Structural representation of the studied systems plotted using the chemcraft 1.6 version which is available at http://www.chemcraftprog.com. Full size image Electronic property investigation Molecular orbital analysis The HOMO–LUMO analysis of the Ni@GP_PEDOT hybrid material decorated with N, P, ...
Two-dimensional (2D) ferromagnets with high Curie temperature TC are desirable for spintronics applications. However, they are rarely obtained in experiments mainly due to the challenge of synthesizing high-quality 2D crystals, and their TC values are be
Reaction with the system commercial CeCl3/KOtBu gives the imine with a 50 % yield (entry 9). The scope of the reaction was analyzed with different alcohols and amines (Table 5). In general, mixed ZrCe-catalysts leads to the imine as main product and only traces of the corresponding ...
CONQUEST is a DFT code designed for large-scale calculations, with excellent parallelisation. It gives a consistent, exact diagonalisation approach for systems from 1 to 10,000+ atoms, and brings the possibility of linear scaling calculations on over 1,000,000 atoms. The code has been demonstr...
created,The White Goddessis far more successful, and is on far firmer ground, than an actual depiction of ancient beliefs in any way whatsoever. I think the strong poetic writing of Graves, the keenness of word choice and imagery, here and elsewhere, gives his work a power that still ...
The calculation results suggest a molecular mechanism of a concerted nonsynchronous six-membered cyclic transition state process. The analysis of bond order and natural bond orbital charges implies that the bond polarization of C(=O)O-C, in the sense of C(=O)Oδ-...Cδ+, is rate ...
摘要: Examines the molecular structure and bonding in chemistry. Use of generalized gradient approximation density functional theory to analyze the model system; Reduction on steric and pauli Repulsion of hybridization; Determination on both bonding and repulsive orbital interactions....
ECD gives rise mainly to c and z· or c· and z fragments due to the fast breaking of the backbone N—Cα bonds (although b ions can sometimes be also observed [80]). ECD also lead to selective cleavage of the rather weak disulphide bonds [81–87]. In addition to protons carrying...
The first known example of an NGT was discovered in non-typeableHaemophilus influenzae17. This enzyme, termed HMW1C, was demonstrated to be capable of adding mono- and di-hexose units onto Asn residues of proteins, such as HMW1 adhesin18. Similar enzymes were later discovered in many other...
the realization of efficientn-type transport in 2D h-BN monolayer. We find that the O 2pzorbital has both symmetry and energy matching to the Ge 4pzorbital, which promises a strong coupling. The introduction of side-by-side O to Ge donor can effectively push up the donor level by the ...