Low-energy forward-recoil spectrometry studies show that the interface between polystyrene sAd and a miscible blend of two poly(styrene-co-4-bromostyrene)s sB:Cd has an interfacial excess of B, z B, where B is the component with the lower bromostyrene level. At 170 ±C, z B increases with the bulk volume fraction of B, fB`, has a maximum near 0.25, and then decreases. These results are in qualit...

Proteins in the gas phase present an extreme (and unrealistic) challenge for self-consistent-field iteration schemes because their ionized groups are very strong electron donors or acceptors, depending on their formal charge. This means that gas-phase proteins have a very small band gap but that their frontier orbitals are localized compared to "normal" conjugated semiconductors. The frontier o...

We present a modification of the self-consistent field SCF method of calculating energies of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized. The SCF approximation is a density-functional method closely resembling standard density-functional theory DFT , the only difference being ...

Using a computer code called MOPAC, an acronym for a general Molecular Orbital Package (Quantum Chemistry Programme Exchange (QCPE) Programme No. 455), the geometries and heats of formation of the reactant, the products and the trdnsition state were computed by the MNDO semi- empiricalself consistent field (SCF) method for the pyrolysis of ethyl vinyl ether. ((Force))calculation on the reac...

The self-consistent field (SCF) iteration has been used ubiquitously for solving the Kohn-Sham (KS) equation or the minimization of the KS total energy functional with respect to orthogonality constraints in electronic structure calculations. Although SCF with heuristics such as charge mixing often works remarkably well on many problems, it is well known that its convergence can be unpredictabl...

T h e e l e c t r o n i c s p e c t r a o f a s e r i e s o f s u b s t i t u t e d 4 h y d r o x y p y r i d o n e s a r e c a l c u l a t e d b y t h e C N D O / C I m e t h o d . B e s t a g r e e m e n t b e t w e e n o b s e r v e d a n d c a l c u l a t e d t r a n s i t i o n e n e r g i e s i s o b t a i n e d w h e n t h e g e o m e t r y o f t h e p y r i d o n e f o r m i s a s s u m...

We present an extensive numerical study on the behavior of spherical brushes confined into a spherical cavity. Self-consistent field (SCF) and off-lattice Monte Carlo (MC) techniques are used in order to determine the monomer and end-chain density profiles and the cavity pressure as a function of the brush properties. A comparison of the results obtained via SCF, MC, and the Flory theory for po...

Abstract An analytical method for determination of a stress condition butt welded thin-gauge plates with asymmetrical reinforcement is developed. The proposed allows take into account the effect load application eccentricity on tensile concentration factor (SCF) in weld root zone. It presented that bending stresses, caused by this eccentricity, result increasing total stresses up to 75%. result...