the basics of quantum mechanics and statistical thermodynamics were used to predict the potential energy and intermolecular forces of asphaltene molecules. the parameters associated with the chemical structure were also estimated for a specific asphaltene molecule to predict the mie potential function. based on the structural results, a new form of the virial eos with peneloux correction was de...

The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...

The electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. Both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. The spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-d...

in this paper, one of the numerical solution method of one- particle, one dimensional timeindependentschrodinger equation are presented that allows one to obtain accurate bound state eigenvalues and functions for an arbitrary potential energy function v(x).for each case, we draw eigen functions versus the related reduced variable for the correspondingenergies. the paper ended with a comparison ...

By using minimax methods and critical point theory, we obtain infinitely many periodic solutions for a second-order nonautonomous Hamiltonian systems, when the gradient of potential energy does not exceed linear growth.

Although not being classified as the most fundamental protein structural elements like α-helices and β-strands, the loop segment may play considerable roles for protein stability, flexibility, and dynamic activity. Meanwhile, the protein loop is also quite elusive; i.e. its interactions with the other parts of protein as well as its own shape-maintaining forces have still remained as a puzzle o...

A detailed analysis of the He-NH((3)Sigma(-)) van der Waals complex is presented. We discuss ab initio calculations of the potential energy surface and fitting procedures with relevance to cold collisions, and we present accurate calculations of bound energy levels of the triatomic complex as well as collisional properties of NH molecules in a buffer gas of (3)He. The influence of the external ...

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...

It is well known that small molecules (ligands) do not necessarily adopt their lowest potential energy conformations when binding to proteins. Analyses of protein-bound ligand crystal structures have reportedly shown that many of them do not even adopt the conformations at local minima of their potential energy surfaces (local minimum conformations). The results of these analyses raise a concer...