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  • 1
    Electronic Resource
    Electronic Resource
    Synthesis of 1-aminocyclopropenecarboxylic acid: the unsaturated analog of ACC (1987)
    s.l. : American Chemical Society
    The @journal of organic chemistry 52 (1987), S. 4875-4877 
    Details
    ISSN: 1520-6904
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jo00231a010
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  • 2
    Electronic Resource
    Electronic Resource
    Fourth adiabatic ensemble (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4296-4298 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The statistical mechanics of a new adiabatic ensemble, which allows volume and particle fluctuations, is presented. Characteristic fluctuation formulas and suitable response functions are derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458710
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  • 3
    Electronic Resource
    Electronic Resource
    Interface response function for a model of sodium: A molecular dynamics study (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7520-7530 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics studies of the liquid epitaxial crystallization and melting of a model of sodium have been carried out to determine the (001) velocity vs interface temperature and to investigate the microscopic growth and melting mechanisms. The growth involves the correlated growth of at least seven planes. We discuss two independent ways of determining the velocity of growth and melting from the simulation data. Details of how the interface temperature is determined and the variation of the system energy with time in both crystallization and melting are included. The maximum growth velocity is 150 m/s and occurs at approximately one-half the melting temperature. The system continues to crystallize to the lowest temperature investigated (81 K) and the growth is not diffusion limited. If conventional transition state theory is used to describe the simulation data then there is a slope discontinuity at the melting temperature with the melting velocities being much higher than predicted. The average structure factors of planes buried in the crystal vs temperature show similar discontinuities near the melting point and suggests that the higher melting velocities are associated with anharmonic softening.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458188
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  • 4
    Electronic Resource
    Electronic Resource
    Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6580-6586 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Upon lowering the temperature below 450 K the superionic solid Ag2 S undergoes a structural phase transformation from a bcc sulfur lattice with the space group Im3m to a monoclinic lattice with the space group P21 /c. We have successfully modeled this transformation using the variable size–shape form of molecular dynamics and a pair potential constructed earlier to model structural and transport properties in the superionic phase. Very good agreement is found between the partial pair distribution functions for the transformed crystal and the distribution functions calculated using the atomic positions obtained in x-ray studies. We also find good agreement between the three-body angular distributions calculated for the transformed system and distributions calculated for the structure based on the x-ray positions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456325
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  • 5
    Electronic Resource
    Electronic Resource
    Monte Carlo simulations at constant chemical potential and pressure (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 2263-2267 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The usual way of carrying out Monte Carlo simulations of open systems is by using the grand canonical ensemble. In the grand canonical (TVμ) ensemble a system of fixed volume V is in contact with a temperature reservoir having temperature T, and a particle reservoir having chemical potential μ. In order to obtain values for thermodynamic functions for a given pressure in TVμ Monte Carlo simulations a series of simulations at fixed T and V and different chemical potentials is carried out to determine P(μ), and then an extrapolation to the desired pressure must be carried out. Here we discuss Monte Carlo simulations of open systems in the RPμ ensemble in which an energy R, the chemical potential μ, and the pressure are held fixed during the simulation. Thus each RPμ ensemble simulation replaces a set of TVμ simulations. Simulations of an embedded atom model of liquid palladium are discussed using the new method.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464207
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  • 6
    Electronic Resource
    Electronic Resource
    Governments do Compete for Citizens - in Australia (1984)
    Oxford, UK : Blackwell Publishing Ltd
    Economic affairs 5 (1984), S. 0 
    Details
    ISSN: 1468-0270
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Economics
    Notes: Michael van Notten suggested in these pages that consumers of national laws should use supranational legislatures to allow themselves to choose between competing suppliers of law. His proposal was greeted as outlandish, if intriguing. But, Australian economist John Ray reveals, it is already happening.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1468-0270.1984.tb01053.x
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  • 7
    Electronic Resource
    Electronic Resource
    6-Azasteroids: Structure-Activity Relationships for Inhibition of Type 1 and 2 Human 5.alpha.-Reductase and Human Adrenal 3.beta.-Hydroxy-.DELTA.5-steroid Dehydrogenase/3-Keto-.DELTA.5-steroid Isomerase (1994)
    s.l. : American Chemical Society
    Journal of medicinal chemistry 37 (1994), S. 2352-2360 
    Details
    ISSN: 1520-4804
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jm00041a014
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  • 8
    Electronic Resource
    Electronic Resource
    Including spin in the Raychaudhuri equation (1991)
    College Park, Md. : American Institute of Physics (AIP)
    Journal of Mathematical Physics 32 (1991), S. 485-487 
    Details
    ISSN: 1089-7658
    Source: AIP Digital Archive
    Topics: Mathematics , Physics
    Notes: The Raychaudhuri equation for a spin fluid matter content is developed. The equation is applied to the behavior of an irrotational, unaccelerated fluid. The development of singularities in the expansion is studied for constant spin densities.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.529439
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  • 9
    Electronic Resource
    Electronic Resource
    Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 2154-2160 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a "natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466512
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  • 10
    Electronic Resource
    Electronic Resource
    Detailed balance methods for chemical potential determination (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 7556-7561 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In earlier work [J. Chem. Phys. 100, 2154 (1994)] we presented a new method of determining the chemical potential in Monte Carlo or molecular dynamics simulations which makes use of a detailed balance method (DBM). In the present paper we present results of a careful study of this method applied to liquid palladium down to and below the zero-pressure melting temperature. A new surface detailed balance method (SDBM) is introduced, which is much more efficient near and below the melting temperature where the original method becomes too inefficient to determine an accurate value of the chemical potential. We also present results where the new surface detailed balance method is used to determine the chemical potential of the solid phase at a number of different temperatures. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470272
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