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Gas phase structural stability of neutral and zwitterionic forms of alanine in presence of (H2O)n=1–7 clusters: A density functional theory study

✍ Scribed by Animesh K. Ojha; Nidhi Vyas; Satya P. Dubey


Book ID
119221143
Publisher
Elsevier
Year
2012
Tongue
English
Weight
814 KB
Volume
1002
Category
Article
ISSN
2210-271X

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Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located