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  • × Indian Academy of Sciences
  • × Ab initio calculations
 全选  【符合条件的数据共：5条】

1 Quantum chemical study of mechanisms of dissociation and isomerization reactions in some molecules and radicals of astrophysical significance: Cyanides and related molecules [期刊论文]

来源：Pramana , 2006

作者:V P Gupta1, Archina Sharma

关键词:Ab initio calculations;carbonyl cyanide;...

使用许可:Unknown

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2 Variations in first principles calculated defect energies in GaAs and their effect on practical predictions [期刊论文]

来源：Bulletin of materials science , 2003

作者:D Balamurugan, K Nandi, Deepak

关键词:Ab initio calculations;semi-insulating GaAs;...

使用许可:Unknown

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3 Variations in first principles calculated defect energies in GaAs and their effect on practical predictions [期刊论文]

来源：Bulletin of Materials Science , 2003

作者:

关键词:Ab initio calculations;semi-insulating GaAs;...

使用许可:CC BY

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4 Ab initio study on the paths of oxygen abstraction of hydrogen trioxide (HO3) molecule in the HO3 + SO2 reaction [期刊论文]

来源：Journal of Chemical Sciences , 2013

作者:Moein Goodarzi3, Sattar Ebrahimi, R Bagherzadeh

关键词:Ab initio calculations;atmospheric chemistry;...

使用许可:Unknown

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5 Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer [期刊论文]

来源：Journal of Chemical Sciences , 2005

作者:Miquel Duran;Miquel Torrent-Sucarrat;Josep M Luis1;等

关键词:Ab initio calculations;density functional calculations;...

使用许可:Unknown

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