An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential (ESP) calculated at the B3LYP/6-31G* and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer ene...

In this article, we develop a new Rao-Blackwellized Monte Carlo smoothing algorithm for conditionally linear Gaussian models. The algorithm is based on the forwardfiltering backward-simulation Monte Carlo smoother concept and performs the backward simulation directly in the marginal space of the non-Gaussian state component while treating the linear part analytically. Unlike the previously prop...

Langevin equation for a nano-particle suspended in a laminar fluid flow was analytically studied. The Brownian motion generated from molecular bombardment was taken as a Wiener stochastic process and approximated by a Gaussian white noise. Euler-Maruyama method was used to solve the Langevin equation numerically. The accuracy of Brownian simulation was checked by performing a series of simulati...

Interrupted Time Series (ITS) analysis represents a powerful quasi-experime-ntal design in which a discontinuity is enforced at a specific intervention point in a time series, and separate regression functions are fitted before and after the intervention point. Segmented linear/quantile regression can be used in ITS designs to isolate intervention effects by estimating the sudden/level change (...

We develop a canonical, adaptive cascade-structure IIR notch filter to detect and track multiple time-varying frequencies in additive white Gaussian noise. The algorithm uses allpass frequency transformation filters and a truncated gradient. Simulations indicate that our algorithm is computationally simple, converges rapidly, and has good frequency resolution.

volume estimation of most agricultural products using mathematical methods is not accurate because of their irregular shape. an alternative method is image processing, which can be used in continuous sorting machines. the objective of this study is to find a practical method for volume estimation of potatoes using image processing. fifty potatoes (marfona variety) were selected as experimental ...