A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal

The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol.     

The role of emitter quasi-bound state and scattering on intrinsic bistability in resonant tunneling diodes

Usually, numerical self-consistent calculations predict a much larger intrinsic bistability region than actually is measured in resonant tunneling diodes (RTDs). In addition, numerical calculations have shown that scattering in the well reduces bistability. We used a unified treatment of current flowing from continuum states and emitter quasi-bound states to show numerically and analytically that not only the scattering in the quantum well but also the scattering in the emitter reduces bistability. Moreover, within the Hartree approximation, bistability occurs by tunneling resonantly between emitter quasi-bound state and well quasi-bound state as a pitchfork bifurcation.     

Intrinsic Fluorescence of Actin

In this work actin is used to illustrate connection of protein fluorescence characteristics with its structure. On one hand, it has been demonstrated what kind of information about the contribution of each tryptophan residues to the bulk fluorescence spectrum can be obtained from the special analysis of protein three-dimensional structure. On the other hand, potentials of intrinsic fluorescence for elucidation of proteins structure, dynamics and processes of folding-unfolding are shown. In particular, using this method a new essentially unfolded kinetic intermediate state of actin was detected and characterized, and the place of inactivated actin and its kinetic predecessor in the process of folding-unfolding was determined. It has been revealed that inactivated actin is not intermediate state between the native and completely unfolded states, as it has been accepted before, but a result of protein misfolding. On the basis of the obtained data a new model of actin folding-unfolding pathway has been proposed.     

Modulation of Particle Concentrations in the Interference Laser Radiation Field

Spatial redistribution of microparticles in a suspension on exposure to the interference laser field depending on the parameters of the particles and the field characteristics has been analyzed theoretically. Results of experimental investigations are presented that illustrate the capture of an ensemble of polymeric small spheres and also of the lymphocytes of human blood and other microparticles in a liquid in the interference radiation bands of the He–Ne laser.     

Evolution of stress and strain relaxation of Ge and SiGe alloy films on Si(0 0 1)

The growth of Ge and SiGe alloy films on Si substrates has attracted considerable interest in the last years because of their importance for optoelectronic devices as well as Si-based high speed transistors. Here we give a short overview on our recent real time stress measurements of Ge and SiGe alloy films on Si(0 0 1) performed with a sensitive cantilever beam technique and accompanied by structural investigations with atomic force microscopy. Characteristic features in the stress curves provide detailed insight into the development and relief of the misfit strain. For the Stranski–Krastanow system Ge/Si(0 0 1) as well as for SiGe films with Si contents below 20%, the strain relaxation proceeds mainly into two steps: (i) by the formation of 3D islands on top of the Ge wetting layer; (ii) via misfit dislocations in larger 3D islands and upon their percolation.     

Demonstration of the stability or instability of multibreathers at low coupling

Whereas there exists a mathematical proof for one-site breathers stability, and an unpublished one for two-site breathers, the methods for determining the stability properties of multibreathers rely on numerical computation of the Floquet multipliers or on the weak nonlinearity approximation leading to discrete nonlinear Schrödinger equations. Here we present a set of multibreather stability theorems (MST) that provides a simple method to determine multibreathers stability in Klein–Gordon systems. These theorems are based in the application of degenerate perturbation theory to Aubry’s band theory. We illustrate them with several examples.     

The dynamics of a two-component fluid in the presence of capillary forces

In the present paper we study the qualitative behavior ast→∞ of the solution of the Cauchy problem for a system of equations describing a dynamics of a two-component viscous fluid. The model under consideration takes into account the mutual diffusion of the fluid components as well as their capillary interaction. We describe the ω-limit set of trajectories of the dynamical system generated by the problem. It is proved that the stationary solution of the problem, is a homogeneous stationary distribution of one of the components, is asymptotically stable. Any other stationary solution is not asymptotically stable and is even unstable if there are no close stationary solutions corresponding to a smaller energy level. Translated fromMatematicheskie Zametki, Vol. 62, No. 2, pp. 293–305, August, 1997. Translated by A. M. Chebotarev     

Pseudo-spin as a relativistic symmetry

The existence of broken pseudo-spin symmetry in the Pb nucleus has been studied in the relativistic mean field approach using realistic Lagrangian parameters. Its relationship to spin orbit splitting and the vanishingly small surface delta character of the mean spin orbit potential are investigated. In the ²⁰⁸Pb nucleus the broken pseudo-spin doublets are found to exist above the neutron (proton) Fermi surfaces. Received: 16 April 1998 / Revised version: 26 June 1998     

Integral representations of nonnegative solutions for parabolic equations and elliptic Martin boundaries

We consider nonnegative solutions of a parabolic equation in a cylinder D×(0,T), where D is a noncompact domain of a Riemannian manifold. Under the assumption [IU] (i.e., the associated heat kernel is intrinsically ultracontractive), we establish an integral representation theorem: any nonnegative solution is represented uniquely by an integral on (D×{0})∪(M_∂D×[0,T)), where M_∂D is the Martin boundary of D for the associated elliptic operator. We apply it in a unified way to several concrete examples to explicitly represent nonnegative solutions. We also show that [IU] implies the condition [SP] (i.e., the constant function 1 is a small perturbation of the elliptic operator on D).     

Determination of the correlation effects in molecules using the complete error potential

Summary The complete error potential is used for the study of the correlation of molecules. The correlation can be seen as a relaxation of the electrons and a relaxation of the nuclei. From the Fermi sea, the electronic relaxation gives rise to a partial excitation of each orbital which collectively generates a linear, a surface or a volume pressure; the resulting forces acting on the nuclei are defined in a general theory of the intramolecular forces. H₃, H ₃ ⁺ , the diatoms and the hydrid of the first nine elements are taken as examples.