Consider the overdamped limit for a system of interacting particles in the presence of hydrodynamic interactions. For two-body hydrodynamic interactions and oneand two-body potentials, a Smoluchowski-type evolution equation is rigorously derived for the one-particle distribution function. This new equation includes a novel definition of the diffusion tensor. A comparison with existing formulati...

The conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. Therefore, in the present study the MP2/6-311+g(d,p)//B3LYP/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide D. The identity of interactions in selected conformers was studied using atom in molecule ap...

We have studied the ZrO2~111!/Ni~111! interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO2(111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent fo...

ab initio calculations at the density functional theory (dft) and the second-order møller−plessetperturbation theory levels with 6-31+g(d), 6-31g(d) basis sets for non-metal atoms and lanl2dzfor metal have been performed for the adsorption of dimethyl methylphosphonate (dmmp) on znoby gaussisn 98 program. the calculated rotational constants by b3lyp/6-31g(d) are in moreagreement with the experi...

Comparing random lattice, naive and Wilson fermions in two dimensional abelian background gauge field, we show that the doublers suppressed in the free field case are revived for random lattices in the continuum limit unless gauge interactions are implemented in a non–invariant way.

The-calculus adds explicit substitutions to the-calculus so as to provide a theoretical framework within which the implementation of functional programming languages can be studied. This paper gen-eralises the-calculus to provide a linear calculus of explicit substitutions , called xDILL, which analogously describes the implementation of linear functional programming languages. Our main observa...

This paper discusses the use of functional data analysis to determine the interactions between the chemical composition and grain size. The proposed method is compared for a case study with others that involve the determination of the coefficient of correlation between the concentration of each chemical element in a bulk sample and representative points in the granulometric curve. The results o...

background: fragile histidine triad protein (fhit), as a known tumor suppressor protein, has been proposed to play crucial role in inhibiting p53 degradation by mdm2. studies have confirmed fhit interaction with p53 or mdm2, although functional interacting domains of fhit with mdm2 and/or p53 are not completely defined. thus, through determining the significant structural interacting domains of...