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The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyper...
A theoretical study of Al1-xGaxN, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of th...
2004Vol.41No.1pp.119-122DOI: ab initio Study of Electronic Structure and Magnetic Properties of a Novel Two-Dimensional Copper(II)-Radical Complex [Cu(NTTmPy)2(N3)2]n YAO Kai-Lun,...
We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We ...
Abinitio calculations using the local density approximation and pseudo potentials were made on forsterite from 0 to 700 kbar. Our calculations are generally consistent with almost all the experimental...

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