Zobrazeno 1 - 10
of 284
pro vyhledávání: '"K. Jug"'
Publikováno v:
Molecular Physics. 99:1039-1051
Density functional calculations of the electric field gradient tensor at the nitrogen nucleus in 13 test molecules, containing 14 nitrogen sites, have been performed using the linear combination of Gaussian-type orbital Kohn-Sham density functional t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6b8fcf1c3ba41bf2c287e84d23de7dd
https://doi.org/10.1080/00268970110042820
https://doi.org/10.1080/00268970110042820
Publikováno v:
Chemical Physics Letters. 222:58-64
The concept of the relaxed Fukui function indices at ‘atoms in molecules’ resolution is introduced for a general partition of a molecular system into closed subsystems and the corresponding combination formulae are derived. It is shown that for s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c2cd3532f0e77b7b6aba6e0d8c21c0e1
https://doi.org/10.1016/0009-2614(94)00319-x
https://doi.org/10.1016/0009-2614(94)00319-x
Publikováno v:
Results in Physics, Vol 12, Iss , Pp 1230-1237 (2019)
Photocatalytic degradation of aqueous solution of methylene blue dye under UV light illumination was studied by using manganese doped ZnO (Zn1-xMnxO, where x=0.00,x=0.02andx=0.05) nanoparticles as a photocatalyst. The nanophotocatalysts were synthesi
Externí odkaz:
https://doaj.org/article/793aa9fab402437c9328b3dcfeea4fc2
Publikováno v:
Cluster Models for Surface and Bulk Phenomena ISBN: 9781468460230
The semiempirical MO method SENDO1 is developed for the treatment of extended systems. The Large Unit Cell (LUC) approach is incorporated to achieve feasibility of calculations in real space. We present the resulting formulas and discuss convergence
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5084a53d8216ae91abb3052bb5f392ba
https://doi.org/10.1007/978-1-4684-6021-6_51
https://doi.org/10.1007/978-1-4684-6021-6_51
Autor:
M. S. Gopinathan, K. Jug
Publikováno v:
The Concept of the Chemical Bond ISBN: 9783112611746
The Concept of the Chemical Bond ISBN: 9783642647734
The Concept of the Chemical Bond
The Concept of the Chemical Bond ISBN: 9783642647734
The Concept of the Chemical Bond
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6d217745626a6020241a50f03243388
https://doi.org/10.1515/9783112611746-004
https://doi.org/10.1515/9783112611746-004
Autor:
K. Jug, M. C. Zerner
Publikováno v:
International Journal of Quantum Chemistry. 58:121-121
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4dda497863789406244a006e3e6373a5
https://doi.org/10.1002/qua.560580202
https://doi.org/10.1002/qua.560580202
Publikováno v:
Zeitschrift f�r Physik D Atoms, Molecules and Clusters. 13:301-306
The relative stabilities of eight-atom Si clusters were calculated with the semiempirical MO method SINDO1. With the aid of the group theoretical concept of kernels and epikernels, stationary points ofD2d, C2v andCs symmetry on the potential energy s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b50b21ce41912936455745e1f4922922
https://doi.org/10.1007/bf01398897
https://doi.org/10.1007/bf01398897
Autor:
K. Jug, H. Labhart
Publikováno v:
Theoretica Chimica Acta. 24:283-289
Der Kontinuumseinflus auf die Polarisierbarkeit langgestreckter Molekule wird anhand einer Modellrechnung an einem eindimensionalen Potentialtopf endlicher Tiefe abgeschatzt. Er last sich unterteilen in einen direkten, durch Ubergangsmomente aus disk
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e623a35c498aba7f9c8404c3d8a9b9c
https://doi.org/10.1007/bf01007546
https://doi.org/10.1007/bf01007546
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