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  • 1
    Publication Date: 2019-07-17
    Description: We report an ab initio investigation of the cluster effect (i.e., the formation of nearly degenerate, four member groups of rotation-vibration energy levels at higher J and K(sub a). values) in the H2Te molecule. The potential energy function has been calculated ab initio at a total of 334 molecular geometries by means of the CCSD(T) method where the (1s-4f) core electrons of Te were described by an effective core potential. The values of the potential energy function obtained cover the region up to around 10,000/cm above the equilibrium energy. On the basis of the ab initio potential, the rotation-vibration energy spectra of H2Te-130 and its deuterated isotopomers have been calculated with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics) Hamiltonian and computer program. In particular, we have calculated the rotational energy manifolds for J less than or = 40 in the vibrational ground state, the upsilon(sub 2) state, the "first triad" (the upsilon(sub l)/upsilon(sub 3)/2upsilon(sub 2) interacting vibrational states), and the "second triad" (the upsilon(sub 1) + upsilon(sub 2/upsilon(sub 2) + upsilon(sub 3)/3upsilon(sub 2) states) of H2Te-130. We find that the cluster formation in H2Te is very similar to those of of H2Se and H2S, which we have studied previously. However, contrary to semiclassical predictions, we do not determine any significant displacement of the clusters towards lower J values relative to H2Se. Hence the experimental observation of the cluster states in H2Te will be at least as difficult as in H2Se.
    Keywords: Structural Mechanics
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  • 2
    Publication Date: 2019-07-13
    Description: As solar activity steadily declined toward the cycle 24 minimum in the early months of 2017, the expectation for major solar energetic particle (SEP) events diminished with the sunspot number. It was thus surprising (though not unprecedented) when a new, potentially significant active region rotated around the East limb in early July that by midmonth was producing a series of coronal eruptions, reaching a crescendo around 23 July. This series, apparently associated with the birth of a growing pseudostreamer, produced the largest SEP event(s) seen since the solar maximum years. Activity abated with the decay of the active region, but a second episode of magnetic flux emergence in the same area in early September initiated a new round of eruptions. The western longitude of the erupting region, together with its similar coronal setting in both cases, resulted in a set of nearly homologous multipoint SEP event periods at Earth, Solar TErrestrial RElations Observatory-A and Mars (Mars Atmosphere and Volatile EvolutioN) for July and September 2017. We use a combination of WSA-ENLIL-cone heliospheric simulation results, together with SEPMOD SEP event modeling, to illustrate how the event similarities at the three observer sites can be understood from their relative positions and their connectivities to the generated interplanetary shocks.
    Keywords: Solar Physics
    Type: GSFC-E-DAA-TN60653 , Space Weather (e-ISSN 1542-7390); 16; 5; 557-568
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  • 3
    Publication Date: 2019-07-13
    Description: Solar energetic particle (SEP) event modeling (SEPMOD) has gained renewed attention in part because of the availability of a decade of multipoint measurements from STEREO (Solar TErrestrial RElations Observatory) and L1 (Lagrangian point 1) spacecraft at 1 AU (Astronomical Unit). These observations are coupled with improving simulations of the geometry and strength of heliospheric shocks obtained by using coronagraph images to send erupted material into realistic solar wind backgrounds. The STEREO and ACE (Aerosol, Cloud systems, ocean Ecosystems) measurements in particular have highlighted the sometimes surprisingly widespread nature of SEP events. It is thus an opportune time for testing SEP models, which typically focus on protons approximately 1-100 megaelectronvolts, toward both physical insight to these observations and potentially useful space radiation environment forecasting tools. Some approaches emphasize the concept of particle acceleration and propagation from close to the Sun, while others emphasize the local field line connection to a traveling, evolving shock source. Among the latter is the previously introduced SEPMOD treatment, based on the widely accessible and well-exercised WSA-ENLIL (Wang-Sheeley-Arge-ENLIL)-cone model. SEPMOD produces SEP proton time profiles at any location within the ENLIL domain. Here we demonstrate a SEPMOD version that accommodates multiple, concurrent shock sources occurring over periods of several weeks. The results illustrate the importance of considering longer-duration time periods and multiple CME (Coronal Mass Ejection) contributions in analyzing, modeling, and forecasting SEP events.
    Keywords: Solar Physics
    Type: GSFC-E-DAA-TN51112 , Space Weather (ISSN 1542-7390) (e-ISSN 1542-7390); 15; 7; 934-954
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  • 4
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    Microbiology Society
    In:  International Journal of Systematic and Evolutionary Microbiology, 67 (11). pp. 4541-4545.
    Publication Date: 2020-02-06
    Description: A Gram-positive bacterium originating from the surface-sterilized leaf of Paris polyphylla var. yunnanensis (Franch.) was characterized by using a polyphasic approach. The isolate formed yellow, smooth, circular colonies on nutrient agar with 0.2 % starch (NSA). Cells were non-motile, non-sporulating, irregular rods or cocci. Strain CPCC 203535T had the highest 16S rRNA gene sequence similarity to the type strain of Ornithinimicrobium kibberense (96.9 %) and formed the deepest branch in the genus Ornithinimicrobium in the neighbour-joining (NJ) phylogenetic tree based on 16S rRNA gene sequences. The major menaquinones of strain CPCC 203535T were MK-8(H4), MK-8(H2) and MK-8. The peptidoglycan contained ornithine as the diagnostic diamino acid. The polar lipid profile consisted of diphosphatidylglycerol (DPG), phosphatidylglycerol (PG), phosphatidylinositol (PI) and unknown lipid (UL). The major fatty acids iso-C14 : 0, iso-C15 : 0, iso-C16 : 0 and anteiso-C15 : 0 were consistent with the fatty acid patterns reported for members of the genus Ornithinimicrobium . The DNA G+C composition is 71.4 mol%. The results of physiological and biochemical tests allowed phenotypic differentiation of strain CPCC 203535T from its closest phylogenetic species in the genus Ornithinimicrobium . Strain CPCC 203535T represents a novel species of the genus Ornithinimicrobium , for which the name Ornithinimicrobium flavum sp. nov. is proposed, with CPCC 203535T (=NBRC 109452 T=KCTC 29164T) as the type strain.
    Type: Article , PeerReviewed
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  • 5
    Publication Date: 2019-09-23
    Description: This paper proposes improved guidelines for dissolved organic matter (DOM) isolation by solid phase extraction (SPE) with a styrene-divinylbenzene copolymer (PPL) sorbent, which has become an established method for the isolation of DOM from natural waters, because of its ease of application and appreciable carbon recovery. Suwannee River water was selected to systematically study the effects of critical SPE variables such as loading mass, concentration, flow rate, and up-scaling on the extraction selectivity of the PPL sorbent. High-field Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) and proton nuclear magnetic resonance (H-1 NMR) spectroscopy were performed to interpret the DOM chemical space of eluates, as well as permeates and-wash liquids with molecular resolution. Up to 89% dissolved organic carbon (DOC) recovery was obtained with a DOC/PPL mass ratio of 1:800 at a DOC concentration of 20 mg/L. With the 0 application of larger loading volumes, low proportions of highly oxygenated compounds were retained on the PPL sorbent. The effects of the flow rate on the extraction selectivity of the sorbent were marginal. Up-scaling had a limited effect on the extraction selectivity with the exception of increased self-esterification with a methanol solvent, resulting in methyl ester groups. Furthermore, the SPE/PPL extract exhibited highly authentic characteristics in comparison with original water and reverse osmosis samples. These findings will be useful for reproducibly isolating DOM with representative molecular compositions from various sources and concentrations and minimizing potential inconsistencies among interlaboratory comparative studies.
    Type: Article , PeerReviewed
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  • 6
    Publication Date: 2020-01-02
    Description: A first phytochemical investigation of apolar natural products of the seagrass Zostera marina L. (Zosteraceae) yielded cymodienol, a cyclic diarylheptanoid so far only known from the seagrass Cymodocea nodosa (Ucria) Asch. (Cymodoceaceae) and a previously undescribed diaryheptanoid, isotedearene A, which is closely related to tedarene A, a natural product previously described from the neotropic sponge Tedania ignis (Duchassaing & Michelotti, 1864) (Tedaniidae). Structures were established by mass spectrometry and extensive 1D and 2D NMR experiments.
    Type: Article , PeerReviewed
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  • 7
    Publication Date: 2019-10-08
    Description: A first phytochemical investigation of apolar natural products of the seagrass Zostera marina L. (Zosteraceae) yielded cymodienol, a cyclic diarylheptanoid so far only known from the seagrass Cymodocea nodosa (Ucria) Asch. (Cymodoceaceae) and a previously undescribed diaryheptanoid, isotedearene A, which is closely related to tedarene A, a natural product previously described from the neotropic sponge Tedania ignis (Duchassaing & Michelotti, 1864) (Tedaniidae). Structures were established by mass spectrometry and extensive 1D and 2D NMR experiments.
    Type: Article , PeerReviewed
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  • 8
    Publication Date: 2021-01-08
    Description: Zosteraphenols, two new tetracyclic diarylheptanoids were isolated from the seagrass Zostera marina. The rotameric equilibrium of the strained tetracyclic structures, involving a diastereomeric minor rotamer with opposite axial chirality, resulted in coalescent NMR spectra. Although the elusive minor rotamer was only characterized with 1H chemical shifts, the excellent agreement between experimental and DFT-calculated chemical shifts of both rotamers unequivocally supported this analysis. Absolute configuration of zosteraphenols was determined by DFT prediction of their ECD spectra.
    Type: Article , PeerReviewed
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  • 9
    Publication Date: 2024-02-07
    Description: Seasonal variations of phenolic compounds, in leaves of Zostera marina L. from the Baltic Sea near Kiel/Germany were investigated. Dominant compounds were mono- and disulfated flavonoids and phenylpropanoic acids, in particular luteolin 7,3ʹ-O-disulfate and diosmetin 7-O-sulfate as well as rosmarinic acid, a dimeric phenylpropanoid. All detected sulfated flavones showed similar seasonal trends: there were two significant concentration peaks in June and November. Moreover, two geographically distinct flavonoid chemotypes were identified based on their respective main flavonoid; one chemotype was characterized by the prevalence of luteolin 7,3ʹ-O-disulfate (German Baltic Sea), and the other by the prevalence of diosmetin 7-O-sulfate (Norwegian North Sea). Furthermore, an undescribed tetrameric phenylpropanoid, 7ʹʹ,8ʹʹ-didehydrosalvianolic acid B, was isolated and its structure was established by extensive NMR, MS, and CD experiments. This compound inhibited activity of Na+/K+-ATPase in the micro-molar range without any cytotoxic effects against human cancer and normal cells.
    Type: Article , PeerReviewed
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