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Assfeld Xavier

Xavier ASSFELD,

Professeur classe exceptionnelle,
Théorie-Modélisation-Simulation
Contact : Xavier.Assfeld@univ-lorraine.fr
Tel : 0372745280 Fax : 0372745271
 
Adresse
Théorie-Modélisation-Simulation
UMR CNRS UL 7565
Université de Lorraine
1 Boulevard des Aiguillettes, BP 70239
54506 Vandoeuvre-lès-Nancy Cedex,France

 
 
Domaine de Recherche :
Mon domaine de recherche est principalement concentré sur : le développement d’outils théoriques de la Chimie quantique pour étudier la réactivité chimique et les propriétés moléculaires des systèmes de grande taille (solvant, macromolécules). Ces dernières années, je me suis particulièrement intéressé aux états électroniques excités.

Research interests :
My research area is mainly focused on developing theoretical quantum chemistry tools to study chemical reactivity and molecular properties in large systems (solvent, macromolecules). These past years, I mainly focused on electronic excited states.
 
Recherches actuelles :
- Réponse électronique de l’environnement.
- Interactions intermoléculaires
 
Responsabilités :
- Directeur de l’école doctorale lorriane de Chimie et Physique molécualires.
- Président de la section 13 du Comité National du CNRS.
- Coordinateur du pôle Nord-Est du Réseau Français de Chimie Théorique.
- Responsable de l’équipe Théorie-Modélisation-Simulation de l’UMR
- Editeur du Jouranl of Molecular Modeling
 
Enseignements : tous les cours sont disponibles sur le serveur Arche.
- L1SVE : Atomistique et Liaison Chimique
- L3 SPC : Mécanique quantique et Chimie orbitalaire
- M1 CPM : Symétrie Multiélectronique
 
Bibliographie
 

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

Alwan, O., Chuluunbaatar, O., Assfeld, X., & Joulakian, B. B. (2015). Theoretical study of $(\gamma ,2e)$ photo-double ionization of CO 2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function. Journal of Physics B: Atomic, Molecular and Optical Physics, 48(18), 185203.
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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

Alwan, O., Chuluunbaatar, O., Assfeld, X., Naja, A., & Joulakian, B. B. (2014). (e,2e) simple ionization of CO2 by fast electron impact: use of three-center parameterized continuum wave function and Dyson orbitals. J. Phys. B: At. Mol. Opt. Phys., 47(22), 225201.
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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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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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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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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

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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Glushkov, V. N., & Assfeld, X. (2012). On orthogonality constrained multiple core-hole states and optimized effective potential method. Journal of Computational Chemistry, 33(26), 2058–2066.
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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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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

Assfeld, X., & Volatron, F. (2011). L'effet Jahn-Teller : retour sur cette notion basique faussement simple. Actualité Chimique, (350), 26–34.
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Carbonniere, P., Thicoipe, S., Very, T., & Assfeld, X. (2011). Vibrational analysis beyond the harmonicity from /ab-initio/ molecular dynamics. The case of Cytosine in its anhydrous and aqueous forms. International Journal Of Quantum Chemistry, .
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Dumont, E., Laurent, A. D., Assfeld, X., & Jacquemin, D. (2011). Performances of recently-proposed functionals for describing disulfide radical anions and similar systems. Chemical Physics Letters, 501(4-6), 245–251.
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Košinová, P., Gažák, R., Duroux, J. ‐L., Lazzaroni, R., Křen, V., Assfeld, X., & Trouillas, P. (2011). Dimerisation Process of Silybin‐Type Flavonolignans: Insights from Theory. ChemPhysChem, 12(6), 1135–1142.
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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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Revilla-López, G., Laurent, A. D., Perpète, E. A., Jacquemin, D., Torras, J., Assfeld, X., & Alemán, C. (2011). Key Building Block of Photoresponsive Biomimetic Systems. Journal of Physical Chemistry B, 115(5), 1232–1242.
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2010

Ambrosek, D., Loos, P. - F., Assfeld, X., & Daniel, C. (2010). A theoretical study of Ru(II) polypyridyl DNA intercalators: Structure and electronic absorption spectroscopy of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ complexes intercalated in guanine-cytosine base pairs. Journal of Inorganic Biochemistry, 104(9), 893–901.
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Dumont, É., Loos, P. - F., Laurent, A. D., & Assfeld, X. (2010). Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds. Int J Quantum Chem, 110(3), 513–523.
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Dumont, E., Laurent, A. D., & Assfeld, X. (2010). Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical UV−Visible Absorption. Journal of Physical Chemistry Letters, 1(2), 581–586.
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Glushkov, V. N., & Assfeld, X. (2010). Doubly, triply, and multiply excited states from a constrained optimized effective potential method. J. Chem. Phys., 132(20), 204106.
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Laurent, A., & Assfeld, X. (2010). Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores. Interdisciplinary Sciences: Computational Life Sciences, 2(1), 38–47.
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Laurent, A. D., Assfeld, X., Jacquemin, D., André, J. - M., & Perpète, E. A. (2010). Substitution effects on the optical spectra of diarylethene photochroms: Ab initio insights. Mol Simul, 36(1), 74–78.
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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” edited by L. Gorb Springer New York Publisher.
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2012

Glushkov, V. N., & Assfeld, X. (2012). 1. Constrained Optimized Effective Potential Approach for Excited States. Chapter 3.. In “Theoretical and Computational Developments in Modern Density Functional Theory”, Ed. A. K. Roy, NOVA Science Publisher New York, 2012.
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Very, T., & Assfeld, X. (2012). Ruthenium complexes triplets excited states: a key to the understanding of the light-switch Effect.. VIIe COTAW, Namur (Belgique), 12-15 septembre 2012.
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