Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Yu. A. Fedina"'
Publikováno v:
Journal of Physics: Conference Series. 2052:012046
A conformational analysis has been conducted, structures that make a significant contribution to properties are selected, and the partial thermodynamic functions of ibuprofen conformers are calculated. The temperature dependences of molar fractions a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f24e84791ebcb40937463e11c2170814
https://doi.org/10.1088/1742-6596/2052/1/012046
https://doi.org/10.1088/1742-6596/2052/1/012046
Publikováno v:
Journal of Physics: Conference Series. 2052:012004
The efficiency of the algorithm for the numerical solution of the Schrödinger torsion equation in the basis of Mathieu functions has been considered. The computational stability of the proposed algorithm is shown. The energies of torsion transitions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::563d893d20997d15bd755adb06ef670b
https://doi.org/10.1088/1742-6596/2052/1/012004
https://doi.org/10.1088/1742-6596/2052/1/012004
Publikováno v:
Russian Journal of Physical Chemistry A. 90:411-416
The possibilities of the theoretical graph approach to the construction and interpretation of additive schemes for calculation and prediction are discussed. Working formulas are derived for calculating the thermodynamic properties of alkanes and thei
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::540b4ceae5f27f884dd0acf2100c7df9
https://doi.org/10.1134/s0036024416020345
https://doi.org/10.1134/s0036024416020345
Publikováno v:
Journal of Physics: Conference Series. 1658:012003
The procedure of the numerical solution of the Schrödinger torsion equation in matrix form in the planar wave basis set was considered. The concept of the largest level number that has reached the variation limit for a given number of basis function
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0feb20b3bc66b9ac47bdd45e340e48ac
https://doi.org/10.1088/1742-6596/1658/1/012003
https://doi.org/10.1088/1742-6596/1658/1/012003
Publikováno v:
Journal of Physics: Conference Series. 1352:012058
The calculation of the total electron energy Etotal and the enthalpy of formation Δ f H 298 0 of the compounds GeO2, C2H6, NH2CHO, C6H6, C5H5N and C6H4O2 has been performed using methods B1LYP, B1PW91, B3LYP, BHandH, BHandHLYP, BLYP, BP, CAMY-B3LYP,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ef779a18ca1d5055c8d0c14d3c3eb51
https://doi.org/10.1088/1742-6596/1352/1/012058
https://doi.org/10.1088/1742-6596/1352/1/012058
Publikováno v:
Journal of Physics: Conference Series; 2019, Vol. 1352 Issue 1, p1-1, 1p