A theory describing lamellar mesophases formed in the melt of ABA triblock copolymers with strongly incompatible comblike blocks is developed using a combination strong-stretching self-consistent field (SS-SCF) analytical approach and numerical calculations based on Scheutjens-Fleer (SF-SCF) methods. The structural thermodynamic properties lamellae are analyzed as function their architectural p...

In this paper, we consider efficient methods for maximizing x >Bx x>Wx + x>Dx over the unit sphere, where B,D are symmetric matrices, and W is symmetric and positive definite. This problem can arise in the downlink of a multi-user MIMO system and in the sparse Fisher discriminant analysis in pattern recognition. It is already known that the problem of finding a global maximizer is closely assoc...

SCF-CI-dipole velocity MO calculations have shown that the bisignate circular dichroic curves of vinblastine/vincristine alkaloids at ca 210 and 220-230 nm are due to exciton coupling between the indoline and indole moieties. Furthermore, a combination of X-ray crystal structure data with MM2 local energy minimization provides a convenient means for estimation of the preferred solution conforma...

Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for MnX6, X = H2O, F, CN, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.

The clustering energies and geometries of the H2CN • MN2 (w = 1, 2 and 3) species have been determined by ab initio SCF calculations with the 4-31G basis set. The calculated clustering energies are in good agreement with the experimentally estimated heats of formation of the corresponding clusters. The stability of various conformers has been studied in terms of localized orbitals and charge di...

Surface roughness is one of the key surface integrity factors affecting strength and fatigue life components. Stress concentrations occur due to randomness profiles. The presence a dominant valley, complex geometry interacting effects exasperate severity stress concentrations. To estimate theoretical concentration factor (SCF) at notch root radius should be estimated carefully. We propose an ef...

Perovskite oxides are of particular interest for the oxygen evolution reaction (OER) due to their high intrinsic activity. However, low surface area and nonpores in bulk phase generally limit mass transport thereby result unsatisfactory Herein, we propose a “molecular-level strategy” with simultaneous modulation ordered pores on oxygen-deficient sites along sulfur (S) substitution at molecular ...

A recent suggestion, that transition metal complexes of unsaturated ligands can be regarded as cruciconjugated, is explored by studies of various complexes of Fe(II), the aromaticity of the resulting i systems being analyzed in terms of PMO theory. This approach is also applied to porphyrin. The conclusions are supported by preliminary SCF and MNDO calculations.

Pseudopotential SCF calculations for YaC-X, Y =H, F; X=H, F, CI, PH2, PF2 and a simple model, simulating the substituents by a homogeneous, electric field, are presented in order to rationalize the substitution effect on the C-X bond.