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  • 1
    Electronic Resource
    Electronic Resource
    Solid phase extraction and analysis of horse urine for aminocaproic acid (1990)
    Springer
    Chromatographia 30 (1990), S. 309-310 
    Details
    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; Thin-layer ; GC/MS ; Aminocaproic acid in horse urine ; Solid phase extraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A rapid and efficient procedure is described for extraction and determination of aminocaproic acid in horse urine. Urine was extracted by passing through a bonded silica column (Bond-Elut). The adsorbed drug was washed free of endogenous materials before being eluted. The extract was then examined by thin-layer chromatography and HPLC. The purity of the extract was determined by gas chromatography-mass spectrometry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02319713
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Simple and rugged SPE method for the determination of tetracycline antibiotics in serum by HPLC using a volatile mobile phase (1997)
    Springer
    Chromatographia 44 (1997), S. 187-190 
    Details
    ISSN: 1612-1112
    Keywords: Column liquid chromatography ; Solid phase extraction ; Tetracycline in serum
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A simple and rugged SPE method for the determination of tetracycline (TC), minocycline (MC) and demeclocycline (DCC) in porcine serum by high performance liquid chromatography (HPLC) was developed. The spiked serum sample was pretreated with 2% phosphoric acid followed by a simple and rugged solid-phase extraction procedure using the OasisTM HLB extraction cartridges. High and reproducible recoveries were obtained even though the cartridges were run dry. The extracted sample analytes were injected onto a Waters SymmetryShieldTM RP8 column. The mobile phase was a simple volatile solution containing 0.1% TFA, 2% methanol and 7% acetonitrile in Water. The antibiotics were detected at 350 nm. The calibration curves were linear from 2.0 to 25.0 μg mL−1 of TC and MC with DCC as the internal standard at a concentration of 25.0 μg mL−1. For six replicate analyses, the average recoveries of TC and MC from porcine serum sample fortified at the level of 2.5 μg mL−1 were 96.1% with 1.3% RSD and 101% with 0.54% RSD; at level of 0.5 μg mL−1 the average recoveries were 88% with 1.6% RSD and 97.8% with 1.4% RSD.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02466454
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  • 3
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    A computational study of the TiO2 molecule (1988)
    In:  Other Sources
    Details
    Publication Date: 2011-08-19
    Description: A computational investigation of the ground 1A1 and lowest energy B2 states of the titanium dioxide molecule has been carried out. The treatment utilized SCF calculations in an extended basis followed by a CI treatment for each geometry. The ground state geometry agrees well with experiment, while the agreement between the computed vibrational frequency nu1 and the experimental value for a matrix isolated TiO2 is less satisfactory. Population analysis for the ground state indicates less than one excess electron on each oxygen atom. The first excited state has a linear geometry and the singlet and triplet are essentially degenerate.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 88; 2637-264
    Format: text
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  • 4
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    Half-projected Hartree-Fock calculations on several small molecules (1981)
    In:  Other Sources
    Details
    Publication Date: 2011-08-18
    Description: The half-projected Hartree-Fock (HPHF) method is examined with respect to its ability to obtain molecular correlation, describe molecular potential energy surfaces, and provide a one-particle basis for more elaborate treatments. The equivalence, aside from questions of efficiency, of two different HPHF algorithms is demonstrated. The results of calculations on H2O, C2, N2, and CH2 indicate that the performance of the HPHF method, with spin projection in appropriate cases, is roughly equivalent to limited MCSCF treatments. In particular, a small but important fraction of the correlation energy, qualitatively correct potential energy surfaces, and good one-particle orbital bases are obtained.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 74; May 1
    Format: text
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  • 5
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    Ab initio studies of the electronic structure of UF6, UF6/+/, and UF6/-/ using relativistic effective core potentials (1979)
    In:  Other Sources
    Details
    Publication Date: 2011-08-17
    Description: The paper presents ab initio calculations performed on the electronic states of UF6, UF6(+), and UF6(-) using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP for fluorine. In most of the calculations 56 valence electrons are treated explicitly using a contracted (3s 3p 2d 2f/2s2p) Gaussian basis. It is noted that various ECP's were explored, but all yield an overall charge density of U(+2.4)/F(-0.4)/6. In addition, the bonding in the ground state of UF6 is discussed. SCF and CI calculations on UF6(+) are compared with the experimental photoelectron spectrum and with previous scattered wave calculations. Further, the role of spin-orbit coupling in the states of UF6(+) and UF6(-) is covered. Finally, it is concluded that the calculated electron affinity of UF6 (7.1 eV) is considerably larger than in current experimental estimates, but the relative energies of the states of UF6(-) are in agreement (0.1-0.2 eV) with those of the experiment.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 71; Aug. 15
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  • 6
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    The lower electronic states of ClOO - A computational investigation (1985)
    In:  Other Sources
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    Publication Date: 2011-08-19
    Description: Eight doublet and eight quartet states of ClOO were investigated by ab initio CI techniques. The potential energy surfaces of the four lowest energy doublet states of both A-double-prime and A-prime symmetry indicate that only the 1 2A-double-prime state is bound. In contrast to the model provided by the HO2 radical, all of the excited doublet states investigated were repulsive with respect to dissociation to Cl + O2 and metastable or bound with respect to dissociation to ClO + O. The transitions to the excited states investigated span the visible and near UV spectral regions, but the transition moments indicate that they are very weak. Since the photolysis products are the same as those of the rapid thermal dissociation, photolysis is not expected to be an important atmospheric process. The soft bending potential for the 1 2A-prime state and the shape of the 1 4A-double-prime state in the entrance channel of the ClO + O yields Cl + O2 reaction provide a qualitative explanation for the underprediction of the low temperature reaction rate by previous trajectory calculations.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 83; 1693-170
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  • 7
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    On the use of corresponding orbitals in the calculation of nonorthogonal transition moments (1981)
    In:  Other Sources
    Details
    Publication Date: 2019-06-28
    Description: Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O2(+) and OF are also presented.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 74; June 15
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  • 8
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    Ab initio projected-unrestricted Hartree-Fock calculation of some potential energy curves for carbonyl fluoride (1980)
    In:  Other Sources
    Details
    Publication Date: 2019-06-28
    Description: Some potential energy curves for CF2O were calculated using projected-unrestricted Hartree-Fock (PUHF) theory. The calculations employed a contracted (4s 3p) Gaussian-type atomic orbital basis set. Bound states were found for the X-tilde 1A1 and 1,3A2 states while the 1,3B1 and 1,3B2 states were repulsive in the valence representation. The merits of the PUHF treatment for excited states are discussed. The results are discussed in terms of available experimental information and previous calculations with particular emphasis on the question of the photolysis channels open in the solar spectral region.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 73; Nov. 1
    Format: text
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