Zobrazeno 1 - 10 of 12 pro vyhledávání: '"Shahul H. Nilar"'
3
Electronic structure calculations of doped organic materials for electroluminescent devices
Autor: M. W. C. Dharma-wardana, Shahul H. Nilar
Publikováno v: Journal of Applied Physics. 82:514-521
Recent very promising fabrication advances in organic light emitting diodes have brought out the need for a microscopic understanding of the interaction of light emitters, hole blockers, hole transporters, dopants, and their electroluminescence. We r
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b13a96bbda8516e1f7e276c408f46614
https://doi.org/10.1063/1.365609
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4
An exploration of a continuum method for the solvation of biomolecules that includes solute polarisation
Autor: Shahul H. Nilar
Publikováno v: Journal of Molecular Structure: THEOCHEM. 363:97-107
A method based on the continuum solvation model of Miertus and Tomasi (S. Miertus and J. Tomasi, Chem., Phys., 65 (1982) 239), which can be used to calculate the free energy change in transferring a molecule from the gas phase to a solvent, is presen
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::68d584910360471cc054b371627c8465
https://doi.org/10.1016/0166-1280(95)04424-8
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7
Pump-probe studies of the effects of permanent dipoles in one- and two-colour molecular excitations
Autor: Ajit J. Thakkar, A.E. Kondo, Shahul H. Nilar, William J. Meath
Publikováno v: Chemical Physics. 186:375-394
The effects of a non-zero difference, d , between the permanent dipole moments, μ jj , of two electronic molecular states involved in a single- or multi-photon transition, on the temporal evolution and the spectral behaviour of the states can be sub
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d3619ad6749c30ee5fa3eefb9ea3ce33
https://doi.org/10.1016/0301-0104(94)00151-0
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8
Electronic energies, dipole moment matrix elements, and static polarizabilities and hyperpolarizabilities for some diphenyl molecules
Autor: William J. Meath, Anne E. Kondo, Ajit J. Thakkar, Shahul H. Nilar
Publikováno v: Canadian Journal of Chemistry. 71:1663-1671
The "giant dipole" molecules, NR1R2—C6H4—(C≡C)n—C6H4—NO2n = 0, 1, 2, are studied theoretically for three sets of substituents: R1 = R2 = H, R1 = H, R2 = CH3, and R1 = R2 = CH3. For each of these nine molecules, the energies, and permanent a
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::391da4dd3ffa347f9ba2068c9c21b135
https://doi.org/10.1139/v93-207
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9
Applications of the simulated annealing method to intermolecular interactions
Autor: Shahul H. Nilar
Publikováno v: Journal of Computational Chemistry. 12:1008-1013
The Simulated Annealing method using a quantum mechanical potential energy surface is used to study the interactions of molecules and the formation of clusters. The results obtained for a range of systems are in good agreement with other theoretical
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d30e23c5b9ac20a615b1bfc7addd570f
https://doi.org/10.1002/jcc.540120813
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10
An approximate treatment of Kα X-ray emission chemical shifts in sulfur-containing molecules and ions
Autor: Rolf Manne, Shahul H. Nilar, Michael C. Zerner
Publikováno v: Chemical Physics Letters. 168:260-264
Sulfur Kα1,2 X-ray transitions are calculated for a series of systems using the equivalent-cores approximation in which sulfur with a core hole is replaced by a Cl+ ion. Charge densities on such chlorine atoms are evaluated using the INDO method and
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::787ead61b7503067425a6c4bd48935d1
https://doi.org/10.1016/0009-2614(90)85607-e
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