Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Christophe Iftner"'
Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation
Autor:
Audrey Moudens, Guillaume Rouaut, Aude Simon, Jennifer A. Noble, Christophe Iftner, Christian Aupetit, Joëlle Mascetti
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (12), pp.8516-8529. ⟨10.1039/C6CP08559H⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (12), pp.8516-8529. ⟨10.1039/C6CP08559H⟩
In this paper, we report a combined theoretical and experimental study of coronene:water interactions in low temperature argon matrices. The theoretical calculations were performed using the mixed density functional-based tight binding/force field ap
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2013, 575, pp.46-53. ⟨10.1016/j.cplett.2013.04.079⟩
Chemical Physics Letters, Elsevier, 2013, 575, pp.46-53. ⟨10.1016/j.cplett.2013.04.079⟩
Cyclic and linear MnC 2 - / 0 clusters have been theoretically studied. The 7 A 1 and 6 A 1 states of the cyclic isomer are calculated to be the ground states of the anionic and neutral cluster, respectively. All observed bands in the experimental ph
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (11), pp.2449-2467. ⟨10.1021/jp508533k⟩
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (11), pp.2449-2467. ⟨10.1021/jp508533k⟩
The present theoretical study aims at investigating the effects of an argon matrix on the structures, energetics, dynamics, and infrared (IR) spectra of small water clusters (H2O)n (n = 1-6). The potential energy surface is obtained from a hybrid sel
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.034301. ⟨10.1063/1.4861431⟩
Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.034301. ⟨10.1063/1.4861431⟩
International audience; We propose in the present paper a SCC-DFTB/FF (Self-Consistent-Charge Density Functional based Tight Binding/Force-Field) scheme adapted to the investigation of molecules trapped in rare gas environments. With respect to usual
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c0e4f73e1746c3b914b86e0c9083d1a
https://hal.archives-ouvertes.fr/hal-00935781
https://hal.archives-ouvertes.fr/hal-00935781
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (27), pp.5613-5619. ⟨10.1021/jp404815k⟩
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (27), pp.5613-5619. ⟨10.1021/jp404815k⟩
International audience; In this work, the computational quantum chemical DFT, CASPT2, and RCCSD(T) methods have been utilized to investigate the geometric and electronic structures of cyclic and linear CrC2-/0 clusters. The neutral ground state is fi
Autor:
Liana Annunziata, Matthias Schmid, Peter W. Roesky, Sophie M. Guillaume, Laurent Maron, Christophe Iftner, Iker del Rosal
Publikováno v:
Polymer Chemistry
Polymer Chemistry, Royal Society of Chemistry-RSC, 2013, 4 (10), pp.3077-3087. ⟨10.1039/C3PY00056G⟩
Polymer Chemistry, 2013, 4 (10), pp.3077-3087. ⟨10.1039/C3PY00056G⟩
Polymer Chemistry, Royal Society of Chemistry-RSC, 2013, 4 (10), pp.3077-3087. ⟨10.1039/C3PY00056G⟩
Polymer Chemistry, 2013, 4 (10), pp.3077-3087. ⟨10.1039/C3PY00056G⟩
International audience; The ring-opening polymerization (ROP) of racemic β-butyrolactone (BL), catalyzed by the homoleptic lanthanide trisborohydride complexes, [Ln(BH4)3(THF)3] with Ln = La, Nd, and Sm, is reported, together with a DFT study of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca0aaa7e6a2d5eee715a2cec4a5ce99c
https://hal.archives-ouvertes.fr/hal-00844464
https://hal.archives-ouvertes.fr/hal-00844464
Publikováno v:
Organometallics
Organometallics, American Chemical Society, 2011, 30 (17), pp.4482-4485. ⟨10.1021/om200512g⟩
Organometallics, 2011, 30 (17), pp.4482-4485. ⟨10.1021/om200512g⟩
Organometallics, American Chemical Society, 2011, 30 (17), pp.4482-4485. ⟨10.1021/om200512g⟩
Organometallics, 2011, 30 (17), pp.4482-4485. ⟨10.1021/om200512g⟩
International audience; Concerted and oxidative mechanisms for the initiation of the ROP of ε-caprolactone by divalent Sm(BH4)2(THF)2 have been computed at the DFT level and compared with experimental data. The concerted polymerization pathway is pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe6ecb2d181895a586d880e0471a6044
https://hal.archives-ouvertes.fr/hal-00694171
https://hal.archives-ouvertes.fr/hal-00694171
Publikováno v:
Organometallics; Sep2011, Vol. 30 Issue 17, p4482-4485, 4p