The most stable configuration of each free molecule is predicted to be one in which the side chain is folded over the ring, but the fully extended configuration also has a local minimum. It is suggested that solvent effects may stabilize this configuration more than the folded one. Many ...
Single-atom catalysts (SACs) have become one of the most attractive frontier research fields in heterogeneous catalysis, with features such as 100% atom utilization, unique electronic and unsaturated coordination structure1,2,3,4,5. Under most circumstances, metal single atoms were anchored by hetero...
FIGURE 1. Stereo view of a DFT model of the Mn4O5Ca cluster in the S2 state and directly ligating amino acid residues and H2O/OH− molecules (18). Amino acids, except CP43-Glu-354, are from PS II subunit D1. Manganese, calcium, nitrogen, oxygen, carbon, and hydrogen atoms are ...
here we report coherent spin manipulations on1at room temperature. We achieve this by engineering the electronic configuration of the metal centre, an approach that could be combined with the beautiful engineering of the ligand shell demonstrated by other groups7,8,9,10,11. Results Electron paramag...
Owing to the abundance and low price of sodium, researches on sodium-ion batteries (SIBs) as a lithium-ion battery (LIB) alternative are emerging as a consensus. It is crucial to develop electrode materials suitable for sodium storage. In recent years, two-dimensional (2D) layered transition ...
nitrogen atom; ZnCl2(H2NCONHNH2)2 with the tetrahedral zinc environment, in which the ligand adopts the trans configuration and only coordinates the zinc atom via the oxygen atom; and [ZnCl2(H2NCONHNH2)]2 in which the cis-conformer of semicarbazide acts as a tridentate bridging-chelating ...
Note that the space 618 may be filled with an inert gas (nitrogen, argon, or the like) or any other material such as the sealant 605. As a material for the sealant 605, an epoxy resin is preferably used. It is desirable to use a material that allows permeation of moisture or oxygen...
Effects of fluorine and nitrogen substitutions to high-T_{c } superconductors are investigated by studying the electronic structure of Ba_4Cu _2O_6N and Ba_4Cu_2O _6F clusters. Results for other interesting systems such as the Fe_2 molecule, the planar CuO_6 and Cu _4O_4 clusters ...
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We have also determined the pyroelectric response of the system by continuous oscillation method (AC method)44 from liquid nitrogen temperature to room temperature where the sample is subjected to thermal wave by a continuous, sinusoidally modulated laser of 0.1 Hz and the obtained data also ...