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  • 1
    Electronic Resource
    Electronic Resource
    Antibody-catalyzed double stereoselection in fluorinated materials (1991)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 113 (1991), S. 8573-8575 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00022a083
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  • 2
    Electronic Resource
    Electronic Resource
    Practical Guidebook for Elementary Engineering Management Education in Finishing Technology (2007)
    s.l. ; Stafa-Zurich, Switzerland
    Advanced materials research Vol. 24-25 (Sept. 2007), p. 1-6 
    Details
    ISSN: 1662-8985
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The practice and evaluation of elementary management of technology (hereafter, MOT)education has previously been investigated. It is recognized that elementary MOT education usingtrading games (hereafter, TG) has great educational effects on the awareness of the importance ofMOT skills. On the other hand, a large amount of preparation time and labor is required whenelementary MOT education using TG is first introduced into elementary schools. Development of apractical guidebook for elementary engineering management (hereafter, EM) education wouldlikely be a useful educational tool for elementary EM education, and may then be applied in manyelementary schools. In this study, a guidebook for elementary EM education is proposed, and itseducational effects are verified. The practical application of elementary EM education to thefinishing technology will be completed in the future works
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/01/39/transtech_doi~10.4028%252Fwww.scientific.net%252FAMR.24-25.1.pdf
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  • 3
    Electronic Resource
    Electronic Resource
    Oxygen-Partial-Pressure Dependence of SiC Oxidation Rate Studiedby 〈i〉In Situ〈/i〉 Spectroscopic Ellipsometry (2008)
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 600-603 (Sept. 2008), p. 667-670 
    Details
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Real time observations of SiC (000–1) C-face and (0001) Si-face oxidation wereperformed using an in-situ ellipsometer over the oxygen-partial-pressure range from 0.1 to 1.0 atm.We analyzed the relations between oxide growth rate and oxide thickness by applying an empiricalrelation proposed by Massoud et al. We found the occurrence of oxidation enhancement in the thinoxide regime also for Si-face as well as for C-face. We have discussed the oxygen-partial-pressuredependence of the oxidation rate constants between SiC C- and Si face, comparing with that of Si
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/20/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.600-603.667.pdf
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  • 4
    Electronic Resource
    Electronic Resource
    Model Calculation of SiC Oxidation Rates in the Thin Oxide Regime (2008)
    s.l. ; Stafa-Zurich, Switzerland
    Materials science forum Vol. 600-603 (Sept. 2008), p. 663-666 
    Details
    ISSN: 1662-9752
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: To explain the growth rate enhancement of SiC oxidation in the thin oxide regime, whichwas recently found from the real time monitoring experiments of the initial oxidation stage of SiC(000–1) C-face using an in-situ spectroscopic ellipsometer, we tried to apply the interfacial Siemission model, which has been originally proposed for Si oxidation, and found that the Si emissionmodel successfully reproduced the SiC oxidation rates at the whole range of oxide thickness and atoxidation temperatures measured. By comparing with the simulations for Si oxidation, we havediscussed the oxidation mechanism of SiC
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/02/20/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.600-603.663.pdf
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  • 5
    Electronic Resource
    Electronic Resource
    Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8006-8016 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mode specificity of the unimolecular reaction of HFCO is studied by six-dimensional quantum dynamics calculations. The energy and mode dependency of the dissociation rate is examined by propagating a number of wave packets with a small energy dispersion representing highly excited states with respect to a specific vibrational mode. The wave packets are generated by applying a set of filter operators onto a source vibrational state. All the information necessary for propagating the wave packets is obtained from a single propagation of the source state, thus allowing a significant decrease of computational effort. The relevant spectral peaks are assigned using the three-dimensional CH chromophore Hamiltonian. The resulting dissociation rate of the CH stretching excited state is in agreement with that obtained from a statistical theory, while the rates of the out-of-plane bending excited states are about one order of magnitude smaller than the statistical rates. A local-mode analysis also shows that the relaxation of the out-of-plane excitation proceeds very slowly within 3 ps. These results clearly indicate weak couplings of the out-of-plane bending excited states with other in-plane vibrational states, which is in qualitative agreement with experimental findings. From a computational point of view, a parallel supercomputer is utilized efficiently to handle an ultra large basis set of an order of 108, and 200 Gflops rate on average is achieved in the dynamics calculations. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481400
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  • 6
    Electronic Resource
    Electronic Resource
    Combining semiclassical time evolution and quantum Boltzmann operator to evaluate reactive flux correlation function for thermal rate constants of complex systems (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 7335-7349 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The semiclassical (SC) initial value representation (IVR) provides a way for including quantum effects into classical molecular dynamics simulations. Implementation of the SC-IVR to the thermal rate constant calculation, based on the reactive flux correlation function formalism, has two major obstacles: (1) the SC integrand may be highly oscillatory with respect to the initial phase space variables; and (2) matrix elements of the Boltzmannized flux operator, which are crucial in generating the initial (or final) distribution for the SC trajectories, are generally not available in analytic forms. In this paper, we present practical ways of overcoming these two barriers for the SC calculation of thermal rate constants. For the first problem, we show that use of a symmetric flux–flux correlation function, together with the generalized Filinov transformation technique, can significantly smooth the corresponding SC integrand and make the calculation practical for quite large systems. For the second problem, we propose a general method for evaluating matrix elements of the Boltzmannized flux operator "on-the-fly," based on the combination of the imaginary-time path integral technique with the Metropolis random walk algorithm. Using these approaches, it is shown that thermal rate constants can be obtained for systems with more than 100 degrees of freedom, as well as for reactions in the deep tunneling regimes where quantum effects are significant. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1464539
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  • 7
    Electronic Resource
    Electronic Resource
    A highly stereocontrolled synthetic approach to versatile monofluorinated molecules (1987)
    s.l. : American Chemical Society
    The @journal of organic chemistry 52 (1987), S. 3218-3223 
    Details
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jo00391a008
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  • 8
    Electronic Resource
    Electronic Resource
    Quantum dynamics of unimolecular dissociation reaction HFCO→HF+CO (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9783-9794 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quantum dynamics calculations of the title reaction were performed within planar 4D and 5D models to investigate how the dissociation rate is affected by the change of total energy or vibrational character of the initial states. In the 4D calculations, the possibility for observing the mode specificity in the in-plane modes was examined by generating the initial states that are locally excited with respect to specific vibrational modes and comparing the dissociation rates for these states. In order to generate the appropriate initial states, we employed the spectral filter method combined with the zero-order vibrational Hamiltonian in the bond coordinates. Comparison was also made between the dissociation rate and the intramolecular vibrational energy redistribution (IVR) rate. In the 5D calculations, we have focused on the CH overtone excited states and examined how the dissociation dynamics is changed by the total energy that is above or below the dissociation threshold. We observed quite large fluctuations in the time-dependent rate coefficient for the fifth CH overtone state, which was found to occur due to the resonant oscillations of the CH stretching and bending energies as well as the closeness of the total energy to the dissociation threshold. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477648
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  • 9
    Electronic Resource
    Electronic Resource
    Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 6114-6122 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A total of 3261 ab initio energies calculated at the RHF/MP2 level were used to obtain an analytical representation of the potential energy surface (PES) for the title reaction considering all the vibrational degrees of freedom. The analytical potential is constructed by switching three local representations of the PES utilizing a distancelike function, and it reproduces well the ab initio energies up to 20 kcal/mol above the dissociation threshold with the root-mean-square (rms) deviation equal to 1.5 kcal/mol. Two types of classical trajectory studies, i.e., power spectra calculations and product-state distribution analysis, were performed to assess the reliability of the present potential function. The results were found to be in good agreement with the available experimental ones. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474279
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  • 10
    Electronic Resource
    Electronic Resource
    Dependence of pretilt angle on the topography of substrate in liquid crystal alignment brought about by rubbing technique (1994)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 64 (1994), S. 1103-1104 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: It was found that the pretilt angle of a liquid crystal alignment brought about using the rubbing technique depends upon the surface topography of substrate. The presence of small projections on the substrate was found to increase the pretilt angle of a liquid crystal alignment. It was found that the pretilt angle depends upon the projection shape and its relationship with the rubbing direction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.110841
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