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  • 1
    Electronic Resource
    Electronic Resource
    The thermal equilibrium aspects of the time dependent Hartree and the locally enhanced sampling approximations: Formal properties, a correction, and computational examples for rare gas clusters (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 3380-3388 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermal properties of the "trajectory bundles'' and the LES version of the classical Hartree approximation are investigated. A systematic protocol to find an effective Lagrangian from which the trajectory bundles equations of motion can be derived is introduced. It is shown that the trajectory bundles give incorrect virials. The errors are proportional to the number of copies. A correction is proposed that is based on a binary collision model. The corrected LES approximation is tested by calculating the following properties: (i) The expectation values of the kinetic energy and the virials; (ii) the spatial correlation function; (iii) the relaxation time of excess local heat to the "bath;'' and (iv) the diffusion time for a He atom through a Xe cluster. The collision correction of LES (cLES) significantly improves the representation of the above four properties compared to exact calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464110
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Application of the locally enhanced sampling (LES) and a mean field with a binary collision correction (cLES) to the simulation of argon diffusion and nitric oxide recombination in myoglobin (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 1034-1043 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100054a047
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum: "Variational calculation of macrostate transition rates" [J. Chem. Phys. 109, 1670 (1998)] (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 4975-4975 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478394
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  • 4
    Electronic Resource
    Electronic Resource
    Variational calculation of macrostate transition rates (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 1670-1686 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop the macrostate variational method (MVM) for computing reaction rates of diffusive conformational transitions in multidimensional systems by a variational coarse-grained "macrostate" decomposition of the Smoluchowski equation. MVM uses multidimensional Gaussian packets to identify and focus computational effort on the "transition region," a localized, self-consistently determined region in conformational space positioned roughly between the macrostates. It also determines the "transition direction" which optimally specifies the projected potential of mean force for mean first-passage time calculations. MVM is complementary to variational transition state theory in that it can efficiently solve multidimensional problems but does not accommodate memory-friction effects. It has been tested on model 1- and 2-dimensional potentials and on the 12-dimensional conformational transition between the isoforms of a microcluster of six-atoms having only van der Waals interactions. Comparison with Brownian dynamics calculations shows that MVM obtains equivalent results at a fraction of the computational cost. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476882
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  • 5
    Electronic Resource
    Electronic Resource
    Finding transition states using contangency curves (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 10099-10104 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new method for approximating reaction paths and transition states of conformational transitions in polyatomic systems. The method uses the quasi-harmonic properties of the metastable state to construct a bi-Gaussian model for the energy landscape. Its reaction path is approximated by the equipotential contour cotangency (contangency) curve which connects the two equilibrium states with the saddle point lying between them. Unlike the reaction path, the contangency curve has an explicit analytic definition which makes it a useful starting point for conventional reaction path calculations. The method is illustrated for the conformational transition between the chair and twisted-boat isomers of cyclohexane. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474043
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