• 已选条件：
  • × SciELO
  • × DFT calculations
 全选  【符合条件的数据共：14条】

1 Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Breno Almeida Soares;Caio Lima Firme;Maria Aparecida Medeiros Maciel;等

关键词:Croton cajucara;trans-dehydrocrotonin;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

2 Efficient synthesis of novel pyranoquinoline derivatives from simple acetanilide derivatives: experimental and theoretical study of their physicochemical properties using DFT calculations [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Zohreh Mirjafary;Hamid Saidian;Morteza Sahandi;等

关键词:quinoline;pyranoquinoline;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

3 Can Green Dimethyl Carbonate Synthesis be More Effective? A Catalyst Recycling Study Benefiting from Experimental Kinetics and DFT Modeling [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Stéphane Chambrey;Mahboubeh Poor Kalhor;Henry Chermette;等

关键词:carbon dioxide;dimethyl carbonate;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

4 DFT-GIAO calculation of properties of 19F NMR and stability study of environmentally relevant perfluoroalkylsulfonamides (PFASAmide) [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2011

作者:Rafael Mejía-urueta, Kleyber Mestre-quintero, Ricardo Vivas-reyes

关键词:perfluorinated organic compounds;DFT calculations;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：1 下载：0  ]    

5 Unsynchronized resonance of covalent bonds in the superconducting state [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2012

作者:Marconi B. S. Costa, Cristiano C. Bastos, Antonio C. Pavão

关键词:RVB theory;superconductivity;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：1 下载：1  ]    

6 A theoretical study of the tautomerism and vibrational spectra of 4,5-diamine-2,6-dimercaptopyrimidine [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2008

作者:R. A. Timm;J. A. Bonacin;A. L. B. Formiga;等

关键词:mercaptopyrimidines;DFT calculations;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]