Geodesic
Calculation phthalocyaninatozinc on the high-efficiency computer complex
Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 3 (2011), pp. 13-21

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Using density functional method (DFT), we calculated molecular structures and physical properties of phthalocyaninat and its derivatives with Zn as a central atom. Dependence of potential of ionization on molecular structure is revealed. All calculations were executed on the highly productive computer complex of the Applied Mathematics and Control Processes Faculty of St. Petersburg State University with the use of a computer program GAUSSIAN 03.
Keywords: quantum chemistry, B3LYP, parallel computing, phthalocyaninatozinc, potential of ionization. 
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     author = {M. E. Bedrina and N. V. Egorov and D. Yu. Kuranov and S. G. Semenov},
     title = {Calculation phthalocyaninatozinc on the high-efficiency computer complex},
     journal = {Vestnik Sankt-Peterburgskogo universiteta. Prikladna\^a matematika, informatika, processy upravleni\^a},
     pages = {13--21},
     publisher = {mathdoc},
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     year = {2011},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VSPUI_2011_3_a1/}
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M. E. Bedrina; N. V. Egorov; D. Yu. Kuranov; S. G. Semenov. Calculation phthalocyaninatozinc on the high-efficiency computer complex. Vestnik Sankt-Peterburgskogo universiteta. Prikladnaâ matematika, informatika, processy upravleniâ, no. 3 (2011), pp. 13-21. http://geodesic.mathdoc.fr/item/VSPUI_2011_3_a1/