The structure of crystalline and amorphous materials in the sodium (Na) super-ionic conductor system Na1+xAlxGe2?x(PO4)3 with x = 0, 0.4, 0.8 was investigated by combining (i) neutron x-ray powder diffraction pair-distribution function analysis (ii) 27Al 31P magic angle spinning (MAS) 31P/23Na double-resonance nuclear magnetic resonance (NMR) spectroscopy. A Rietveld patterns shows that 0 0.4 c...

we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++‏‏g** level ...

molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (ihb) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (npbd) (n = 2, 3, or 4) have been investigated by means of density functional theory (dft) calculations. energy differences for all possible npbd cis-enol forms of isomers with respect to the most stable form of the corresponding isomer have been...

High-entropy effect is a novel design strategy to optimize properties and explore materials. In this work, (La1/5Nd1/5Sm1/5Ho1/5Y1/5)NbO4 (5RNO) high-entropy microwave dielectric ceramics were successfully prepared in the sintering temperature (S.T.) range of 1210–1290 ℃ via solid-phase reaction route, medium-entropy (La1/3<...

the conformational behaviors of 2,3-bis(methylthio)-1,4-dioxane (1), 2,3-bis(methylthio)-1,4-dithiane (2) and 2,3-bis(methylthio)-1,4-diselenane (3) have been analyzed by means ofhybrid-density functional theory (b3lyp/def2-tzvpp) based method and nbo interpretation.b3lyp/def2-tzvpp results showed that the axial conformations of compounds 1-3 are morestable than their equatorial conformations. ...

Structural modules used for assembling molecular semiconductors have typically been chosen to give desirable optical and electronic properties. Growing evidence shows that chemical functionalities should be considered for controlling molecular shape, which is important for function because of its influence on polymer secondary structure, lattice arrangements in crystals, and crystallization ten...

Vibrational analysis of the 2,6-bis(p-methyl benzylidene cyclohexanone) [PMBC] compound was carried out by using NIR FT-Raman and FT-IR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of PMBC have been investigated with the help of B3LYP/6-31 G(d) density functional theory method. The optimized geometry clearly demonstrates cyclo...

The Acamprosate is a significant drug for alcohol abuse therapy, which may be an effective treatment for tinnitus, too. The Acamprosate has two possible tautomers, Keto and Enol tautomers. Each of the tautomers involves two important conformers. In this work, employing density functional theory (DFT) and handling the solvent effects with the PCM model, the structural parameters, energetic behav...

Lead-free piezoelectric one-dimensional (1D) nanostructures have exhibited great potential in building biocompatible micro/nano-energy harvesters and self-powered smart sensors. However, their low coefficient still remains as the biggest obstacle for practical applications. In this work, an ultrahigh with calibrated d 33 from 400 pm V -1 to 814 is achieved Li-doped (K,Na)NbO 3 (KNLN) lead-free ...