nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

the adsorption of a number of amino acids on a defected single-walled carbon nanotube (swcnt) isinvestigated by using the density-functional theory (dft) calculations. the adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

pinch analysis (pa) is used as a powerful tool for targeting and synthesis of heat and mass exchange networks. pa for solving includes extended and complex operation although having a simple concept. according to this matter, need for creating a pa software is clear hence famous an american and european cooperation introduce extensive and powerful software by applying advanced programming langu...

Two Burmese eclipse calculations, one lunar and one solar, are analysed using examples from a Burmese manuscript. The fundamental parameters are with some important exceptions the same as in the Suryasiddhanta, but the handling of, for instance, parallax in the solar eclipse is different and much simplified. Specific to Burma are also the shadow calculations.

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

I discuss methods of calculation of propagator diagrams (massless, those of Heavy Quark Effective Theory, and massive on-shell diagrams) up to 3 loops. Integrationby-parts recurrence relations are used to reduce them to linear combinations of basis integrals. Non-trivial basis integrals have to be calculated by some other method, e.g., using Gegenbauer polynomial technique. Many of them are exp...