ChemInform Abstract: Explaining Stability of Transition Metal Carbides — and Why TcC Does Not Exist.

The formation of transition metal (M) carbides M_xC_y and trends of their stability are systematically investigated using the USPEX code within the DFT.     

Energy Decomposition Analysis of Metal—Metal Bonding in [M2X8]2‐ (X: Cl,Br) Complexes of 5f (U,Np, Pu), 5d (W,Re, Os), and 4d (Mo,Tc, Ru) Elements.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

ChemInform Abstract: Chemical Bonding in the Ternary Transition Metal Bismuthides Ti4MBi2 with M: Cr,Mn, Fe,Co, and Ni

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: Contrasts in Structural and Bonding Representations among Polar Intermetallic Compounds. Strongly Differentiated Hamilton Populations for Three Related Condensed Cluster Halides of the Rare-Earth Elements.

The crystal and electronic structures of three related Ln₃MX₃ (Ln: lanthanoid; M: transition metal; X: Cl, I) phases, Pr₃RuI₃ (space group P2₁/m), Gd₃MnI₃ (P2₁/m), and Pr₃RuCl₃ (Pnma) containing extended mixed-metal chains are compared and contrasted using LMTO-ASA calculations with local spin density approximation and crystal orbital Hamilton population analyses.     

ChemInform Abstract: First‐Principles Screening of Complex Transition Metal Hydrides for High Temperature Applications.

Semi‐automated thermodynamic and phase diagram calculations based on DFT and grand canonical linear programming (GCLP) methods are used to screen 102 ternary and quaternary complex transition metal hydrides (CTMHs) and 26 ternary saline hydrides in a library of over 260 metals, intermetallics, binary, and higher hydrides to identify materials that release H₂ at higher temperatures than the associated binary hydrides and at elevated temperatures (T < 1000 K, 1 bar H₂ overpressure).     

ChemInform Abstract: The Valence States of Copernicium and Flerovium.

Two‐component ZORA (Zeroth Order Regular Approximation to the Dirac equation) DFT calculations are used to analyze the valence states of Cn and Fl.     

Exploring the Actinide—Actinide Bond: Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

ChemInform Abstract: Carbon Cluster Structures and Stabilities Predicted from Solid-State Potentials.

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.     

Quantum Chemical Calculations of Reduction Potentials of AnO2+2/AnO+2 (An: U,Np, Pu,Am) and Fe3+/Fe2+ Couples.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

ChemInform Abstract: First‐Principles Prediction on the High‐Pressure Structures of Transition Metal Diborides (TMB2, TM: Sc,Ti, Y,Zr).

Two novel high‐pressure structures are predicted for the title compounds: a monoclinic structure (space group C2/m, Z = 4) for ScB₂ and YB₂ stable above 208 and 163 GPa, resp., and a tetragonal α‐ThSi₂ type structure (I4₁/amd, Z = 4) for TiB₂ which is stable above 215 GPa.     

ChemInform Abstract: Predictions of the Pt8Ti Phase in Unexpected Systems.

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.