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Ab initio density functional calculations on copper-O2 bonding

✍ Scribed by N. Fukushima; H. Masuda; H. Einaga


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
62 KB
Volume
59
Category
Article
ISSN
0162-0134

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Ab initio calculations on halogen-bonded
✍ Yun-Xiang Lu; Jian-Wei Zou; Ji-Cai Fan; Wen-Na Zhao; Yong-Jun Jiang; Qing-Sen Yu πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 163 KB

## Abstract A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both __ab initio__ and density functional methods. Full geometry optimizations are performed at the Moller–Plesset secon