Quantum study of the active sites of the γ-alumina surface: chemisorption and adsorption of water, hydrogen sulfide and carbon monoxide on aluminum and oxygen sites

Autor: Maresca, O., Allouche, A. ^*, Aycard, J.P., Rajzmann, M., Clemendot, S., Hutschka, F.

Publikováno v: In Journal of Molecular Structure: THEOCHEM 2000 505(1):81-94

UV and IR photoisomerization of acetylacetone trapped in a nitrogen matrix

Autor: Manca C, Patrice Theulé, Rajzmann M, Stéphane Coussan, Aurélien Trivella, Pascale Roubin

Publikováno v: The journal of physical chemistry. A. 111(16)

UV- and IR-induced photoisomerization of acetylacetone trapped in a nitrogen matrix at 4.3 K have been carried out using a tunable optical parametric oscillator type laser, or a mercury vapor lamp, coupled with Fourier Transform IR and UV spectroscop

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78fb3564acc3be0baa918f917da1bd57
https://pubmed.ncbi.nlm.nih.gov/17394292

Quantum Chemical Study of the Photocoloration Reaction in the Napthoxazine Series

Autor: Samat A, Guglielmetti R, Aubard J, Maurel F, Dognon Jp, P. Millie, Rajzmann M

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2006, 110, pp.4759-4771. ⟨10.1021/jp054976f⟩
Journal of Physical Chemistry A, American Chemical Society, 2006, 110, pp.4759-4771. ⟨10.1021/jp054976f⟩

Ab initio and semiempirical quantum mechanical calculations were performed to study the electronic spectra of spiroxazine photochromic compounds as well as the corresponding photoisomers. Ground-state geometries were optimized based on density functi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60541932f30959055e3f5e9756f8fd52
https://hal.science/hal-00083591

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