the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

A numerical method is presented for stability analysis of cable–bar structures. An optimization problem is formulated to find the minimum value of the incremental total potential energy that depends on the direction of the incremental displacements. The penalty method with slack variables is used for representing the discontinuity in member stiffness. The tangent stiffness matrix is shifted to ...

J. Dugundji Department of Mathematics, University of So. Cal., Los Angeles, CA. 90007, USA Z. Naturforsch. 37 b, 1205-1215 (1982); received April 5, 1982 Chemical Topology, Structure Correlation, Measure of Chemical Similarity, Quality of Syntheses, Shortest Reaction Pathways The principle of minimum chemical distance (PMCD) is derived from the general theory of the BEand R-matrices, and makes ...

An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide expl...

The multiconfiguration methods are the natural generalization of the well-known Hartree-Fock theory for atoms and molecules. By a variational method, we prove the existence of a minimum of the energy and of infinitely many solutions of the multiconfiguration equations, a finite number of them being interpreted as excited states of the molecule. Our results are valid when the total nuclear charg...

This study determines the energy of a fatigue-loaded shaft circular cross-section, in stable equilibrium, deflecting during rotation even absence external loads. The is subjected to completely reversed stresses as well torsion and bending varying with introducing fatigue loading problems. research was conducted order establish equilibrium condition at which can operate without axial vibration p...

An improved modulation strategy based on minimum energy storage for DC-link capacitance reduction in a six-switch AC-AC converter is proposed. The proposed enables the capacitor to accumulate and release twice each complete switching cycle, achieving effect of “fast charging discharging”. Meanwhile, inversion rectification are modulated synchronously. Hence, there stored capacitor. Then, time a...

In this paper, the authors consider method of calculating an infinite system cross beams on elastic base by variationaldifference method. The is most often modeled as shallow strip foundations for buildings various functional purposes. variation-difference one numerical and analytical methods building structures, it based variational principles Ritz-Timoshenko minimum total potential energy ent...