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Mikhail Kibalchenko

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Related publications (3)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts

Carlo Massobrio, Alfredo Pasquarello, Mikhail Kibalchenko

Isotropic chemical shifts and quadrupole coupling parameters of Se-77 and Ge-73 nuclei in GeSe2 and GeSe4 glasses are determined through density-functional NMR calculations on amorphous model structures generated by ab initio molecular dynamics. The compar ...

American Chemical Society2011

First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

Alfredo Pasquarello, Mikhail Kibalchenko

NMR parameters of Ge-73 and O-17 in vitreous GeO2 and quartz GeO2, including the isotropic shifts, the quadrupole coupling constants C-Q, and the electric-field-gradient asymmetry parameters., are determined through density functional calculations. Clear c ...

2010

Structural assignments of NMR chemical shifts in GexSe1-x glasses via first-principles calculations for GeSe2, Ge4Se9, and GeSe crystals

Carlo Massobrio, Alfredo Pasquarello, Mikhail Kibalchenko

Structural assignments are determined for Se-77 and Ge-73 chemical shifts through density-functional NMR calculations for GeSe2, Ge4Se9, and GeSe crystals. In particular, a very good agreement between calculated and measured Se-77 isotropic chemical shifts ...

2010