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...

Infinitene was synthesized in a previous study 2021, and the molecule showed high strain energy. It not clear how affected aromatic character of molecule. To discuss this problem, properties dodecacene, [12]circulene, infinitene have been studied. The structures these compounds optimized at DFT/B3LYP/6-311G + (d,p) level theory, energy π orbitals has used to determine D’ index aromaticity. D′ f...

‎the narumi-katayama index was the first topological index defined‎ ‎by the product of some graph theoretical quantities‎. ‎let $g$ be a ‎simple graph with vertex set $v = {v_1,ldots‎, ‎v_n }$ and $d(v)$ be‎ ‎the degree of vertex $v$ in the graph $g$‎. ‎the narumi-katayama ‎index is defined as $nk(g) = prod_{vin v}d(v)$‎. ‎in this paper,‎ ‎the narumi-katayama index is generalized using a $n$-ve...

‎The Narumi-Katayama index was the first topological index defined‎ ‎by the product of some graph theoretical quantities‎. ‎Let $G$ be a ‎simple graph with vertex set $V = {v_1,ldots‎, ‎v_n }$ and $d(v)$ be‎ ‎the degree of vertex $v$ in the graph $G$‎. ‎The Narumi-Katayama ‎index is defined as $NK(G) = prod_{vin V}d(v)$‎. ‎In this paper,‎ ‎the Narumi-Katayama index is generalized using a $n$-ve...

On the basis of 102 assigned frequencies to in plane vibrations of pyrimidine, pyrimidine-2-d2, pyrimidine-2, 5-d2, pyrimidine-4,6-d2, pyrimidine-2,4,6-d3 and pyrimidine-d4, 35 valance force field constants including 14 principals and 21 interaction force constants are calculated. New assignments are suggested for n<su...

We propose a restructuring of U. S. Federal debt. All debt should be perpetual, paying coupons forever with no principal. The debt should be composed of the following: 1) Fixedvalue, floating-rate, electronically transferable debt. Such debt looks like a money-market fund, or reserves at the Fed, to an investor. 2) Nominal perpetuities. This debt pays a coupon of $1 per bond, forever. 3) Indexe...

This paper analyzes whether it might be desir~ble for a firm to hire an overoptimistic manager to commit to a certain R&D strategy. I consider a Cournot model with an ex-ante R&D stage where firms can invest in cost reduction before product market competition takes place. I show that firms want to hire overoptimistic managers and argue that a manager's type may serve as a substitute for strateg...