Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Eckhard Koglin"'
Publikováno v:
Chemistry and Physics of Lipids. 139:115-124
The effect of 2,4-dichlorophenol (DCP) on the structures and phase transitions of fully hydrated 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) liposomes was studied using FT-Raman spectroscopy. Whereas the Raman frequency shifts of the most freq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f890d6184fd03b7b697078c665eb94df
https://doi.org/10.1016/j.chemphyslip.2005.11.005
https://doi.org/10.1016/j.chemphyslip.2005.11.005
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 759:133-136
First firm evidence is reported for the binding of metabolites of methabenzthiazuron to a specific entity in humic acid. Humic acid being a complex, non-unique chemical substance, the elucidation of binding to a specific site was made plausible by NM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::928d1b25deb88b97636ccc34138f17ae
https://doi.org/10.1016/j.theochem.2005.11.013
https://doi.org/10.1016/j.theochem.2005.11.013
Publikováno v:
Vibrational Spectroscopy. 39:15-22
The IR spectra of monomeric acetic acid, both its trans and cis form, its cyclic dimer, and its methyl ester, were studied using the BLYP, PW91 and B3LYP DFT methods. As expected, comparison with previously reported Hartree–Fock and MP2 level calcu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::530326238b492882ed570028dd200a5e
https://doi.org/10.1016/j.vibspec.2004.10.003
https://doi.org/10.1016/j.vibspec.2004.10.003
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 712:233-237
We have evaluated quantum chemical methods for the calculation of 13C NMR chemical shifts in 2-aminobenzothiazole (ABT), 2-(methylamino)benzothiazole (MABT) and the reaction product from ABT with benzoic acid, important species in a variety of applic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4dab13bf6c98d7cd60e29af3e24e0216
https://doi.org/10.1016/j.theochem.2004.10.027
https://doi.org/10.1016/j.theochem.2004.10.027
Autor:
Robert J. Meier, Eckhard Koglin
Publikováno v:
Macromolecular Theory and Simulations. 13:133-139
Summary: The performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and post-Hartree-Fock CCSD(T) calc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36cf9862d68d9cbeda04992e3f350bf0
https://doi.org/10.1002/mats.200300007
https://doi.org/10.1002/mats.200300007
Publikováno v:
Vibrational Spectroscopy. 33:49-61
The interaction of metabolites such as 2-amino-benzothiazole (ABT) and 2-(methylamino)benzothiazole (MABT), originating from pesticides, is of significant importance with respect to the development of our ecosystem. The study of such complex systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::93dc9fb1ad6416ad79464094b849d177
https://doi.org/10.1016/s0924-2031(03)00093-6
https://doi.org/10.1016/s0924-2031(03)00093-6
Autor:
Eckhard Koglin, Robert J. Meier
Publikováno v:
Computational Materials Science. 27:133-137
Using density functional theory calculations we have studied ethylene polymerisation activity of experimentally studied aluminium amidinate homogeneous catalysts. We confirm an earlier picture for the amidinates that finite temperature effects need t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73ed5a127d551434b9a996c094fdad05
https://doi.org/10.1016/s0927-0256(02)00437-8
https://doi.org/10.1016/s0927-0256(02)00437-8
Autor:
Robert J. Meier, Eckhard Koglin
Publikováno v:
Soft Materials. 1:205-222
Using Density Functional Theory type calculations we have studied ethylene polymerization activity of several experimentally studied, aluminium‐based homogeneous catalysts. This has led us to a qualitative picture that captures the experimental fin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d48478a762fe583981e3a0242bf18ee7
https://doi.org/10.1081/smts-120021737
https://doi.org/10.1081/smts-120021737
Autor:
Eckhard Koglin, Robert J. Meier
Publikováno v:
Chemical Physics Letters. 353:239-243
The rotational barrier in benzaldehyde was evaluated using DFT methods and CCSD. Compared to experimental values, the calculated values are typically a factor 2 too high. Evidence is provided this also applies to N -methylbenzamide. The results once
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c29e2d73046a6fcc37d85252cb5cf08
https://doi.org/10.1016/s0009-2614(02)00032-5
https://doi.org/10.1016/s0009-2614(02)00032-5
Autor:
Eckhard Koglin, Robert J. Meier
Publikováno v:
The Journal of Physical Chemistry A. 105:3867-3874
Aluminum amidinate species, found to be active in ethylene polymerization, have been studied using a variety of computational methods, including semiempirical (AM1), Hartree−Fock and density functi...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c636d8c0cce135e3003334e0b86b12a
https://doi.org/10.1021/jp004597g
https://doi.org/10.1021/jp004597g