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Приказ резултата 31-40 од 827
Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion
(Wiley-Blackwell, Hoboken, 2013)
The fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and ...
Cyanotoxins: Characteristics, production and degradation routes in drinking water treatment with reference to the situation in Serbia
(Oxford : Pergamon-Elsevier Science Ltd, 2013)
Cyanobacteria are members of phytoplankton of the surface freshwaters. The accelerated eutrophication of freshwaters, especially reservoirs for drinking water, by human activity has increased the occurrence and intensity ...
Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes
(Elsevier Science Inc, New York, 2004)
Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and ...
Biochemical and immunological characterization of a recombinantly-produced antifungal cysteine proteinase inhibitor from green kiwifruit (Actinidia deliciosa)
(Oxford : Pergamon-Elsevier Science Ltd, 2013)
Plant proteinase inhibitors are considered important defense molecules against insect and pathogen attack. The cysteine proteinase inhibitor (CPI) from green kiwifruit (Actinidia deliciosa) belongs to the cystatin family ...
Resistance to common organophosphate and carbamate insecticides in Aphis pomi (Hemiptera: Aphididae)
(Edp Sciences S A, Les Ulis Cedex A, 2015)
Introduction. Aphis pomi (De Geer) has developed resistance to organophosphate and carbamate insecticides, as a result of long-term application of these insecticides in conventional apple orchards. For many years, the only ...
General treatment of the multimode Jahn-Teller effect: study of fullerene cations
(Royal Soc Chemistry, Cambridge, 2013)
A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT ...
Efflux of cholesterol and phospholipids derived from the haemoglobin-lipid adduct in human red blood cells into plasma
(Elsevier, 2007)
Objective: The interior of red blood cells (RBCs) contains a variable amount of cholesterol and phospholipids bound to haemoglobin (Hb). This current study was devised to determine if this pool of lipids (termed Hb-Ch) was ...
A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory
(Amer Inst Physics, Melville, 2013)
The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For ...
Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
(Wiley-VCH Verlag Gmbh, Weinheim, 2015)
In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their ...
Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
(Royal Soc Chemistry, Cambridge, 2013)
We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or ...