The monomer and intermolecular charge-transfer complexes of 13 different quinoline derivatives with diiodine were studied using ab initio molecular orbital... H Kusama,H Sugihara - 《Journal of Computational Chemistry》 被引量: 22发表: 2005年 CASSCF/CI calculations of electronic states and potential ...
Diagram of pk-groups of electrons in the krypton atom. It is obvious that the change in the values of quantum numbers inside the ℓk-groups must take place in a regular fashion and have the same nature for all groups. However, if the orbital ℓ and magnetic mℓ quantum numbers insi...
aProposed OER catalytic mechanisms for BHZ-48.bCalculated energy barriers of the *OH transformation to *OOH at active sites of BHZ-48 and BHZ-96. Gibbs free-energy diagram forcOER of BHZ-48,dORR of ZnHZ, CoHZ, and BHZ-48 with corresponding top views of the structures. Blue, gray, whit...
In contrast, the over-production of amino acids and TCA cycle intermediates was characteristic for the GD patients. Figure 4 Venn diagram of the metabolite list indicating the disease type-specific and -common types. Pink and yellow circles include the metabolites that are present at significantly ...