Zobrazeno 1 - 10
of 101
pro vyhledávání: '"V. E. van Doren"'
Publikováno v:
International Journal of Quantum Chemistry. 91:32-38
The Young's modulus of the a form of polyamide-6 has been calculated using the supermolecule model. The crystalline polymer was represented by a single-chain molecule, divided into a head, body, and tail part. The body ofthe model contains an even nu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ae957255028804eafef9156b3582cc4
https://doi.org/10.1002/qua.10481
https://doi.org/10.1002/qua.10481
Publikováno v:
Philosophical Magazine A. 82:2475-2481
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e025c95db6d8f28ab5dfcad47a5d84a1
https://doi.org/10.1080/01418610208240047
https://doi.org/10.1080/01418610208240047
Publikováno v:
International Journal of Quantum Chemistry. 87:303-310
In earlier works the supermolecule model has been applied to the calculation of the Young's modulus of crystalline polyethylene and polyamide-6. In the supermolecule model a crystalline polymer is represented as a single finite chain divided into a h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d3af924b8468b99d4765125bce89a5b
https://doi.org/10.1002/qua.10121
https://doi.org/10.1002/qua.10121
Publikováno v:
Physics and chemistry of liquids
A cage model is used to calculate the shear viscosity eta(s) and the thermal conductivity kappa for insulating monatomic liquids and for liquid alkali metals. Three empirical laws: (i) eta(s), proportional to (1/1rootT) for liquid alkalis; (ii) kappa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a56bfa83f1e66120060685d130fbfc8
https://doi.org/10.1080/0031910021000004874
https://doi.org/10.1080/0031910021000004874
Publikováno v:
Physics and Chemistry of Liquids. 40:143-157
n-alkane critical constants as determined experimentally for n ≤ 18 are first compared and contrasted with the predictions of various models. Qualitative accord is found, but only one quantitative prediction, that of Wertheim's model for the critic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5c96ecd0d50a76f57a156e5c3c56cd1
https://doi.org/10.1080/00319100208086657
https://doi.org/10.1080/00319100208086657
Publikováno v:
The journal of chemical physics
The geometrical structures of the crystalline polyethylene under several different external pressures up to 10 GPa are optimized by a pseudopotential plane wave density functional method. Both local density (LDA) and generalized gradient (GGA) approx
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3995035d9e53b13ad6240e86b09783e
https://doi.org/10.1063/1.1420404
https://doi.org/10.1063/1.1420404
Publikováno v:
Journal of molecular structure
Dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate is known for its color polymorphism in the solid state. For the yellow and light yellow form of this compound the geometry has been optimized using a supermolecule (SM) model. A cluster including the c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97c02d742cb7d39025abcfb338140480
https://doi.org/10.1016/s0166-1280(01)00375-x
https://doi.org/10.1016/s0166-1280(01)00375-x
Publikováno v:
Chemical physics letters
Hartree-Fock (HF) theory of the ground state of the Be atom is used to calculate first the exchange energy density e(x)(r) from the Dirac density matrix. Beyond r = 2a(0), with a(0) = h(2)/me(2), epsilon (x)(r) rapidly approaches the general asymptot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84b3a5116dd467908e01503db740a688
https://doi.org/10.1016/s0009-2614(01)00561-9
https://doi.org/10.1016/s0009-2614(01)00561-9
Publikováno v:
Spectrochimica acta: part A: molecular and biomolecular spectroscopy
The effect of pressure and temperature on the vibrational spectra of hydrogen bonded systems has been studied on amides, thioamides, carboxylic acids and urea. The compounds under investigation are indicative for the kind of hydrogen bonding changing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d42a3d35dae4b2028ab4767431beaa4
https://doi.org/10.1016/s1386-1425(00)00370-x
https://doi.org/10.1016/s1386-1425(00)00370-x
Publikováno v:
Solid state communications
The Young's moduli of the linear chain polymers, polyethylene and six polyfluoroethylenes, constrained to the planar conformation, are calculated by means of the local density approximation (LDA) using the Perdew–Zunger (PZ) correlation potential a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4345a62939896aaa6a9dbf04650b8b8
https://doi.org/10.1016/s0038-1098(00)00313-6
https://doi.org/10.1016/s0038-1098(00)00313-6