Works by Assfeld, Xavier

Results: 36

First-principles study of the reaction mechanism governing the SNAr of the dimethylamine on 2-methoxy-5-nitrothiophenes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2519-x

By:

Smaoui, Amal;
Essalah, Khaled;
Boubaker, Taoufik;
Assfeld, Xavier;
Picaud, Fabien;
Tangour, Bahouedine

Publication type:

Article

Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2471-9

By:

Francés-Monerris, Antonio;
Gros, Philippe C.;
Pastore, Mariachiara;
Assfeld, Xavier;
Monari, Antonio

Publication type:

Article

Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones.

Published in:

Molecular Physics, 2007, v. 105, n. 2/3, p. 325, doi. 10.1080/00268970601140974

By:

Jacquemin, Denis;
Assfeld, Xavier;
Preat, Julien;
Perpète, Eric A.

Publication type:

Article

Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.

Published in:

2024

By:

Mohamed, Lina Ould;
Abtouche, Soraya;
Ghoualem, Zeyneb;
Assfeld, Xavier

Publication type:

Correction Notice

Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 6, p. 1, doi. 10.1007/s00894-024-05963-8

By:

Ould Mohamed, Lina;
Abtouche, Soraya;
Ghoualem, Zeyneb;
Assfeld, Xavier

Publication type:

Article

Iterative stochastic subspace self-consistent field method.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3347-3

By:

Loos, Pierre-François;
Rivail, Jean-Louis;
Assfeld, Xavier

Publication type:

Article

Exploiting the Joint Action of Chemical Shielding and Heteronuclear Dipolar Interactions To Probe the Geometries of Strongly Hydrogen-Bonded SilanolsWe thank Prof. W. Schwieger, University of Erlangen-Nuremberg, for providing the sample of octosilicate and Prof. Colin A. Fyfe, University of British Columbia, for making this sample available to us and for stimulating discussions.

Published in:

Angewandte Chemie, 2004, v. 116, n. 27, p. 3649, doi. 10.1002/ange.200353339

By:

Carole Gardiennet;
Florea Marica;
Xavier Assfeld;
Piotr Tekely

Publication type:

Article

Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 666, doi. 10.1002/cptc.201900100

By:

Francés‐Monerris, Antonio;
Gros, Philippe C.;
Assfeld, Xavier;
Monari, Antonio;
Pastore, Mariachiara

Publication type:

Article

Front Cover: Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions (ChemPhysChem 7/2022).

Published in:

ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202200171

By:

Cebrián, Cristina;
Pastore, Mariachiara;
Monari, Antonio;
Assfeld, Xavier;
Gros, Philippe C.;
Haacke, Stefan

Publication type:

Article

Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar‐Energy Conversion: Current Status and Open Questions.

Published in:

ChemPhysChem, 2022, v. 23, n. 7, p. 1, doi. 10.1002/cphc.202100659

By:

Cebrián, Cristina;
Pastore, Mariachiara;
Monari, Antonio;
Assfeld, Xavier;
Gros, Philippe C.;
Haacke, Stefan

Publication type:

Article

NHC-Based Iron Sensitizers for DSSCs.

Published in:

Inorganics, 2018, v. 6, n. 2, p. 63, doi. 10.3390/inorganics6020063

By:

Duchanois, Thibaut;
Liu, Li;
Pastore, Mariachiara;
Monari, Antonio;
Cebrián, Cristina;
Trolez, Yann;
Darari, Mohamed;
Magra, Kevin;
Francés-Monerris, Antonio;
Domenichini, Edoardo;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Dimerisation Process of Silybin-Type Flavonolignans: Insights from Theory.

Published in:

ChemPhysChem, 2011, v. 12, n. 6, p. 1135, doi. 10.1002/cphc.201100066

By:

Košinová, Pavlína;
Gažák, Radek;
Duroux, Jean-Luc;
Lazzaroni, Roberto;
Křen, Vladimír;
Assfeld, Xavier;
Trouillas, Patrick

Publication type:

Article

Substitution effects on the optical spectra of diarylethene photochroms: ab initio insights.

Published in:

Molecular Simulation, 2010, v. 36, n. 1, p. 74, doi. 10.1080/08927020903124551

By:

Laurent, Adèle D.;
Assfeld, Xavier;
Jacquemin, Denis;
André, Jean-Marie;
Perpete, Eric A.

Publication type:

Article

An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties.

Published in:

European Journal of Inorganic Chemistry, 2015, v. 2015, n. 14, p. 2469, doi. 10.1002/ejic.201500142

By:

Duchanois, Thibaut;
Etienne, Thibaud;
Cebrián, Cristina;
Liu, Li;
Monari, Antonio;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties.

Published in:

European Journal of Inorganic Chemistry, 2014, v. 2014, n. 23, p. 3747, doi. 10.1002/ejic.201402356

By:

Duchanois, Thibaut;
Etienne, Thibaud;
Beley, Marc;
Assfeld, Xavier;
Perpète, Eric A.;
Monari, Antonio;
Gros, Philippe C.

Publication type:

Article

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1866-0

By:

Etienne, Thibaud;
Gattuso, Hugo;
Michaux, Catherine;
Monari, Antonio;
Assfeld, Xavier;
Perpète, Eric A.

Publication type:

Article

Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 3, p. 1, doi. 10.1007/s00214-015-1640-8

By:

Gattuso, Hugo;
Assfeld, Xavier;
Monari, Antonio

Publication type:

Article

Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1221-z

By:

Monari, Antonio;
Very, Thibaut;
Rivail, Jean-Louis;
Assfeld, Xavier

Publication type:

Article

Intramolecular interactions and cis peptidic bonds.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 165, doi. 10.1007/s00214-007-0258-x

By:

Loos, Pierre-François;
Assfeld, Xavier;
Rivail, Jean-Louis

Publication type:

Article

Solvent effects on the asymmetric Diels-Alder reaction between cyclopentadiene and (-)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 228, doi. 10.1007/s00214-004-0581-4

By:

Moreau, Yohann;
Loos, Pierre-François;
Assfeld, Xavier

Publication type:

Article

Electrostatic interactions in peptides. Polarisation effects due to an α-helix.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 328, doi. 10.1007/s00214-003-0513-8

By:

Assfeld, Xavier;
Ferré, Nicolas;
Rivail, Jean-Louis

Publication type:

Article

Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2530, doi. 10.1002/jcc.26027

By:

Daoudi, Syrine;
Semmeq, Abderrahmane;
Badawi, Michael;
Assfeld, Xavier;
Arfaoui, Youssef;
Pastore, Mariachiara

Publication type:

Article

Toward the understanding of the environmental effects on core ionizations.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 15, p. 1131, doi. 10.1002/jcc.23604

By:

Laurent, Adèle D.;
Glushkov, Vitaly N.;
Very, Thibaut;
Assfeld, Xavier

Publication type:

Article

Multireference space without first solving the configuration interaction problem.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 4, p. 313, doi. 10.1002/jcc.23502

By:

Glushkov, Vitaly N.;
Assfeld, Xavier

Publication type:

Article

NHC-Based Iron Sensitizers for DSSCs.

Published in:

Agriculture; Basel, 2018, v. 8, n. 5, p. 63, doi. 10.3390/inorganics6020063

By:

Duchanois, Thibaut;
Liu, Li;
Pastore, Mariachiara;
Monari, Antonio;
Cebrián, Cristina;
Trolez, Yann;
Darari, Mohamed;
Magra, Kevin;
Francés-Monerris, Antonio;
Domenichini, Edoardo;
Beley, Marc;
Assfeld, Xavier;
Haacke, Stefan;
Gros, Philippe C.

Publication type:

Article

Photophysical Properties of Ruthenium(II) Polypyridyl DNA Intercalators: Effects of the Molecular Surroundings Investigated by Theory.

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 40, p. 12901, doi. 10.1002/chem.201402963

By:

Véry, Thibaut;
Ambrosek, David;
Otsuka, Miho;
Gourlaouen, Christophe;
Assfeld, Xavier;
Monari, Antonio;
Daniel, Chantal

Publication type:

Article

<bold>Shattered Symmetry. Group Theory From the Eightfold Way to the Periodic Table</bold>. By Pieter Thyssen and Arnout Ceulemans. Oxford University Press, 2017. Pp. 528. Price GBP 52.00 (hardback). ISBN 9780190611392.

Published in:

2018

By:

Assfeld, Xavier

Publication type:

Book Review

Vibrational analysis beyond the harmonicity from Ab initio molecular dynamics: Case of cytosine in its anhydrous and aqueous forms.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 9, p. 2221, doi. 10.1002/qua.23194

By:

Carbonniere, Philippe;
Thicoipe, Sandrine;
Very, Thibault;
Assfeld, Xavier

Publication type:

Article

Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 513, doi. 10.1002/qua.22072

By:

Dumont, Élise;
Loos, Pierre‐François;
Laurent, Adèle D.;
Assfeld, Xavier

Publication type:

Article

Core-ionized and core-excited states of macromolecules.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 12, p. 2243, doi. 10.1002/qua.21410

By:

Loos, Pierre‐François;
Assfeld, Xavier

Publication type:

Article

DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 574, doi. 10.1002/qua.21182

By:

Preat, Julien;
Loos, Pierre‐François;
Assfeld, Xavier;
Jacquemin, Denis;
Perpète, Eric A.

Publication type:

Article

Exploiting the Joint Action of Chemical Shielding and Heteronuclear Dipolar Interactions To Probe the Geometries of Strongly Hydrogen-Bonded Silanols.

Published in:

Angewandte Chemie International Edition, 2004, v. 43, n. 27, p. 3565, doi. 10.1002/anie.200353339

By:

Gardiennet, Carole;
Marica, Florea;
Assfeld, Xavier;
Tekely, Piotr

Publication type:

Article

On the suitability of strictly localized orbitals for hybrid QM/MM calculations.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 4, p. 515, doi. 10.1002/jcc.20366

By:

Fornili, Arianna;
Moreau, Yohann;
Sironi, Maurizio;
Assfeld, Xavier

Publication type:

Article

Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 610, doi. 10.1002/jcc.10058

By:

Ferré, Nicolas;
Assfeld, Xavier;
Rivail, Jean-Louis

Publication type:

Article

UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2′-bipy)(dppz)(2,2′-ArPy)].

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2082-2

By:

Chantzis, Agisilaos;
Very, Thibaut;
Despax, Stéphane;
Issenhuth, Jean-Thomas;
Boeglin, Alex;
Hébraud, Pascal;
Pfeffer, Michel;
Monari, Antonio;
Assfeld, Xavier

Publication type:

Article

Insight on the interaction of polychlorobiphenyl with nucleic acid-base.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 581, doi. 10.1007/s00894-012-1580-3

By:

Abtouche, Soraya;
Very, Thibaut;
Monari, Antonio;
Brahimi, Meziane;
Assfeld, Xavier

Publication type:

Article