Motivated by our recent proposition on the possibility of using dielectric continuum models to interpret experimental measurements of solvation dynamics in room temperature ionic liquids [J. Phys. Chem. A 110, 8623 (2006)], some detailed simulation studies are performed to test the validity of our proposition. From these simulation studies, it seems to be justified that an extended Debye-Hückel...

Coulomb corrections to the equation of state of degenerate matter are usually described by Debye-Hückel theory; however, recent studies have considered modifications of thermodynamic quantities which are caused by the interactions of charged particles beyond the Debye-Hückel approximation. Based on the weakly-coupled plasma limit, the formulae for the physical properties of non-ideal effects on...

The reorganization energy of electron transfer processes in ionic fluids is studied under the linear response approximation using a molecule Debye-Hückel theory. Reorganization energies of some model reactants of electron transfer reactions in molten salts are obtained from molecular simulations and a molecule Debye-Hückel approach. Good agreements between simulation results and the results fro...

Electron transfer near an electrode immersed in ionic fluids is studied using the linear response approximation, namely, mean value of the vertical energy gap can be used to evaluate the reorganization energy, and hence any linear response model that can treat Coulomb interactions successfully can be used for the reorganization energy calculation. Specifically, a molecular Debye-Hückel theory i...

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...

Models of non-bonded interactions are crucial in structure-based drug design. “Standard” hydrogen bonds are well modelled through traditional molecular mechanics forcefields with their treatments of electrostatics, and functional forms, often based on abundant crystal structure data, to describe their geometries. But “non-standard” interactions for example, hydrogen bonds with carbon as the don...

The thermodynamics of a charge-asymmetric lattice gas of positive ions carrying charge q and negative ions with charge 2zq is investigated using Debye–Hückel theory. Explicit analytic and numerical calculations, which take into account the formation of neutral and charged clusters and cluster solvation by the residual ions, are performed for z52, 3, and 4. As charge asymmetry increases, the pre...