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Hylleraas' Variational Method with Orthogonality Restrictions
V. N. Glushkov
,
Xavier Assfeld
Article dans une revue
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The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems
Jean-Louis Rivail
,
Antonio Monari
,
Xavier Assfeld
Quantum Modeling of Complex Molecular Systems, Springer International Publishing, pp.343-365, 2015
Chapitre d'ouvrage
hal-02187414v1
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Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems
Antonio Monari
,
Xavier Assfeld
Application of Computational Techniques in Pharmacy and Medicine, Springer Netherlands, pp.1-20, 2014
Chapitre d'ouvrage
hal-02187425v1
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Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex
Agisilaos Chantzis
,
Thibaut Véry
,
Antonio Monari
,
Xavier Assfeld
Article dans une revue
hal-02189251v1
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All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation
Thibaud Etienne
,
Laurent Chbibi
,
Catherine Michaux
,
Eric Perpète
,
Xavier Assfeld
,
et al.
Article dans une revue
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Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian
Hugo Gattuso
,
Xavier Assfeld
,
Antonio Monari
Article dans une revue
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A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects
Thibaud Etienne
,
Thibaut Véry
,
Eric Perpète
,
Antonio Monari
,
Xavier Assfeld
Article dans une revue
hal-01913522v1
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Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory
Thibaut Véry
,
David Ambrosek
,
Miho Otsuka
,
Christophe Gourlaouen
,
Xavier Assfeld
,
et al.
Article dans une revue
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Photophysical Investigation of Iron(II) Complexes Bearing Bidentate Annulated Isomeric Pyridine-NHC Ligands
Kevin Magra
,
Mohamed Darari
,
Edoardo Domenichini
,
Antonio Francés-Monerris
,
Cristina Cebrian
,
et al.
Article dans une revue
hal-02918450v1
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Insight on the interaction of polychlorobiphenyl with nucleic acid–base
Soraya Abtouche
,
Thibaut Véry
,
Antonio Monari
,
Meziane Brahimi
,
Xavier Assfeld
Article dans une revue
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hal-02189242v1
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Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy
Javier Segarra-Martí
,
Elena Zvereva
,
Marco Marazzi
,
Johanna Brazard
,
Elise Dumont
,
et al.
Article dans une revue
hal-01889513v1
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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
hal-02309982v1
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Physicochimie : molécules, milieux
Philippe Hapiot
,
Mustapha Abdelmoula
,
Xavier Assfeld
,
Jean Aupiais
,
Marc Baaden
,
et al.
RAPPORT DE CONJONCTURE 2010 du Comité national de la recherche scientifique, CNRS Editions, pp.243-263, 2010, 978-2-271-07263-4
Chapitre d'ouvrage
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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
Article dans une revue
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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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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
hal-01116178v1
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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
Article dans une revue
hal-01389035v1
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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⟩
Article dans une revue
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hal-01116181v1
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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
hal-01389039v1
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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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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
hal-03753199v1
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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
hal-02189248v1
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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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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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hal-01494414v1
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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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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
hal-01389034v1
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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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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
hal-01114786v1
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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
hal-01858716v1
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