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  • 1
    Electronic Resource
    Electronic Resource
    Quantum-mechanical kinetic study of the primary reaction of the photochemical cycle of Halobacterium halobium (1981)
    Springer
    European biophysics journal 7 (1981), S. 187-193 
    Details
    ISSN: 1432-1017
    Keywords: Bacteriorhodopsin ; Rhodopsin ; Quantum mechanics ; Reaction kinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Physics
    Notes: Abstract A two-frequency oscillator model for the primary photochemical reaction bacteriorhodopsin → batho-bacteriorhodopsin (K610) is proposed. According to this model two conformational changes in the reaction are considered to take place: the first one is a distortion of the retinal in the bacteriorhodopsin active site and the second one is a conformational transition of the bacterioopsin, affecting the native structure hydrogen bonds. On the basis of this model the temperature dependences of the rate constants for normal and deuterated reactants are calculated in good agreement with the available experimental data. The relations of the reaction considered to the primary photochemical reaction of vision are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00539178
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  • 2
    Electronic Resource
    Electronic Resource
    Wasserstoffüberspannung am festen und flüssigen Gallium (1961)
    Springer
    Naturwissenschaften 48 (1961), S. 127-128 
    Details
    ISSN: 1432-1904
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology , Natural Sciences in General
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00631922
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  • 3
    Electronic Resource
    Electronic Resource
    Two approaches to stochastic rate theory (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 64 (1997), S. 393-401 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A comparison is made between two approaches to a Kramers-type reaction rate theory. The usual one is based on a linear coupling model between a particle and the medium oscillators. Use is made of two different separable reaction coordinates in the absence and presence of coupling, respectively. A more general model consists of assuming an arbitrary (nonlinear) coupling between the reactant and medium, making use of a single (curvilinear) reaction coordinate of the entire many-dimensional system (reactant+medium). A comparison with the exact dynamic rate theory is made, showing its equivalence with the generalized stochastic theory.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 393-401, 1997
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Collision theory treatment of monomolecular and bimolecular gas reactions (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 495-503 
    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: An exact collision theory of unimolecular and bimolecular gas phase reactions is derived from a general quantum-mechanical formulation of reactions rates based on the assumption that the reactants are in thermal equilibrium. In this way the quantum corrections to the classical collision theory expressions are rigorously defined. Approximate formulas for these corrections make it possible to determine well the temperature ranges within which the classical and the semiclassical approximations are valid. A comparison is made between the collision and the transition state theory with emphasis on some conceptual difficulties of the latter in treating the simple decomposition and recombination reactions. It is shown that in the classical (high temperature) limit these theories are incompatible except when the reaction coordinate is entirely separable (i.e., when the transition state theory is no longer useful).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120308
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  • 5
    Electronic Resource
    Electronic Resource
    Theory of chemical reactions in condensed media and its applications to biological processes (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 353-366 
    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 general aspects of a theory of dense-phase reactions, based on an accurate quantum-mechanical formulation of the rate equation, are considered. Using an adiabatic one-frequency oscillator model, the theory is applied to several important biological processes at low temperatures: the photinduced oxidation of cytochrome C by bacteriochlorophyll, the electron transfer from primary to secondary acceptors in bacterial photosynthesis, and the ligand rebinding of carbon oxide and β-chain of hemoglobin. A very good agreement between theory and experiment is found making use of no more than one or two (or even without any) adjustable parameters.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160215
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  • 6
    Electronic Resource
    Electronic Resource
    Collision theory of bimolecular and unimolecular reactions and its experimental test (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 263-273 
    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
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180137
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  • 7
    Electronic Resource
    Electronic Resource
    The dynamic and the stochastic reaction rate approaches to nonradiative processes in condensed media (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 1-15 
    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 comparison is made between the exact classical dynamic theory and the stochastic theory of reaction rates in dense media. The conditions of their equivalence are derived on the basis of a harmonic oscillator model. It is shown in a direct way that in the general case of a multidimensional system the approximate activated complex (transition-state) theory is not identical to the stochastic theory at any value of the viscosity coefficient. © 1992 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440102
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  • 8
    Electronic Resource
    Electronic Resource
    Collision theory of bimolecular and unimolecular reactions and its experimental test (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1541-1542 
    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.560180623
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  • 9
    Electronic Resource
    Electronic Resource
    The stochastic theory and its relations to the general reaction rate theory (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 391-415 
    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 short review of the recent development of the stochastic approach to chemical reactions in condensed media is made. The relations of this approach to a general formulation of chemical kinetics are discussed on the basis of a many-frequency oscillator model. It is shown that the classical transition-state theory is not a particular case of the stochastic theory neither in the case of small viscosity nor in the case of large viscosity. The recent quantum generalizations of the stochastic theory are identical to earlier results of a quantum transition-state theory that correspond to the case of large viscosity. Such generalizations based on previous results of a collision theory are made for the case of small viscosity. It is shown that these quantum generalizations of the stochastic theory are possible only in the temperature range of moderate tunneling defined in terms of a characteristic temperature.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360321
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  • 10
    Electronic Resource
    Electronic Resource
    Two types of Kramers rate equations for reactions in condensed media (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 1219-1228 
    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: Two cases of bilinear coupling of a particle to a medium are compared. They differ in that one of the mediums does not modify the particle potential, whereas the other does. Two corresponding kramers-type rate equations for adiabatic reactions are derived directly from a dynamic rate theory and interpreted from the view of the stochastic theory. Both equations become identical in the weak coupling limit. Their relations to transition-state theory are also discussed. Corresponding results for nonadiabatic reactions are considered. © 1994 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520507
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