Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Julianna A. Altmann"'
Autor:
Nicholas C. Handy, Julianna A. Altmann
Publikováno v:
Physical Chemistry Chemical Physics. 1:5529-5536
The performance of the exchange-correlation density functional HCTH has been assessed using a benchmark of sulfur-containing molecules. Optimised structural parameters, harmonic frequencies and atomisation energies are presented and compared with cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9772e3155e369acc1b9618d44a46c72
https://doi.org/10.1039/a907704i
https://doi.org/10.1039/a907704i
Publikováno v:
Molecular Physics. 92:339-352
The performance is examined of the B3P86 hybrid exchange-correlation function for a set of 21 sulphur-containing molecules. Optimized geometries, harmonic frequencies and mean molecular polarizabilities are presented, and compared with calculations t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9761f0587d7f5e1c7b3d62a94ee9fde
https://doi.org/10.1080/002689797170077
https://doi.org/10.1080/002689797170077
Publikováno v:
International Journal of Quantum Chemistry. 57:533-542
The performance of numerical basis sets in relation to Gaussian basis sets is examined, by studying 20 small sulfur-containing molecules. The results of geometry optimization calculations are reported for each molecule using both density functional a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51f0938dc2559f63a4a3b44b78484feb
https://doi.org/10.1002/(sici)1097-461x(1996)57:4<533::aid-qua1>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)57:4<533::aid-qua1>3.0.co
Publikováno v:
Journal of Biomolecular Structure and Dynamics. 13:181-199
A molecular dynamics study was undertaken to determine the conformational basis for the differing activities of the insect neuropeptide hormones calliFMRFamide 3 (SPSQDFMRF-NH2), calliFMRFamide 5 (APGQDFMRF-NH2) and their corresponding free-acid anal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c94e69c328dccf0bc33ae87278eb9c21
https://doi.org/10.1080/07391102.1995.10508833
https://doi.org/10.1080/07391102.1995.10508833
Publikováno v:
Journal of the American Chemical Society. 97:5217-5222
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f08b6fc48b4c8ae479e5373a36b35bb1
https://doi.org/10.1021/ja00851a032
https://doi.org/10.1021/ja00851a032
Publikováno v:
Journal of the American Chemical Society. 98:1450-1454
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38e55d2b0d5ec7ab6302563ce721c2a8
https://doi.org/10.1021/ja00422a028
https://doi.org/10.1021/ja00422a028
Publikováno v:
Chemical Physics Letters. 58:54-57
The effect of both the chlorophyll concentration and the chlorophyll-trap ratio on the trapping rate has been investigated by means of computer simulated energy migration on a two-dimensional random lattice. The rate equation for trapping was found t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4fc02f774fefd52c24f0c4a414f552e
https://doi.org/10.1016/0009-2614(78)80315-7
https://doi.org/10.1016/0009-2614(78)80315-7
Autor:
Henry Rzepa, Julianna A. Altmann
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 149:33-38
An ab initio study including correlation corrections upto an MP3 or CISD level indicates that carbonyl imines are significantly higher in energy than the isomeric nitrones or oxaziridines, but that N —CN substitution reduces the energy difference s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5faf17da74c135d2aeeef40a51260574
https://doi.org/10.1016/0166-1280(87)80043-x
https://doi.org/10.1016/0166-1280(87)80043-x
Publikováno v:
Journal of the American Chemical Society. 96:3141-3146
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed33a3e793e74008078e6516ac386441
https://doi.org/10.1021/ja00817a021
https://doi.org/10.1021/ja00817a021
Publikováno v:
The Journal of Chemical Physics. 66:298-302
As the first part of a systematic theoretical study of oxacarbene rearrangement, ab initio SCF MO calculations employing a split valence shell basis set have been carried out for the model conversion of formaldehyde to the corresponding oxacarbene. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fe44352058e6741a126be53314f67d0
https://doi.org/10.1063/1.433623
https://doi.org/10.1063/1.433623