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Electrostatic interactions in peptides. Polarisation effects due to an alpha helix.
Xavier Assfeld
,
N. Ferré
,
Rivail J.-L.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2004, 111, pp.328
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Etude théorique de réactions chimiques en phase liquide à l'aide du modèle du champ de réaction auto-cohérent
Xavier Assfeld
Thèse
tel-01777327v1
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2,5-Dithienylpyrrole (DTP) as a donor component in DTP–π–A organic sensitizers: photophysical and photovoltaic properties
Walid Sharmoukh
,
Antonio Attanzio
,
Eva Busatto
,
Thibaud Etienne
,
Stefano Carli
,
et al.
Article dans une revue
hal-01913513v1
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Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical UV−Visible Absorption
Elise Dumont
,
Adele D. Laurent
,
Xavier Assfeld
Article dans une revue
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Effect of the Enhanced Cyan Fluorescent Protein Framework on the UV/Visible Absorption Spectra of Some Chromophores
Adele D. Laurent
,
Xavier Assfeld
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Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds
Elise Dumont
,
Pierre-Francois Loos
,
Adele D. Laurent
,
Xavier Assfeld
International Journal of Quantum Chemistry Symposium, 2010, 110 (3), pp.513-523. ⟨10.1002/qua.22072⟩
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Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties
Thibaut Duchanois
,
Thibaud Etienne
,
Marc Beley
,
Xavier Assfeld
,
Eric A. Perpete
,
et al.
Article dans une revue
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Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+
Thibaut Véry
,
Stéphane Despax
,
Pascal Hebraud
,
Antonio Monari
,
Xavier Assfeld
Article dans une revue
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Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches
Timur Burganov
,
Sergey Katsyuba
,
Antonio Monari
,
Alexey Kalinin
,
Sirina Sharipova
,
et al.
Article dans une revue
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Micellar extraction of amino acids using chiral hydrophobic selectors. A comparison with chromatographic procedures
Marc Hébrant
,
Pierre Burgoss
,
Xavier Assfeld
,
Jean-Pierre Joly
Journal of the Chemical Society, Perkin Transactions 2, 2001, 181 (6), pp.998 - 1004. ⟨10.1039/b009022k⟩
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Theoretical investigation of the geometries and UV-vis spectra of poly(L-glutamic acid) featuring a photochromic azobenzene side chain
Pierre-François Loos
,
Julien Preat
,
Adele D. Laurent
,
Catherine Michaux
,
Denis Jacquemin
,
et al.
Article dans une revue
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Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes
Sajida Noureen
,
Stefano Caramori
,
Antonio Monari
,
Xavier Assfeld
,
Roberto Argazzi
,
et al.
Article dans une revue
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New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge
Thibaud Etienne
,
Xavier Assfeld
,
Antonio Monari
Article dans une revue
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Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures
Hugo Gattuso
,
Angelo Spinello
,
Alessio Terenzi
,
Xavier Assfeld
,
Giampaolo Barone
,
et al.
Article dans une revue
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A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
Antonio Monari
,
Thibaut Véry
,
Jean-Louis Rivail
,
Xavier Assfeld
Article dans une revue
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Novel quinoxalinone-based push–pull chromophores with highly sensitive emission and absorption properties towards small structural modifications
T. Burganov
,
S. Katsyuba
,
S. Sharipova
,
A. Kalinin
,
A. Monari
,
et al.
Article dans une revue
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New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties
Fabien Lachaud
,
Christophe Jeandon
,
Antonio Monari
,
Xavier Assfeld
,
Marc Beley
,
et al.
Article dans une revue
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Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions
Cristina Cebrian Avila
,
Mariachiara Pastore
,
Antonio Monari
,
Xavier Assfeld
,
Philippe Gros
,
et al.
Article dans une revue
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Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
Agisilaos Chantzis
,
Thibaut Véry
,
Chantal Daniel
,
Antonio Monari
,
Xavier Assfeld
Article dans une revue
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Electronic structure and optical properties of isolated and TiO 2 ‐grafted free base porphyrins for water oxidation
Syrine Daoudi
,
Abderrahmane Semmeq
,
Michael Badawi
,
Xavier Assfeld
,
Youssef Arfaoui
,
et al.
Article dans une revue
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Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level
Elise Dumont
,
Meilani Wibowo
,
Daniel Roca-Sanjuán
,
Marco Garavelli
,
Xavier Assfeld
,
et al.
Article dans une revue
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Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor
Antonio Francés-Monerris
,
Philippe Gros
,
Mariachiara Pastore
,
Xavier Assfeld
,
Antonio Monari
Article dans une revue
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Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
Antonio Francés‐monerris
,
Philippe Gros
,
Xavier Assfeld
,
Antonio Monari
,
Mariachiara Pastore
Article dans une revue
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Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation
Elise Dumont
,
Pierre-François Loos
,
Adele D. Laurent
,
Xavier Assfeld
Article dans une revue
hal-01116239v1
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Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks
Pierre-François Loos
,
Elise Dumont
,
Adele D. Laurent
,
Xavier Assfeld
Article dans une revue
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hal-01116187v1
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Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
Antonio Monari
,
Thibaut Véry
,
Jean-Louis Rivail
,
Xavier Assfeld
Article dans une revue
istex
hal-02189249v1
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Toward a Quantitative Assessment of Electronic Transitions’ Charge-Transfer Character
Thibaud Etienne
,
Xavier Assfeld
,
Antonio Monari
Article dans une revue
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Key Building Block of Photoresponsive Biomimetic Systems
Guillem Revilla-Lopez
,
Adele D. Laurent
,
Eric A. Perpete
,
Denis Jacquemin
,
Juan Torras
,
et al.
Article dans une revue
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Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac / mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces
Antonio Francés-Monerris
,
Kevin Magra
,
Mohamed Darari
,
Cristina Cebrian
,
Marc Beley
,
et al.
Article dans une revue
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Fluorene-imidazole dyes excited states from first-principles calculations - Topological insights
Thibaud Etienne
,
Hugo Gattuso
,
Catherine Michaux
,
Antonio Monari
,
Xavier Assfeld
,
et al.
Article dans une revue
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