It is shown that the Dobrushin-Lanford-Ruelle equations for the probability measure μ, and the Kirkwood-Salsburg type equations for the lattice or continuum correlation functions ρ, and for the spin correlation functions σ, are essentially equivalent for all ρ, σ, and μ satisfying certain boundedness conditions. It is also noted that the lattice equations are identical to the equations for the ...

We use videomicroscopy to follow the phase-space trajectory of a two-dimensional colloidal model liquid and calculate three-point correlation functions from the measured particle configurations. Approaching the fluid-solid transition by increasing the strength of the pair-interaction potential, one observes the gradual formation of a crystal-like local order due to triplet correlations, while b...

The Kirkwood-Buff integrals for two-component mixtures in one-dimensional systems are calculated directly. The results are applied to square-well particles and found to agree with those obtained by the inversion of the Kirkwood-Buff theory of solutions.

The first hyperpolarizabilities ?HRS of substituted hexatriene molecules have been carried out to assess the effects bridge length, frequency dispersion as well solvent polarity. These calculations confirm particular behaviour hyperpolarizability ?HRS, depolarization ratio and anisotropy factor a function incident light impact expanding ?-conjugated limit improve .Finally, interplay between ?//...

Molecular dynamics of two water models, SPC/E and TIP3P, at a number temperatures are used to test the Kivelson-Madden equation connecting single-particle collective dielectric relaxation times through Kirkwood factor. The relation is confirmed by simulations estimate nonlinear effect electric field on time. We show that main comes slowing down rotational relative contribution field-induced alt...

We use Brownian dynamics with hydrodynamic interactions to calculate both the Kirkwood (short-time) diffusivity and the long-time diffusivity of DNA chains from free solution down to channel confinement in the de Gennes regime. The Kirkwood diffusivity in confinement is always higher than the diffusivity obtained from the mean-squared displacement of the center-of-mass, as is the case in free s...

Formally exact series expressions are derived for the entropy ~information content! of a time series or signal by making systematic expansions for the higher-order correlation functions using generalized Kirkwood and Markov superpositions. Termination of the series after two or three terms provides tractable and accurate approximations for calculating the entropy. Signals generated by a Gaussia...

Solvent plays a significant role in determining the electrostatic potential energy of proteins, most notably through its favorable interactions with charged residues and its screening of electrostatic interactions. These energetic contributions are frequently ignored in computational protein design and protein modeling methodologies because they are difficult to evaluate rapidly and accurately....

We prove a new convergence condition for the activity expansion of correlation functions in equilibrium statistical mechanics with possibly negative pair potentials. For non-negative potentials, criterion is an if and only condition. The formulated sign-flipped Kirkwood-Salsburg operator known conditions such as Koteck${\'y}$-Preiss Fern${\'a}$ndez-Procacci are easily recovered. In addition, we...