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Browsing by Author Assfeld, Xavier

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Showing results 1 to 17 of 17
01_Preat_A_TD-DFT_investigation_of_UV_2007.pdf.jpg

A TD-DFT investigation of UV spectra of pyranoidic dyes: a NCM vs PCM comparison

Author(s)Preat, Julien; Loos, Pierre-Francois; Assfeld, Xavier, et al
TypeJournal article
Date Published2007
Date Created-

Analyzing the selectivity and successiveness of a two-electron capture on a multiply disulfide-linked protein

Author(s)Dumont, Elise; Laurent, Adele D; Loos, Pierre-Francois, et al
TypeJournal article
Date Published2009
Date Created-
01_Loos_Core-ionized_and_core-excited_2007.pdf.jpg

Core-ionized and core-excited states of macromolecules

Author(s)Loos, Pierre-Francois; Assfeld, Xavier
TypeJournal article
Date Published2007
Date Created-

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

Author(s)Preat, Julien; Loos, Pierre-Francois; Assfeld, Xavier, et al
TypeJournal article
Date Published2007
Date Created-

Effect of ring strain on disulfide electron attachment

Author(s)Dumont, Elise; Loos, Pierre-Francois; Assfeld, Xavier
TypeJournal article
Date Published2008
Date Created-

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

Author(s)Dumont, Elise; Loos, Pierre-Francois; Laurent, Adele D, et al
TypeJournal article
Date Published2010
Date Created-

Factors governing electron capture by small disulfide loops in two-cysteine peptides

Author(s)Dumont, Elise; Loos, Pierre-Francois; Assfeld, Xavier
TypeJournal article
Date Published2008
Date Created-
01_Fornili_Frozen_core_orbitals_as_an_2006.pdf.jpg

Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods

Author(s)Fornili, Arianna; Loos, Pierre-Francois; Sironi, Maurizio, et al
TypeJournal article
Date Published2006
Date Created-

Huge disulfide-linkage's reductible potential variation induced by alpha-helix

Author(s)Dumont, Elise; Loos, Pierre-Francois; Laurent, Adele D, et al
TypeJournal article
Date Published2008
Date Created-

Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks

Author(s)Loos, Pierre-Francois; Dumont, Elise; Laurent, Adele D, et al
TypeJournal article
Date Published2009
Date Created-

Intramolecular interactions and cis peptidic bonds

Author(s)Loos, Pierre-Francois; Assfeld, Xavier; Rivail, Jean-Louis
TypeJournal article
Date Published2007
Date Created-

On The Frontier Bond Location In The QM/MM Description Of Peptides And Proteins

Author(s)Loos, Pierre-Francois; Assfeld, Xavier
TypeConference paper
Date Published2007
Date CreatedSeptember 25-30 2007

Removing the extra frontier parameters in QM/MM methods: a tentative with the Local Self-Consistent Field method

Author(s)Loos, Pierre-Francois; Fornili, A; Sironi, Maurizio, et al
TypeJournal article
Date Published2007
Date Created-

Self-Consistent Strictly Localized Orbitals

Author(s)Loos, Pierre-Francois; Assfeld, Xavier
TypeJournal article
Date Published2007
Date Created-
01_Loos_Theoretical_investigation_of_2008.pdf.jpg

Theoretical investigation of the geometries and UV/Vis spectra of Poly(L-glutamic acid) featuring photochromic azobenzene side chain

Author(s)Loos, Pierre-Francois; Preat, Julien; Laurent, Adele D, et al
TypeJournal article
Date Published2008
Date Created-
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