ChemInform Abstract: Pressure‐Induced Phase Transition of SnH4: A New Layered Structure.

A new phase of SnH₄ with C2/m symmetry is predicted by first‐principle calculations using the Vienne ab initio simulation package (VSAP code) at pressures <400 GPa.     

ChemInform Abstract: Novel Structures and Superconductivities of Calcium—Lithium Alloys at High Pressures: A First‐Principles Study.

The crystal structures of Ca—Li alloys are investigated in the pressure range 0—200 GPa using a structure search method based on particle‐swarm optimization algorithms in combination with DFT calculations.     

ChemInform Abstract: Theoretical Investigations of Novel Zinc Oxide Polytypes and In‐Depth Study of Their Electronic Properties.

Possible stable polytypes of ZnO are predicted using simulated annealing and threshold runs with an empirical potential followed by local minimization on ab initio level.     

ChemInform Abstract: Two‐Dimensional Phosphorus Porous Polymorphs with Tunable Band Gaps.

Topological modeling and first‐principles calculations reveal 21 new 2D phosphorus allotropes with porous structure which can be obtained by topologically assembling of selected P monomers, dimers, trimers, tetramers, and hexamers.     

ChemInform Abstract: RuSi: Metal-Semiconductor Transition by Change of Structure.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Electronic Band Structure Study of the Transport Properties of the Intermetallic Compounds ZrRuP and ZrRuSi.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Crystal Structures and Properties of Nitrogen Oxides under High Pressure.

First‐principles calculations (USPEX and CASTEP code) using plane‐wave pseudopotentials under the generalized gradient approximation functional of Perdew—Burke—Ernzerhof are performed to investigate the structural, electronic, and elastic properties of N₂O₄ and N₂O₅.     

ChemInform Abstract: Interplay of Orbital and Relativistic Effects in Bismuth Oxyhalides: BiOF,BiOCl, BiOBr,and BiOI.

Study by using hybrid DFT with explicit treatment of spin—orbit coupling effects and dispersion interactions.     

ChemInform Abstract: A Method for Studying the Grown-In Defect Density Spectra in Czochralski Silicon Wafers.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Growth Characteristics of CVD β-Silicon Carbide.

β-SiC films on graphite substrates are grown by low pressure CVD from MeSiCl₃ vapor in flowing H₂ and the microstructure of the resulting deposits is investigated by XRD, SEM, and TEM.     

ChemInform Abstract: Ab initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability.

Structural, elastic, and electronic properties of UO₃ polymorphs, as well as their relative thermodynamic stability are investigated by ab initio DFT calculations.     

ChemInform Abstract: X-Ray Study on Holmium Iodide.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Bulk and Surface Electronic Structure of the Layered Sub‐Nitrides Ca2N and Sr2N.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Growth of Cubic SiC Films Using 1,3-Disilabutane.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Theoretical and Experimental Investigations on the Protonation of Substituted closo-Hexaborates — [B6H5HfacF]- and [B6H5HfacCH3]-.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: First-Principles Calculation of Electronic,Optical, and Structural Properties of α-Al2O3

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Predicted Lithium—Boron Compounds under High Pressure.

The existence of Li₃B₂, Li₂B, Li₄B, and Li₆B that might be experimentally synthesizable over a wide range of pressures is predicted by an unbiased structure search method based on particle‐swarm optimization algorithms in combination with DFT calculations.     

ChemInform Abstract: The Crystal Structures of the Low-Temperature Modifications of Deuterium Iodide - a Neutron Study.

Solid DI, obtained by reacting D₂O, red P, and I2, is investigated by neutron powder diffraction.