2017). Probing optical properties of thiophene derivatives for two-photon absorption. Theor Chem Acc, 136(6), 67.
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2016

Liu, L., Duchanois, T., Etienne, T., Monari, A., Beley, M., Assfeld, X., Haacke, stefan, & Gros, P. C. (2016). A new record excited state 3MLCT lifetime for metalorganic iron(II) complexes. Phys. Chem. Chem. Phys., .
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Pastore, M., Duchanois, T., Liu, L., Monari, A., Assfeld, X., Haacke, S., & Gros, P. C. (2016). Interfacial charge separation and photovoltaic efficiency in Fe(II)-carbene sensitized solar cells. Phys. Chem. Chem. Phys., .
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2015

Duchanois, T., Etienne, T., Cebrián, C., Liu, L., Monari, A., Beley, M., Assfeld, X., Haacke, S., & Gros, P. C. (2015). An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties. European Journal of Inorganic Chemistry, 2015(14), 2469–2477.
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Gattuso, H., Assfeld, X., & Monari, A. (2015). Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian. Theoretical Chemistry Accounts, 134(3), 1–8.
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Gattuso, H., Duchanois, T., Besancenot, V., Barbieux, C., Assfeld, X., Becuwe, P., Gros, P. C., Grandemange, S., & Monari, A. (2015). Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology. Front. Chem, , 67.
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Sharmoukh, W., Attanzio, A., Busatto, E., Etienne, T., Carli, S., Monari, A., Assfeld, X., Beley, M., Caramori, S., & Gros, P. C. (2015). 2,5-Dithienylpyrrole (DTP) as donor component in DTP-π-A organic sensitizers: photophysical and photovoltaic properties. RSC Adv., 5(6), 4041–4050.
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2014

Chantzis, A., Very, T., Despax, S., Issenhuth, J. - T., Boeglin, A., Hébraud, P., Pfeffer, M., Monari, A., & Assfeld, X. (2014). UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)]+. J Mol Model, 20(3), 1–10.
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Duchanois, T., Etienne, T., Beley, M., Assfeld, X., Perpète, E. A., Monari, A., & Gros, P. C. (2014). Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties. Eur. J. Inorg. Chem., 2014(23), 3747–3753.
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Etienne, T., Assfeld, X., & Monari, A. (2014). QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin. Computational and Theoretical Chemistry, 1040-1041, 367–372.
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Etienne, T., Chbibi, L., Michaux, C., Perpète, E. A., Assfeld, X., & Monari, A. (2014). All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation. Dyes and Pigments, 101, 203–211.
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Etienne, T., Gattuso, H., Monari, A., & Assfeld, X. (2014). QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA. Computational and Theoretical Chemistry, 1040-1041, 367–372.
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Etienne, T., Michaux, C., Monari, A., Assfeld, X., & Perpète, E. A. (2014). Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model. Dyes and Pigments, 100, 24–31.
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Garrec, J., Monari, A., Assfeld, X., Mir, L. M., & Tarek, M. (2014). Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not “Float”. J. Phys. Chem. Lett., 5(10), 1653–1658.
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Noureen, S., Argazzi, R., Monari, A., Beley, M., Assfeld, X., Bignozzi, C. A., Caramori, S., & Gros, P. C. (2014). Novel Ru-based sunlight harvesters bearing dithienylpyrrolo (DTP)-bipyridine ligands: Synthesis, characterization and photovoltaic properties. Dyes and Pigments, 101, 318–328.
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Rossi, E., Evangelisti, S., Laganà, A., Monari, A., Rampino, S., Verdicchio, M., Baldridge, K. K., Bendazzoli, G. L., Borini, S., Cimiraglia, R., Angeli, C., Kallay, P., Lüthi, H. P., Ruud, K., Sanchez-Marin, J., Scemama, A., Szalay, P. G., & Tajti, A. (2014). Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. J. Comput. Chem., 35(8), 611–621.
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2013

Abtouche, S., Very, T., Monari, A., Brahimi, M., & Assfeld, X. (2013). Insight on the interaction of polychlorobiphenyl with nucleic acid–base. J Mol Model, 19(2), 581–588.
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Chantzis, A., Very, T., Daniel, C., Monari, A., & Assfeld, X. (2013). Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes. Chemical Physics Letters, 578, 133–137.
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Dumont, É., Ferré, N., & Monari, A. (2013). Towards an accurate treatment of σ∗ ← σ transitions: Moving onto. Chemical Physics Letters, 580, 14–20.
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Dumont, E., & Monari, A. (2013). Benzophenone and DNA: Evidence for a Double Insertion Mode and Its Spectral Signature. J. Phys. Chem. Lett., 4(23), 4119–4124.
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Etienne, T., Very, T., Perpete, E. A., Monari, A., & Assfeld, X. (2013). A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects. J. Phys. Chem. B, 117(17), 4973–4980.
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Giner, E., Bendazzoli, G. L., Evangelisti, S., & Monari, A. (2013). Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H-n rings and chains. J. Chem. Phys., 138(7), 074315.
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Helal, W., Evangelisti, S., Leininger, T., & Monari, A. (2013). A FCI benchmark on beryllium dimer: The lowest singlet and triplet states. Chem. Phys. Lett., 568, 49–54.
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Monari, A., Rivail, J. - L., & Assfeld, X. (2013). Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations. Accounts Chem. Res., 46(2), 596–603.
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2012

Allard, N. F., Monari, A., Deguilhem, B., & Gadéa, F. X. (2012). Comparative Study of Emission Spectra of He(3S)-He(2P) at 706 and 728 nm Due to the Triplet and Singlet Transitions. J. Phys.: Conf. Ser., 397(1), 012035.
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Bendazzoli, G. L., Evangelisti, S., & Monari, A. (2012). Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons. International Journal of Quantum Chemistry, 112(3), 653–664.
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Chantzis, A., Very, T., Monari, A., & Assfeld, X. (2012). Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex. J. Chem. Theory Comput., 8(5), 1536–1541.
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Lachaud, F., Jeandon, C., Beley, M., Ruppert, R., Gros, P. C., Monari, A., & Assfeld, X. (2012). Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study. J. Phys. Chem. A, 116(44), 10736–10744.
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Lachaud, F., Jeandon, C., Monari, A., Assfeld, X., Beley, M., Ruppert, R., & Gros, P. C. (2012). New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties. Dalton Trans., 41(41), 12865–12871.
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Monari, A., Very, T., Rivail, J. - L., & Assfeld, X. (2012). A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra. Computational and Theoretical Chemistry, 990, 119–125.
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Monari, A., Very, T., Rivail, J. - L., & Assfeld, X. (2012). Effects of mutations on the absorption spectra of copper proteins: a QM/MM study. Theor Chem Acc, 131(5), 1–9.
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Noureen, S., Caramori, S., Monari, A., Assfeld, X., Argazzi, R., Bignozzi, C. A., Beley, M., & Gros, P. C. (2012). Strong PI-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes. Dalton Trans., 41(16), 4833–4844.
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Verdicchio, M., Evangelisti, S., Leininger, T., & Monari, A. (2012). On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu). The Journal of Chemical Physics, 136(9).
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Very, T., Despax, S., Hébraud, P., Monari, A., & Assfeld, X. (2012). Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+. Phys. Chem. Chem. Phys., 14(36), 12496–12504.
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Zanna, N., Monari, A., & Assfeld, X. (2012). Theoretical Study of the Absorption Spectrum of a Photoisomerizable Iron Complex. J. Phys. Chem. A, 116(48), 11905–11912.
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2011

Bendazzoli, G. L., Evangelisti, S., & Monari, A. (2011). Asymptotic analysis of the localization spread and polarizability of 1‐D noninteracting electrons. International Journal of Quantum Chemistry, .
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Bendazzoli, G. L., Evangelisti, S., Monari, A. (2011). Full configuration interaction study of the metal-insulator transition in model systems: HN linear chains (N=4, 6, …, 16). International Journal of Quantum Chemistry, .
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Monari, A., Assfeld, X., Beley, M., & Gros, P. C. (2011). Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells. J. Phys. Chem. A, 115(15), 3596–3603.
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Rampino, S., Monari, A., Rossi, E., Evangelisti, S., & Laganà, A. (2011). A priori modeling of chemical reactions on computational grid platforms: workflows and data models. Chemical Physics, .
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Verdicchio, M., Evangelisti, S., Leininger, T., Sánchez-Marín, J., & Monari, A. (2011). Coupled-Cluster study of 'no-pair' bonding in the tetrahedral Cu4 cluster. Chemical Physics Letters, 503(4-6), 215–219.
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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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