Electronic binding of sulfur sites into Al2O3-ZrO2 supports for NiMoS configuration and their application for hydrodesulfurization. Catal. Today 2017, 282, 230-239. [CrossRef]
Here we investigate the contribution toward this value due to geometric deformation of MoS2 in the presence of water. Turns out this contribution adds a negative contribution. Starting from a given LAMMPS MD configuration of the combined MoS2/water system, we remove the water in the supercell, ...
Aluminum (atomic number 13), with 13 electrons and the electron configuration [Ne]3s23p1, is analogous to its family member boron, [He]2s22p1. The electron configurations of silicon (14 electrons), phosphorus (15 electrons), sulfur (16 electrons), chlorine (17 electrons), a...
These computations are carried out using configuration interaction methodology. The experimental results are interpreted with and strongly supported by the computational results.Similar content being viewed by others Characterization of the electronic structure and fate of doubly ionized carbon diselenide ...
The experimental results obtained by 0953-8984/9/7/023/img10 conversion electron Mössbauer spectroscopy on the electronic configuration of Fe in 0953-8984/9/7/023/img11 are discussed in the light of ab initio full-potential linear muffin-tin orbital calculations of the isomer shift 0953-8984...
Iron–sulfur clusters of diverse nuclearities constitute the active sites of a large and prominent family of metalloproteins which play essential roles in all living organisms, such as in electron transfer chains, reduction catalysis, photosynthesis, the respiratory chain and nitrogen fixation. This rev...
All compounds were found to be configurationally sta... TVD Does,F Bickelhaupt - 《Phosphorus & Sulfur & the Related Elements》 被引量: 9发表: 1990年 Electronic effects of para-substituents on the electron configuration of dicyano[meso-tetrakis(p-substituted phenyl)porphyrinato]iron(III) ...
Moving in the first transition row from left to right, the electronic configuration of chromium, and copper differs from others. This is because...Become a member and unlock all Study Answers Start today. Try it now Create an account Ask ...
A limited active configuration space overestimates the biradical nature of the structure. A satisfactory description is given by the MP2 procedure which also takes proper account for the dynamical part of the correlation energy correction to the resulting wave function. A bicyclic structure is more ...
Complex charge density waves in simple electronic systems of two-dimensional III2–VI3materials This study introduces a family of multiple charge-density-wave orders in 2D III2–VI3materials, including the chiral Star-of-David configuration. The charge-density-wave transitions involve both me...