Эта публикация цитируется в 41 научных статьях (всего в 41 статьях)
Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?
Аннотация:
Hyperpolarizability of conjugated molecules with relatively long π-system (three and more double bonds in the π-bridge) and molecular aggregates (composed of the same molecules) can be predicted at the Density Functional Theory level with the 6-31G basis set to within 5–10% (compared to 6-31+G* results), while 6-31G* and especially MIDI! basis sets are much less accurate.
Образец цитирования:
K. Yu. Suponitsky, A. E. Masunov, M. Yu. Antipin, “Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?”, Mendeleev Commun., 19:6 (2009), 311–313
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc3209
https://www.mathnet.ru/rus/mendc/v19/i6/p311
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A. F. Smol'yakov, V. A. Karnoukhova, S. V. Osintseva, P. R. Petrova, A. V. Koval'skaya, I. P. Tsypysheva, “Crystal and Molecular Structures of Methylcytisine Nitro-Derivatives”, Pharm Chem J, 50:12 (2017), 826
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