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  • Engineering  (3,321)
  • Computational Chemistry and Molecular Modeling  (2,365)
  • 1990-1994  (5,686)
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Year
  • 1
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    M.D.-Ph.D. degrees (1993)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1993-12-17
    Description: 〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Gottheil, D L -- Waldrop, T G -- New York, N.Y. -- Science. 1993 Dec 17;262(5141):1801-2.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8266063" target="_blank"〉PubMed〈/a〉
    Keywords: *Education, Graduate ; *Education, Medical ; Engineering ; Humanities ; Humans ; Research ; Science ; Social Sciences
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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    PAPER CURRENT
  • 2
    Electronic Resource
    Electronic Resource
    Introducing engineering into American secondary education (1993)
    Springer
    Journal of science education and technology 2 (1993), S. 397-406 
    Details
    ISSN: 1573-1839
    Keywords: Engineering ; technological literacy ; hands-on experiments ; active learning ; content instruction ; videotaping
    Source: Springer Online Journal Archives 1860-2000
    Topics: Natural Sciences in General , Technology
    Notes: Abstract Media reports indicate the decline of the technological literacy of American youth, especially that students in other countries are better prepared in science and mathematics. Our active-learning program, which consists of numerous hands-on experiments, introduces engineering applications into science and math programs, that will demonstrate to students the usefulness of the theory that they currently do not see as useful. The program, when fully developed, will make optimum use of technology, especially computers and videotapes. The hands-on experiments allow students to discover fundamental principles through data analysis and then use the principles to synthesize a solution to a technological problem. This discovery-based education will help school systems better meet performance standards such as those in the Maryland School Performance Plan. The experimental approach to science education is especially important in a technology-oriented economy where children use the new technologies without understanding the principles on which they are based.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00694528
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    The multireference constant denominator perturbation theory for one-particle systems and its application to the anharmonic oscillator (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 15-34 
    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 this paper a multireference constant denominator perturbation theory (CDPT) is developed to reduce incomplete basis set errors arising when solving the Schrödinger equation with a finite basis set. The advantage of this method is that very few basis functions are needed, and all calculations if carried out to high enough order in the perturbation treatment effectively use a complete basis set. As a first step the theory has been restricted to one-particle Hamiltonians and applied to the anharmonic oscillator to study the convergence properties. For perturbation calculations carried out to fifth order, results from Pade approximates show an improvement in accuracy of between one and three orders of magnitude.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370103
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  • 4
    Electronic Resource
    Electronic Resource
    Coherence in disordered condensed matter. III: H+ and OH- ionic conductance and proton transfer reactions in aqueous solutions (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 155-165 
    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 physical context of the high ionic conductivity of the H+ and OH- ions in aqueous solutions is considered. Quantum dynamical aspects of the mobility of these ions are investigated, especially within the framework of the complex scaling method (CSM). It is argued that the high ionic mobilities under consideration are due to quantum delocalization of the ions as well as mass interference of the H+ ions with water protons. This effect is formally described with the aid of the coherent-dissipative structures, which become spontaneously created in the solution owing to the thermal motion. In particular, (1) a novel connection between the proton transfer rate (as measured by NMR) and the mobilities of the considered ions (as determined by conductivity measurements) is derived. Additionally, (2) a relation connecting the activation energies of the above reaction rates with the ionic mobilities is found. The above relations contain no fitting parameters. Comparisons with experimental results is made, which also reveals the predictive power of the present CSM treatment in the field of microdynamical processes in condensed phases.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370206
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  • 5
    Electronic Resource
    Electronic Resource
    Announcement (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 207-207 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370210
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  • 6
    Electronic Resource
    Electronic Resource
    A tensor representation of the real spherical functions for the continuous group O3+ in cartesian coordinates: Example of eulerian rotations (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 655-662 
    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 aim of this article is to give a practical way for the use of real spherical functions in another frame than the frame in which they have been defined. For instance, we calculate physical properties from a local frame and use them in the general frame, deduced one from the other by Eulerian rotations on the coordinates. The power of the method is in the use of cartesian coordinates and in the definition of a scalar product between these functions to set up the complete vectorial space generated by these representations of the group O3+.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370504
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  • 7
    Electronic Resource
    Electronic Resource
    Quantum processes in semiconductors, 2nd ed. by B. K. Ridley (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 309-310 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370309
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  • 8
    Electronic Resource
    Electronic Resource
    Robert G. Parr (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 313-313 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370403
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  • 9
    Electronic Resource
    Electronic Resource
    The Hubbard connection (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 389-402 
    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: Hubbard theory is an approximation to the Pariser-Parr-Pople theory which presents many of its important features in a relatively simple form. Our Hubbard Hamiltonian employs a single electron-correlation parameter: 0 ≤ x ≡ U/(t + U) ≤ 1, where t is the one-electron hopping integral (the negative of the Hueckel β), and U is the Hubbard one-center, two-electron repulsion parameter. This parameter provides the Hubbard connection between the following: (1)Molecular orbital and valence bond theory(2)The exchange approximation and full CI(3)Conductors and insulators(4)Fermi-Dirac and Boltzmann statistics(5)Normal and superconductorsWe present Hubbard theory in the freeon (spin-free) formulation where each N-electron state is pictorially represented by a Gel'fand diagram which specifies both the orbital configuration and the multiplicity. The simplicity of the freeon formulation makes the Hubbard connection quite transparent.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370410
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  • 10
    Electronic Resource
    Electronic Resource
    On the difference in bond orders between HMO and PPP methods (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 437-448 
    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: We have examined variations in bond orders in conjugated hydrocarbons that follow improvement in MO calculations on going from topological Hückel MO to self-consistent Pariser-Parr-Pople-type calculations. Differences in individual bond orders can be interpreted as pointing to increased weights of selected Kekulé valence structures. Significantly, so indicated valence structures are those with the largest number of formal Kekulé benzene rings or the largest contribution to molecular resonance energy in terms of conjugated circuits.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370414
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