Zobrazeno 1 - 10
of 16
pro vyhledávání: '"T. Raaska"'
Publikováno v:
The Journal of Physical Chemistry. 97:4577-4581
High-energy conformers of formic acid anhydride were produced in low-temperature Ar matrices with the aid of UV irradiation. One previously unknown conformer, EE, was detected from the FTIR spectra of the irradiated matrices. Connected with the assig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9d15586188fe1c0aab64b66afbe3b05
https://doi.org/10.1021/j100120a004
https://doi.org/10.1021/j100120a004
Publikováno v:
Journal of Molecular Structure. 221:195-208
A procedure for calculation of torsional vibrational energy levels for oscillators and rotors around single bonds by the phase integral method is described. The procedure is easy to use and very informative. As input, only the potential funcition gov
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73a32a7585b0d024fc5c4046c6daadab
https://doi.org/10.1016/0022-2860(90)80403-7
https://doi.org/10.1016/0022-2860(90)80403-7
Publikováno v:
AIP Conference Proceedings.
Molecular mechanics and molecular dynamics simulations have been used to predict the mechanical properties of amorphous polystyrene. After constructing a model for amorphous, dense material, static structure deformation and stepwise loading constant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8afc191ce1fbb13fb371c71860b8597e
https://doi.org/10.1063/1.47681
https://doi.org/10.1063/1.47681
Publikováno v:
ChemInform. 21
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d233db986c1024627f47acd91fa6d557
https://doi.org/10.1002/chin.199049063
https://doi.org/10.1002/chin.199049063
Publikováno v:
ChemInform. 21
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95cec9952b4f32077d31f2452b4ae867
https://doi.org/10.1002/chin.199007077
https://doi.org/10.1002/chin.199007077
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 201:59-67
Ab initio calculations on monothioformic acid (HCOSH, TFA) were performed using the restricted Hartree-Fock formalism and 13 standard Gaussian basis sets in order to determine the basis-set dependence of the geometries, energy barriers and vibrationa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5922c2aa30efd8768ae328d4824bb4de
https://doi.org/10.1016/0166-1280(89)87062-9
https://doi.org/10.1016/0166-1280(89)87062-9
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 184:277-288
Geometries for both gauche and trans conformers of 1 -fluoropropane have been optimized using restricted Hartree-Fock formalism with 4-31G and 6-31G** Gaussian basis sets. The asymmetric torsional potential energy profile for rotation of the CH2F gro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a164dcbb50871505a131f26f15d1383b
https://doi.org/10.1016/0166-1280(89)85097-3
https://doi.org/10.1016/0166-1280(89)85097-3
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 200:93-101
Ab initio calculations on pyruvic acid have been carried out at the HF/4–31G, 6–31G∗∗ and MP2 4–31G levels. The geometries of the Tc, Tt, Ct and Cc conformations were fully optimized at these levels. At all levels of calculation, Tc was fou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c5644e8a575f31f5cd0c6e278db2497
https://doi.org/10.1016/0166-1280(89)85046-8
https://doi.org/10.1016/0166-1280(89)85046-8
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.