Zobrazeno 1 - 10
of 63
pro vyhledávání: '"P.J. Grout"'
In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the Universit
On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide
Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3db3a4c261624a46aac62785fa79c4a0
https://doi.org/10.1016/s0065-3276(08)60408-6
https://doi.org/10.1016/s0065-3276(08)60408-6
Autor:
J.W. Leech, P.J. Grout
Publikováno v:
Molecular Physics. 45:51-64
The lattice dynamics of CS2, assuming it to behave as a molecular crystal, is reexamined in the light of (a) accurate new lattice parameter values and (b) a recent molecular dynamics model for the liquid. Quadrupole interactions of the magnitude indi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6259ce334f91b90b5d8dd19404d56fe
https://doi.org/10.1080/00268978200100041
https://doi.org/10.1080/00268978200100041
Publikováno v:
Surface Science. 133:89-100
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5bc67e46a344178e467c8b867297f240
https://doi.org/10.1016/0039-6028(83)90485-5
https://doi.org/10.1016/0039-6028(83)90485-5
Autor:
P.J. Grout, B.J. Stenhouse
Publikováno v:
Journal of Non-Crystalline Solids. 27:247-256
A model structure of amorphous carbon is investigated incorporating layered domains connected by means of a random network, the relative proportions of the two regions being a variable of the model. It is shown that for a certain relative proportion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e9956e3960fb0b1f41c606dc196faaa6
https://doi.org/10.1016/0022-3093(78)90127-8
https://doi.org/10.1016/0022-3093(78)90127-8
Publikováno v:
Chemical Physics Letters. 21:9-14
Raman and far-infrared spectra of polycrytalline CS 2 samples at 79 and 18°K are reported, with assignments of molecular and lattice modes. Observed frequencies are compared with those from lattice dynamics calculations based on atom-atom interactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2ebbc6d47b50478c0dda578ef9f80a2
https://doi.org/10.1016/0009-2614(73)80002-8
https://doi.org/10.1016/0009-2614(73)80002-8
Publikováno v:
Molecular Physics. 30:1615-1617
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c20af61a4f34fb23338a96a70daee44
https://doi.org/10.1080/00268977500103131
https://doi.org/10.1080/00268977500103131
Publikováno v:
Solid State Communications. 37:ii
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53a99271be85fa30c2955b09d44da888
https://doi.org/10.1016/0038-1098(81)90556-1
https://doi.org/10.1016/0038-1098(81)90556-1
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