1549380323-Statistical Mechanics Theory and Molecular Simulation

(jair2018) #1

680 References


Fl ̈ugge, S. (1994).Practical Quantum Mechanics 2nd edn.Springer, Berlin.
Frenkel, D. and Smit, B. (2002). Understanding Molecular Simulation. Academic
Press, San Diego, CA.
Futrelle, R. P. and McGinty, D. J. (1971). Calculation of spectra and correlation-
functions from molecular dynamics data using fast Fourier-transform.Chem. Phys.
Lett., 12 , 285.
Gans, J. and Shalloway, D. (2000). Shadow mass and the relationship between velocity
and momentum in symplectic numerical integration.Phys. Rev. E, 61 , 4587.
Gauss, K. F. (1829).Uber ein allgemeines Grundgesetz der Mechanik. ̈ Reine Angew.
Math.,IV, 232.
Gausterer, H. and Klauder, J. R. (1986). Complex Langevin equations and their
applications to quantum statistical and lattice field models. Phys. Rev. D, 33 ,
3678.
Geissler, P. L., Dellago, C., and Chandler, D. (1999). Kinetic pathways of ion pair
dissociation in water.J. Phys. Chem. B, 103 , 3706.
Geissler, P. L., Dellago, C., Chandler, D., Hutter, J., and Parrinello, M.(2001).
Autoionization in liquid water.Science, 291 , 291.
Gillan, M. J. (1987). Quantum-classical crossover of the transition rate in the damped
double well.J. Phys. C., 20 , 3621.
Gilson, M. K., Given, J. A., Bush, B. L., and McCammon, J. A. (1997). The statistical
thermodynamic basis for computation of binding affinities.Biophys. J., 72 , 1047.
Glaesemann, K. R. and Fried, L. E. (2002). Improved heat capacity estimator for
path integral simulations.J. Chem. Phys., 117 , 3020.
Goldstein, H. (1980).Classical Mechanics. Addison-Wesley, Reading, MA.
Gosling, E. M., McDonald, I. R., and Singer, K. (1973). Calculation by molecular
dynamics of shear viscosity of a simple fluid.Mol. Phys., 26 , 1475.
Grote, R. F. and Hynes, J. T. (1980). The stable states picture of chemical-reactions.


  1. Rate constants for condensed and gas-phase reaction models.J. Chem. Phys., 73 ,


  2. Hall, R. W. and Berne, B. J. (1984). Nonergodicity in path integral molecular-
    dynamics.J. Chem. Phys., 81 , 3641.
    Harp, G. D. and Berne, B. J. (1968). Linear- and angular-momentum autocorrelation
    functions in diatomic liquids.J. Chem. Phys., 49 , 1249.
    Harp, G. D. and Berne, B. J. (1970). Time-Correlation Functions,Memory Functions
    and Molecular Dynamics.Phys. Rev. A, 2 , 975.
    Herman, M. F., Bruskin, E. J., and Berne, B. J. (1982). On path-integral Monte
    Carlo simulations.J. Chem. Phys., 76 , 5150.
    Herman, M. F. and Kluk, E. (1984). A semiclassical justification forthe use of
    non-spreading wavepackets in dynamics calculations.Chem. Phys., 91 , 27.
    Hernandez, R., Cao, J. S., and Voth, G. A. (1995). On the feynmanpath centroid
    density as a phase-space distribution in quantum-statistical mechanics. J. Chem.
    Phys., 103 , 5018.
    Hillery, M., O’Connel, R. F., Scully, M. O., and Wigner, E. P. (1984). Distribution
    functions in physics—Fundamentals.Phys. Rep., 106 , 121.
    Hockney, R. W. and Eastwood, J. W. (1981).Computer Simulation Using Particles.



Free download pdf