A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010). Article ADS CAS PubMed Google Scholar Frisch, M. J. et al. Gaussian 16 rev. B.01 (Gaussian Inc., Wallingford, CT, ...
Because of the "indenyl effect", transition-metal indenyl complexes usually show enhanced reactivity in substitution and related reactions. This review provides an overview on the use and impact of indenyl phosphines in organometallic chemistry and transition-metal-catalysed reactions in the recent two ...
In prebiotic evolution, self-replicating molecules are believed to have evolved into complex living systems by expanding their information and functions open-endedly. Theoretically, such evolutionary complexification could occur through successive appear
Traditional primary explosives mostly contain toxic elements such as acid-rich mercury, lead azide, and lead benzoate [1]. This inherent shortcoming can cause it to produce pollutants harmful to organisms or the environment [2,3]. Therefore, they are restricted in military and civilian applications...
A comparative study on the thermal stability, textural, and structural properties of mesostructured γ-Al2O3 granules in the presence of La, Sn, and B addi... Mesoporous γ-alumina is widely used as catalyst support in various catalytic reactions of industrial interest. However, due to the in...
摘要: Examines the electronic effects and bon network causing out-of-center distortion in octahedral transition metal oxide fluoride anions. Cause of metal ion to distort toward oxide ligand; Detection on the types of distortion; Assessment of ionic charges on chemical elements....
Although in recent decades, numerous advanced ex- and in situ technologies as well as theory calculation have been employed to get an insight of the roles of Ni and Fe elements in determining the OER activity of NiFe-LDHs electrocatalysts, it still remains a matter of controversy as to the ...
The mechanism behind such improvement of the magnetic properties of the TMO-NP would be the promotion of P magnetic couplings, with a clear advantage over doping with nonmagnetic elements such as Zn: the total moment would be contributed to a large extent by the dopant. Moreover, there ...
properties of the metal, including its coordination number and the coordination geometry. Secondary metals can be any metal ion from the Periodic Table (e.g., transition metal ions). Particular examples are provided by the alkal metals, the alkaline earth metals, the elements in the first, ...
Challenging thermodynamics: combining immiscible elements in a single-phase nano-ceramic ArticleOpen access07 February 2024 Introduction Carbides are an important class of materials with broad applications in electronics, ceramics, and energy conversion, due to their extreme hardness, high thermal stability...