Iliya V. Getmanskii
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View article: Quantum chemical modeling of supertetrahedral crystal structures containing C<sub>4</sub> and X<sub>4</sub> (X = B, Al, Ga) tetrahedra
Quantum chemical modeling of supertetrahedral crystal structures containing C<sub>4</sub> and X<sub>4</sub> (X = B, Al, Ga) tetrahedra Open
Using quantum chemical calculations performed within the framework of electron density functional theory, the structural, mechanical, thermal, electrical and optical properties of three new mixed-type supertetrahedral structures based on t…
View article: Molecular dynamics study of a new metastable allotropic crystalline form of gallium—supertetrahedral gallium
Molecular dynamics study of a new metastable allotropic crystalline form of gallium—supertetrahedral gallium Open
A new metastable crystalline form of gallium has been computationally designed using density functional calculations with imposing periodic boundary conditions. The geometric and electronic structures of the predicted new allotrope were ca…
View article: From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations
From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations Open
With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two‐ and three‐dimensional boron systems designed on the basis of graphane and diamond lattices i…
View article: From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations
From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations Open
With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two‐ and three‐dimensional boron systems designed on the basis of graphane and diamond lattices i…