Using the Hartree-Fock approximation, we calculate the energy of different Wigner crystal states for the two-dimensional electron gas of a double quantum well system in a strong magnetic field. Our calculation takes interlayer hopping as well as an in-plane magnetic field into consideration. The ground state at small layer separations is a one-component triangular lattice Wigner state. As the l...

This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated co...

We present energy spectrum calculations of 5E term of Fe++ ion taking into account crystal field, spin-orbit interaction, uniaxial stress, magnetic field and dynamic Jahn-Teller effect. Basing on the obtained energy spectra we calculate magnetic properties (specific heat and magnetization) of Fe-based Semimagnetic Semiconductors. We found that presence of the JahnTeller effect has very small in...

Frequency stabilization of a diode laser locked to a whispering gallery mode (WGM) reference resonator made of a MgF2 single crystal is demonstrated. The strong thermal dependence of the difference frequency between two orthogonally polarized TE an TM modes (dual-mode frequency) of the optically anisotropic crystal material allows sensitive measurement of the resonator's temperature ...

We report on theoretical investigations of intermetallic phases derived from the ThMn12-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K1, the anisotropy field Ha and the energy product (BH)max. The calculation of K1 is fast since it is based on the crystal field parameters and avoids expensive total-ene...

the present study is to study linear free energy relationships (lfers) for dechlorination ratesin cement/fe(ii) slurries of eight chlorinated hydrocarbons including carbon tetrachloride, chloroform produced from carbon tetrachloride, 1,1,1-trichloroethane, trichloroethylene produced from 1,1,2,2-tetrachloroethane, tetrachloroethylene, trichloroethylene, 1,1-dichloroethylene, and vinyl chloride,...

Compensation effect of blue phase I (BP I) with blue phase II (BP II) liquid crystal was demonstrated. BP I and BP II were co-exist in the optoeletronic device by polymer stabilization. Consequently, disadvantages of BP I and BP II were greatly improved by compensation effect and resulted in high contrast ratio, low hysteresis and fast falling time. Mechanism of compensation effect was explaine...

LaCoO3 epitaxial films were grown on (100), (110) and (111) oriented LaAlO3 substrates by the polymer-assisted deposition method. Crystal structure measurement and cross-section observation indicate that all the LaCoO3 films are epitaxially grown in accordance with the orientation of LaAlO3 substrates, with biaxial compressive strain in the ab plane. Owing to the different strain directions of ...

We study a nematic dispersion formed in a UV-polymerized matrix with a low content of a liquid crystal component. The dispersions contains sub-micrometer liquid crystal droplets obtained in a two-step process: (a) phase separation during a fast cooling process (b) stabilization of droplets size by photo-polymerization caused by a low power UV exposure. The dispersion is homogeneous, highly tran...

Common failures in predicting crystal structures of ligand-protein complexes are investigated for three ligand-protein systems by a combined thermodynamic and kinetic analysis of the binding energy landscapes. Misdocked predictions in ligand-protein docking are classified as 'soft' and 'hard' failures. While a soft failure arises when the search algorithm is unable to find the global energy min...