© 2015 Springer Science+Business Media New York. Quantum chemical calculations revealed that the complexation between proline-containing collagen fragments and calcium ions involves a preferential interaction between ...

© 2019 Khanif Sharifzyanovich Mullakhmetov et al., published by Sciendo. In the present-day education environment, requiring managerial flexibility in assessing ongoing changes, innovation becomes a prerequisite for effective ...

It has been shown that the using of the gauge-invariant atomic orbitals together with Gaussian expansion of orbitals allows one to obtain satisfactory results for the proton magnetic shielding constants without an average ...

Electronic and spatial structure of some H-bonded complexes ((HCOOH)(n) (n = 1-4), formic, acrylic acids and their complexes with water and dimethylsulfoxide) were studied by ab initio methods using MP2/RHF//6-31G*, ...

On the basis of an improved method of molecular mechanics the spatial structures of molecular clusters modelling the solvate shell of methane in acetone and benzene, 2,9,10-trimethyl-1,3-dithia-5,6-benzocycloheptene in ...

Ab initio quantum-chemical calculations transmit satisfactorily the conformational and electronic properties of cyclic esters of sulfurous acid, whereas calculations in the CNDO/2 approximation gives a satisfactory description ...

1. Calculations of the magnetic shielding constants of the protons in the O=PMe3 and S=PMe3 molecules have been carried out. 2. The decisive contribution to the shielding of a proton is made by the C-H bond itself, and it ...

Diagrams of isoshielding lines in the vicinity of lone pairs of nitrogen and phosphorus atoms, as well as a C-N bond, have been calculated. The magnetic shielding constants of the protons were calculated by the gauge-invariant ...

According to the results of quantum-chemical calculations, the conformation of 5-phenyl-1,3-dioxane changes upon complex formation with tricarbonylchromium. The most favorable conformation in the complex is chair with the ...

© 2016 Elsevier B.V.Aquathermolysis is often proposed as a method to reduce the viscosity of heavy oils. In the present work we have investigated the aquathermolysis reaction of cyclohexyl phenyl sulfide in water medium ...