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  • 1
    Digitale Medien
    Digitale Medien
    Ultrafast dynamics of a quasi-dissociative diatomic molecule in solution (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 164-170 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100338a036
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  • 2
    Digitale Medien
    Digitale Medien
    Flexible simple point-charge water in a self-supporting thin film (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 1002-1006 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100155a094
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  • 3
    Digitale Medien
    Digitale Medien
    Comments on the Grote-Hynes theory (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 1865-1866 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100157a066
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  • 4
    Digitale Medien
    Digitale Medien
    Theoretical study of memory kernel and velocity correlation function for condensed phase isomerization. I. Memory kernel (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6335-6339 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A unified memory kernel function is proposed on the basis of molecular dynamics simulations and comparison with experimental data. A frozen-solvent-like friction arises from the near-neighbor solvent cage effect, while the interaction between the system and the disordered heat bath or "broken cage'' gives rise to a white-noise friction. On short time scales, the apparent friction is a "series addition'' of these two limits, each solute molecule experiencing either an intact cage or a broken cage environment. For longer time scale behavior, the solvent is able to evolve, and some system molecules can experience both types of environments during the course of their own dynamics: the effective friction for these molecules then appears as a "parallel addition'' of the same two contributions. This leads to a memory kernel having a simple exponential behavior. As the time scale for the system dynamics becomes still longer, the cage becomes indistinguishable from the heat bath, and a purely Markoffian relaxation with delta-function memory kernel ensues. This unified memory kernel model has been found to be applicable to ultrafast chemical reaction rates and diffusion properties both in molecular dynamics simulations and laboratory experiments.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456350
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  • 5
    Digitale Medien
    Digitale Medien
    Nonequilibrium computer simulation of a salt solution (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 5491-5498 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: A nonequilibrium computer simulation is performed to investigate the relaxation of a realistic polar solvent near a rapidly dissociating ion pair. The time evolution of the reaction coordinate, the ultrashort time scale changes in solvation energy and solvent forces, the local density response, the heating of certain librational degrees of freedom, and the time-dependent polarization are studied during the first 125 fs of the reaction. It is found that the relaxation behaviors in the anionic and cationic shells are very different. On average, the solvation process under study takes about 30-40 fs to break the original cage. After another 50 fs, the solvated ion pair reforms a new metastable structure, which feeds energy back into the reacting system to break the cage further. This procedure is apparently repeated many times until dissociation is complete. The results obtained in this work provide a graphic picture of some of the features of ultrashort dynamics of ionic photodissociation reactions in a polar medium.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.458528
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  • 6
    Digitale Medien
    Digitale Medien
    Structure and dynamics of liquid water between plates (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1403-1410 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Using the recently developed SPC-FP water model (simple point charge model with flexible bonds and polarization) and the molecular dynamics method, we investigate the structure and properties of liquid water between two rigid plates. In one case the plates are neutral and in the other the plates are electrically charged. In both cases substantial differences from bulk state water are found, structurally and dynamically. We observe some anomalies compared with normal liquids and attribute these to the breakage of hydrogen bonds under the influence of the solid–liquid interface. Adding an external torque enhances such breakage through the attempted alignment of the water molecules. A combination of these two contributions determines the resultant dynamical behavior of water between charged plates. The information obtained from this work should be helpful in the understanding of "hydrophobic effects'' in aqueous solutions. The behavior of water near large polar or nonpolar molecular solutes is also revealed by these studies.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459998
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  • 7
    Digitale Medien
    Digitale Medien
    Polar molecule in a nonpolar liquid. A molecular dynamics study (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 7127-7131 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Molecular dynamics techniques are used to study the structural changes in liquid carbon disulphide resulting from the introduction of a polar solute. It is found that both translational relaxation and rotational relaxation of the solvent in the shell surrounding the solute are faster than in the bulk liquid. Moreover, shifts in the intramolecular vibrational spectra and variations of the dielectric properties of the cage solvent are in evidence. The dynamical and spectroscopic behavior of the solute is also discussed. Microscopic friction experienced by the solute molecule for both translational and rotational motions is computed using the generalized stochastic theory. Information of this type is needed for constructing valid theories of ultrafast chemical reaction dynamics in condensed matter.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456242
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  • 8
    Digitale Medien
    Digitale Medien
    Theoretical study of memory kernel and velocity correlation function for condensed phase isomerization. II. Velocity correlation function, barrier crossing rates, and generalized Smoluchowski equation (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6340-6346 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The time dependent friction (TDF) introduced in paper I for barrier crossing problems is used to derive a functional form of the angular velocity autocorrelation function (AVACF) associated with the reactive coordinate. This theoretical expression is then compared with AVACFs derived directly from molecular dynamics angular velocity data. A connection between this AVACF model and Zwanzig's waiting-time description can be made. The TDF functions from paper I can also be used to deduce barrier crossing rates using the Kramers–Grote–Hynes formalism. A special case leads to the "extended'' Kramers equation, which was found in previous work to be congruous with experimental barrier crossing results. Using methods introduced by Okuyama and Oxtoby, a generalized Smoluchowski equation can also be derived. This Smoluchowski equation permits an examination of free diffusion and of the approach to equilibrium. Throughout papers I and II the theme is raised concerning the effects of nonlinear coupling on the methodology for analyzing barrier crossing problems. Seemingly, the appealing Langevin approach can be retained providing the parameters in this formalism are considered strictly empirical.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.456351
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  • 9
    Digitale Medien
    Digitale Medien
    An extended Kramers equation for photoisomerization (1987)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 91 (1987), S. 4273-4277 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100300a015
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  • 10
    Digitale Medien
    Digitale Medien
    Computer experiments on the cis-trans isomerization reaction (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 2401-2407 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100320a003
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