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  • × Journal of the Brazilian Chemical Societ
  • × density functional theory
 全选  【符合条件的数据共：13条】

1 Theoretical studies on high energetic density polynitroimidazopyridines [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2013

作者:Ming Lu, Guozheng Zhao

关键词:density functional theory;polynitroimidazopyridines;...

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2 Density-functional calculations of molecular electron affinities [期刊论文]

来源：Journal of the Brazilian Chemical Society , 1999

作者:Yuji Takahata, Delano P. Chong

关键词:molecular electron affinities;density functional theory

使用许可:CC BY

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3 Ethylene Polymerization by 2-Methyl-8-(benzimidazol)quinolyliron(II) Pre‑Catalyst: a DFT Understanding its Chain Propagation and Transfer [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Wenhong Yang;Toshiaki Taniike;Minoru Terano;等

关键词:density functional theory;iron complex pre-catalyst;...

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4 Evaluation of reaction thermochemistry using DFT calculated molecular properties: application to trans-HONO (X¹A') à HO(X²P) + NO(X²P) [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2005

作者:Glauco F. Bauerfeldt, Graciela Arbilla, Edilson C. Da Silva

关键词:nitrous acid;thermochemical properties;...

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5 Experimental and Theoretical Studies of Volatile Corrosion Inhibitors Adsorption on Zinc Electrode [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2015

作者:Deiver A. Teixeira;Marco A. G. Valente Jr.;Assis V. Benedetti;等

关键词:volatile corrosion inhibitors;density functional theory;...

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6 Redox pathways of aliskiren based on experimental and computational approach and its voltammetric determination [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2013

作者:Deniz Pamuk;Abdulilah Ece;Esin Canel;等

关键词:aliskiren;density functional theory;...

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