The importance of constructing the appropriate Green function to solve a wide range of problems inelectromagnetics and partial differential equations is well-recognized by those dealing with classical electrodynamics and related fields. Although the subject of obtaining the Green function for certain geometries has been extensively studied and addressed in numerous sources, in this paper a syst...

We present a model for the molecular traffic of ligands, substrates, and products through the active site of cholinesterases (ChEs). First, we describe a common treatment of the diffusion to a buried active site of cationic and neutral species. We then explain the specificity of ChEs for cationic ligands and substrates by introducing two additional components to this common treatment. The first...

The atomic and molecular interactions in a crystal of dinitrogen tetraoxide, alpha-N2O4, have been studied in terms of the quantum topological theory of molecular structure using high-resolution, low-temperature X-ray diffraction data. The experimental electron density and electrostatic potential have been reconstructed with the Hansen-Coppens multipole model. In addition, the three-dimensional...

the electrohydrodynamic (EHD) flow in a relatively wide electrostatic precipitator (ESP) (width:height = 2) is 2-or 3-dimensional (3D). The previous our measurements of 3D time-averaged flow velocity fields suggested that the flow in the ESP duct centre is almost 2-dimensional. In this paper we present both the 3D instantaneous and time-averaged flow velocity fields in a relatively wide ESP (wi...

The paper presents the algorithm of a code written for computing cross section charge transfer process involving neutral molecule and monatomic ion. entrance exit potential energy surfaces, driving collision dynamics, are computed employing Improved Lennard-Jones function that accounts role non-electrostatic forces, due to size repulsion plus dispersion induction attraction. In addition, electr...

The cation-pi interaction is an important, general force for molecular recognition in biological receptors. Through the sidechains of aromatic amino acids, novel binding sites for cationic ligands such as acetylcholine can be constructed. We report here a number of calculations on prototypical cation-pi systems, emphasizing structures of relevance to biological receptors and prototypical hetero...

The force field used was MMF94s, without any solvent treatment. A constant dielectric of 1.0 was employed for the electrostatic treatment, whereas the charges were assigned by the force field (Fig. 1). Moreover, an extended non-bonded cut-off was set, for taking into account the best maximum distances over which hydrogen bonding, Van der Waals and electrostatic contributions to the molecular po...

Local density functional theory (DFT-LDA) has been explored as a tool for obtaining the molecular electrostatic potential V(r), using the code DMol. We have presented and discussed DFT-LDA electrostatic potentials for a representative series of molecules: ethylene, benzene, formamide, cytosine, and 2,3,7,8-tetrachlorodibenzo-p-dioxin. V(r) results obtained with a double numerical plus polarizat...

An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole mo...