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  • Engineering  (4,270)
  • Computational Chemistry and Molecular Modeling
  • 2000-2004  (3)
  • 1990-1994  (5,686)
  • 1975-1979  (1,691)
  • 1945-1949
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  • 1
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    Biological networks: the tinkerer as an engineer (2003)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2003-09-27
    Description: This viewpoint comments on recent advances in understanding the design principles of biological networks. It highlights the surprising discovery of "good-engineering" principles in biochemical circuitry that evolved by random tinkering.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Alon, U -- New York, N.Y. -- Science. 2003 Sep 26;301(5641):1866-7.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Molecular Cell Biology, Weizmann Institute of Science, Rehovot, Israel 76100. urialon@weizmann.ac.il〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/14512615" target="_blank"〉PubMed〈/a〉
    Keywords: Animals ; Biochemical Phenomena ; Biochemistry ; *Biological Evolution ; *Biology ; DNA/metabolism ; Engineering ; *Models, Biological ; Proteins/metabolism ; Signal Transduction ; Systems Theory
    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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  • 2
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    Interdisciplinary research. Keck gives $40 million for academies initiative (2003)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2003-04-26
    Description: 〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Bhattacharjee, Yudhijit -- New York, N.Y. -- Science. 2003 Apr 25;300(5619):565.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/12714717" target="_blank"〉PubMed〈/a〉
    Keywords: *Academies and Institutes ; Engineering ; *Foundations ; Institute of Medicine (U.S.) ; *National Academy of Sciences (U.S.) ; *Research Support as Topic ; United States
    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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  • 3
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    Planetary science. Safety versus science on next trips to Mars (2002)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2002-05-11
    Description: 〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Kerr, Richard A -- New York, N.Y. -- Science. 2002 May 10;296(5570):1006-8.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/12004100" target="_blank"〉PubMed〈/a〉
    Keywords: Engineering ; Extraterrestrial Environment ; Geological Phenomena ; Geology ; *Mars ; *Safety ; Space Flight ; *Spacecraft ; United States ; United States National Aeronautics and Space Administration ; Water
    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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  • 4
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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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  • 5
    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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  • 6
    Electronic Resource
    Electronic Resource
    Coupled hartree-fock calculation of static and shielding factors for open shell atomic systems (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1-8 
    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 calculation of the static quadrupole polarizabilities and the shielding factors of the atoms and ions of the 2p open shell systems is presented. A fully coupled Hartree-Fock method using the Roothaan formalism is adopted. Calculations have been done for the ground as well as for some valence excited states. An antishielding effect is observed for all the atoms and ions under study.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090102
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  • 7
    Electronic Resource
    Electronic Resource
    A new integral transform basis function (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 67-74 
    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: A new integral transform function: \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm exp }\left({{\rm - }\zeta {\rm r}} \right)\int_0^\infty {s(n)r^n dn} $$\end{document} where s(n) is a positive definite shape function, is proposed and investigated. A test on H2+ shows that it does not suffer from the inadequacies of earlier integral transform functions, of the form: \documentclass{article}\pagestyle{empty}\begin{document}$$ r^n \int_0^\infty {c(\zeta ){\rm exp}({{-}\xi r})d\zeta } $$\end{document} where c(ζ) is a positive definite shape function.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090108
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  • 8
    Electronic Resource
    Electronic Resource
    Dispersion relations and spectral densities (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 103-117 
    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: Weyl's eigenvalue theory for ordinary second-order differential equations is discussed for the case of a continuous spectrum. It is demonstrated that the spectral density function obtained from a suitably averaged Green's function, equal to the Weinstein function, can be directly related to the Weyl-Titchmarsh m-function. The explicit connections with scattering theory are derived and it is found that the Weyl and Jost solutions are proportional; the proportionality factor being the reciprocal value of the latter at the origin. The physical interpretation of the complex poles of the spectral density is discussed in relation to Gamow's exponentially growing functions. The advantage of using a formulation that allows for a “perturbation” of boundary conditions is pointed out.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090111
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  • 9
    Electronic Resource
    Electronic Resource
    Combined CI-HY studies of atomic states. II. Compact wave functions for the be ground stateResearch supported by a grant from the National Science Foundation. (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 149-156 
    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: Combined CI-HY method techniques have been employed in obtaining a 57-term CI-HY wave function with an energy of -14.66632 a.u. A method due to Brown has been adopted for obtaining this wave function and various shorter expansions. A 44-term expansion with an energy of -14.66606 a.u. is analyzed in terms of various pair effects, and qualitative arguments are presented for understanding these effects.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090115
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  • 10
    Electronic Resource
    Electronic Resource
    Møller-Plesset theory for atomic ground state energies (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 229-236 
    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: Mø-Plesset theory, in which electron correlation energy is calculated by perturbation techniques, is used in second order to calculate energies of the ground states of atoms up to neon. The unrestricted Hartree-Fock (UHF) Hamiltonian is used as the unperturbed system and the technique is then described as unrestricted Mø-Plesset to second order (UMP2). Use of large Gaussian basis sets suggests that the limiting UMP2 energies with a complete basis of s, p, and d functions account for 75-84% of the correlation energy. Preliminary estimates of the contributions of basis functions with higher angular quantum numbers indicate that full UMP2 limits give even more accurate total energies.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090204
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