Reactionmechanisms for the synthesis of indenamines, indenols,and isoquinolinium salts through cobalt- and rhodium-catalysis wereinvestigated using density functional theory calculations. We foundthat the valence charge of transition metals dramatically influencesthe reaction pathways. Catalytic reactions invo...
lanthanoidstransition metalsThe powerful magnet materials based on rare earth (R) and magnetic 3dmetals (M=Fe,Co) exhibit a large affinity to absorb ... D Fruchart,S Miraglia - 《Journal of Applied Physics》 被引量: 52发表: 1991年 ChemInform Abstract: Contrasts in Structural and Bonding ...
Transition metalsOxidation statesPopulation analysisDFT calculationsPauling electroneutrality ruleThe differences and similarities between calculated atomic charge and formal oxidation state in transition metal complexes are discussed in the light of density functional theory calculations on a variety of four-...
Pilić B, Stoiljković D., Bakočević I., Jovanović S., Panić D., Korugić- Karasz Lj., „Charge percolation mechanism and simulation of Ziegler-Natta polymerization. Part III. Oxidation states of transition metals", J. Serb. Chem. Soc., 71(4)357-372(2006)...
Understanding the reactivity of layered transition-metal sulfides: a single electronic descriptor for structure and adsorption. J. Phys. Chem. Lett. 5, 3884–3889 (2014). Article CAS PubMed Google Scholar Song, X. et al. Improving poisoning resistance of electrocatalysts via alloying strategy ...
It is shown that the oxidation state formalism provides a framework for the classification of families of compounds related by ligand substitution or redox processes, and can neither be replaced by nor deduced from net atomic charges.关键词: Transition metals Oxidation states Population analysis DFT ...
Possible origin of coexistence of charge order with local tilt disorder In a strong covalent bond network system, tilt order of MO6 octahedra (M; Transition metals), produced by twin order or microscopic phase mixture, is propo... Shin-ichi,Shamoto - 《Physica C Superconductivity》 被引量: ...
At higher pressure, interesting phase transitions have been observed in these metals. In Yb, the metal-insulator transition occurs at 1.2 GPa38. Ca and Sr also exhibit semimetallic Figure 1 | Bulk and surface structure. (a) Crystal structure of fcc Ca, Sr and Yb, and that of the (001)...
The last type of amorphous structure occurs in chemically and geometrically ordered structures caused by the kinetics of transition of the glass to form crystalline solids with a similar structure. We have selected NaBO2 to illustrate such structural diversity. A sodium borate glass with that composit...
Transition from metallic to tunneling regimes in superconducting microconstrictions: Excess current, charge imbalance, and supercurrent conversion 来自 dx.doi.org 喜欢 0 阅读量: 327 作者:GE Blonder,M Tinkham,TM Klapwijk 摘要: We propose a simple theory for the I-V curves of normal-superconducting...