This report briefly describes the development and applications of net-sign graph theory. The current work enunciates the graph (molecule) signature of nonalternant non-benzenoid hydrocarbons with odd member of rings (non-bipartite molecular graphs) based on chemical signed graph theory. Experimental evidences and Hückel spectrum reveal that structure possessing nonbonding molecular orbital (NBM...

A new family of belt-shaped carbon structures, called Escherynes, is theoretically proposed using the octadehydro annulene (ODA) skeleton as a building block. Several ODA rings are fused together and cyclized to form belt-structures. Two isomeric forms of the Escherynes are considered, Hückel and Möbius. We demonstrate that these compounds have thermodynamical and kinetic stabilities comparable...

As a commonly used structure-based approach for virtual screening, molecular design and lead optimization, molecular docking can search the preferred orientation and conformation of a ligand for its optimal binding to a receptor or enzyme active site. In doing so, selecting an appropriate method to calculate the electrostatic potentials is critical. In the current report, nine different semi-em...

A simple analytical approach to estimate thermodynamic properties of model Yukawa systems is presented. The approach extends the traditional Debye-Hückel theory into the regime of moderate coupling and is able to qualitatively reproduce thermodynamics of Yukawa systems up to the fluidsolid phase transition. The simplistic equation of state (pressure equation) is derived and applied to the hydro...

Abstract. We study the electrostatic Casimir effect and related phenomena in equilibrium statistical mechanics of classical (non-quantum) charged fluids. The prototype model consists of two identical dielectric slabs in empty space (the pure Casimir effect) or in the presence of an electrolyte between the slabs. In the latter case, it is generally believed that the long-ranged Casimir force due...

Submitted for the MAR08 Meeting of The American Physical Society Evaluation of Gilbert damping in transition metals using tight binding schemes CHUNSHENG LIU, CLAUDIA K.A. MEWES, MAIRBEK CHSHIEV, TIM MEWES, WILLIAM H. BUTLER, Center for Materials for Information Technology, The University of Alabama, Tuscaloosa, AL — Recently first principle calculations of the damping in transition metals have...

A simple analytical approach to estimate thermodynamic properties of model Yukawa systems is presented. The approach extends the traditional Debye-Hückel theory into the regime of moderate coupling and is able to qualitatively reproduce thermodynamics of Yukawa systems up to the fluid-solid phase transition. The simplistic equation of state (pressure equation) is derived and applied to the hydr...

An analysis is given of several biologically important processes, connected with the crystallization and kinetics of liophilization in aqueous physiological solutions. These are glass formation and vitrification of life, precipitation of slightly soluble salts and kinetics of crystallization in human urine, and the solution of CaOX concretions under the influence of biocompatible solubilizators...