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  • Chemistry  (10)
  • Computational Chemistry and Molecular Modeling  (3)
  • Wiley-Blackwell  (13)
  • BioMed Central
  • 2010-2014
  • 1995-1999  (2)
  • 1970-1974  (11)
  • 1960-1964
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Keywords
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  • Wiley-Blackwell  (13)
  • BioMed Central
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  • 1
    Electronic Resource
    Electronic Resource
    A study of dynamic quadrupolar and octupolar excitations and calculations on excited d and f states of atom and ions: He-sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 465-486 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quadrupolar and octupolar distortion of the ions in the He-sequence caused by an external electro-magnetic field has been studied by a variation-perturbation method in the Hartree-Fock scheme. For certain frequencies singularities appear in the response of the system to the perturbation. Approximate representations for the excited d and f states have been obtained from a study of these resonances. Such a perturbation calculation has the advantage that representations of the different excited states are obtained independently. The orthogonality to all the lower lying levels of the same symmetry is not required. The only source of inaccuracy implicit in the procedure lies in the improper consideration of the inter-electronic interaction. This is corrected for by an independent calculation, which is again formulated in terms of a perturbation treatment. The resulting wave functions for the excited states are accurate in the Hartree-Fock model. Expectation values of several operators have been calculated with these corrected wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040503
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  • 2
    Electronic Resource
    Electronic Resource
    Coupled Hartree-Fock calculation of the electric dipole hyper-polarizabilities: He sequence (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 337-345 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The variation perturbation method in the coupled Hartree-Fock (HF) scheme has been used to calculate the fourth-order energies of He, Li+ and Be2+ ions subjected to a uniform external electric field. The hyper-polarizabilities γh which are related to the fourthorder energies have been calculated neglecting intra-atomic correlation. For He the observed value is γh = 53.6 ± 4.0 a.u. The present estimate in the coupled and uncoupled HF schemes yield 36.2 and 45.3 a.u. respectively. The other calculations using correlated ground state wave function gave values in the range 42-44 a.u. The discrepancies between our result and those of others have been discussed.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560060212
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  • 3
    Electronic Resource
    Electronic Resource
    Self-consistent calculation of excited 1P state wave functions of atoms (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 139-147 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In an earlier paper (Bibliography [1]) it has been shown that approximate representations of excited states of atoms can be obtained from the study of the singularities in the dynamic polarizability. Starting with these wave functions a more accurate calculation of the excited states in the Hartree-Fock scheme can be made by a perturbation treatment. The resulting wave functions yield significantly improved energy values. The 21P, 31P and 41P states of the He sequence up to C4+ are studied. The expectation values of a number of operators are calculated. The results obtained by the present method compare favourably with other elaborate calculations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040203
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  • 4
    Electronic Resource
    Electronic Resource
    EXSENSEL - a rule-based approach to selection of sensors for process variables (1996)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 19 (1996), S. 443-447 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A novel expert-system-based method for selection of sensors for process variables is presented. EXSENSEL (expert system based sensor selection) deals with 12 process variables and currently has 94 rules in its knowledge base. Despite its large knowledge base, users have to answer a set of only a few questions regarding a particular process variable, which is selected from a menu of 12 variables. A general description of the chosen process variable can be viewed before invoking the rules. Once a sensor has been selected, a brief write up on that particular sensor is also available on user's request. EXSENSEL is the successor to TRANSELEX, which is a single expert system for selection of transducers in the area of temperature, pressure, and flow measurement.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270190510
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  • 5
    Electronic Resource
    Electronic Resource
    Quantum fluid density functional theory of time-dependent processes (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 279-291 
    Details
    ISSN: 0020-7608
    Keywords: quantum fluid density functional theory ; quantum theory of motion ; time-dependent processes ; electronegativity ; hardness ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quantum fluid density functional theory has been developed through an amalgamation of the quantum fluid dynamics and the time-dependent density functional theory. It is used in studying typical time-dependent processes like ion-atom collisions and atom-field interaction. Temporal evolution of chemical reactivity parameters as electronegativity, hardness, entropy, and polarizability is monitored for a He atom in its ground and excited states interacting with an external electric field and an incoming proton. It is observed that these reactivity parameters either remain static or oscillate with the external field in the atom-field interaction case, whereas during the collision process, hardness and entropy maximize and polarizability minimizes for both the electronic states of the atom. The possibility of a quantum theory of motion within the purview of this quantum fluid density functional framework is also explored.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 279-291, 1998
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    On the single-point determination of intrinsic viscosity (1971)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 15 (1971), S. 1599-1605 
    Details
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: In the present paper we have analytically derived a single-point equation for determining the intrinsic viscosity of a polymer. It is observed that the proposed equation gives a much better agreement with the extrapolated value of [η] over a wide range of concentration for good as well as poor polymer-solvent systems.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/app.1971.070150704
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  • 7
    Electronic Resource
    Electronic Resource
    Monohydroxytrifluoroborates and double fluoroborates (1970)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 379 (1970), S. 106-111 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Es wird die Darstellung von Hydroxotrifluoroboraten von Rb, Cs, (CH3)4N+, Nitron, Ni2+, Ni(py)42+ und Co(NH3)63+ beschrieben. Darüber hinaus wurden neuartige 1 : 1-Doppelsalze aus Tetrafluoro- und Hydroxotrifluoroborat erhalten. Von einigen dieser Salze werden Röntgenpulver- und IR-Daten mitgeteilt.
    Notes: The preparation of monohydroxotrifluoroborates of rubidium, cesium, tetramethylammonium, nitron, nickel, tetrapyridine nickel and hexammine cobalt(III) is described. Besides, a new series of double salts, comprising one mole tetrafluoroborate and one mole of monohydroxotrifluoroborate of the same cation, are described. The X-ray and IR-spectra of some of these salts are reported.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19703790118
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  • 8
    Electronic Resource
    Electronic Resource
    Oxofluorovanadates(V). III. Dioxotrifluorovanadates (1972)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 390 (1972), S. 61-63 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Die Darstellung der Dioxitrifluorovanadate, MI2 (VO2F3)(M = Na+, NH+4, 1/2Ni2+) und MII(HVO2F3)2· xH2O (M = Cu2+, Ni2+, Co2+) wird beschrieben. Leitfähigkeitsmessungen von K2VO2F3 in verschiedener Konzentration deuten auf eine Dissoziation 2K+-und VO2F2-3-Ionen.
    Notes: Preparation of the salts of the series dioxotrifluorovanadates, M2I (VO2F3), where M = Na+, NH+4, 1/2Ni2+ and MII(HVO2F3)2· xH2O where M = Cu2+, Ni2+ and Co2+ are described. Molecular conductivity measurement of potassium dioxotrifluorovanadate(V), K2VO2F3, at different dilutions indicates that it dissociates primarily into 2K+ and VO2F2-3 ions.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19723900108
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  • 9
    Electronic Resource
    Electronic Resource
    Oxofluorovanadates(V). II Dioxodifluorovanadates (1971)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 384 (1971), S. 255-259 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ammonium-, Natrium-, Hexamminkobalt (III) und Åthylendiaminium-dioxofluorovanadat(V), MIVO2F2. wurden dargestellt und durch Röntgenpulveraufnahmen, IR-Spektrum und im Falle des NH4-Salzes-Thermogravimetrie charakterisiert.
    Notes: The syntheses of ammonium, sodium, hexamminecobalt(III) and ethylene-diamine dioxodifluorovanadate(V), MIVO2F2, are reported. Their x-ray powder diffraction data are different from those of the corresponding tetrafluoroborates and perchlorates. Their infrared spectra have been recorded (700-4000 cm-1), and probable band assignments made. The ammonium dioxodifluorovanadate has been studied through thermogravimetry, and the composition of an intermediate product is discussed from its chemical analysis and infrared spectrum.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19713840310
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  • 10
    Electronic Resource
    Electronic Resource
    Oxofluorovanadates(V). IV. Dioxotetrafluorovanadates (1972)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 390 (1972), S. 311-315 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Es werden die Darstellung und die Eigenschaften der Salze M3IVO2F4 (M = NH4+, Na+, K+, 1/2 Ni2+ 1/3 [Co(NH3)6]3+) beschrieben. Aus Leitfähigkeitsmessungen von Na3VO2F4 in verschiedener Konzentration wird auf eine Dissoziation in 3 Na+- und VO2F43--Ionen geschlossen. Der Ionenaustausch von (NH4)3VO2F4-Lösung am Kationenaustauscher (H+-Form) zeigt, daß die entsprechende Säure zum Teil zu V2O5 zerfällt. (NH4)3VO2F4, reagiert mit BaCl2- und AgNO3- Lösungen unter Bildung von BaVO2F3 bzw. AgVO3. Röntgen-Untersuchungen sind an (NH4) VO2F4- und Na3VO2F4-Pulvern durchgeführt worden.
    Notes: Preparation and properties of the salts of the series MI3VO2F4, where M = NH4+, Na+, K+, 1/2 Ni2+, and 1/3 [Co(NH3)6]3+ are described. Molecular conductivity of Na3VO2F4 at different dilutions indicates that Na3VO2F4 dissociates into 3 Na+ and VOaF43- ions. Ion exchange study of (NH4)3VO2F4 solution through cation exchange resin (H+ form) suggests that the corresponding acid decomposes partly to vanadium pentoxide. Reaction between (NH4)3VO2F4 with BaCl2 and AgNO3 solutions shows the formation of BaVO2F3 and AgVO3 respectively. Thermogravimetric study of (NH4)3VO2F4 shows the formation of impure vanadium pentoxide as the ultimate product on heating up to 450°C. X-ray powder diffraction data are given for (NH4)3VO2F4 and Na3VO2F4.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19723900311
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