Electronic states of the NiCu molecule determined byab initio Hartree-Fock and configuration interaction methodsThe interaction between a Ni atom and a Cu atom in the configurations (3 d ) 9 (4 s ) 1 and (3 d ) 10 (4 s ) 1 , respectively, has been calculated using ab initio Hartree...
Electronic excitations of a single molecule contacted in a three-terminal configuration 来自 国家科技图书文献中心 喜欢 0 阅读量: 24 作者: Osorio, Edgar A., O\"Neill, Kevin, Wegewijs, Maarten, Stuhr-Hansen, Nicolai, Paaske, Jens, Bj?rnholm, Thomas, van der Zant, Herre S. J. 展开 ...
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 metal-to-insulator and insulator-to-insulator transitions, providing a platform for understanding t...
The molecule with the external hydrogen bond has longer equatorial FeNp bonds, a larger displacement of the iron atom out of the porphyrin plane, and a shorter axial bond compared to its counterpart with no hydrogen bonding. The Mssbauer features are distinct for the two sites, with... 展开...
Spectroscopic methods combined with density functional calculations are used to develop a detailed bonding description of the μ4-sulfide bridged tetranuclear CuZ cluster in N2O reductase. The ground state of CuZ has the 1CuII/3CuI configuration. The single electron hole dominantly resides on one Cu...
Apart from that, disulfide bonds are very important in the stabilisation of protein structures9. The S2 molecule has 12 valence electrons, derived from the 3s23p4 valence electrons of each S atom. S2 has the following ground state electronic configuration, where some of the core shell orbitals ...
S Elmoussaoui,N El-Kork,M Korek - 《Canadian Journal of Chemistry》 被引量: 2发表: 2016年 A study of the low-lying states at multi-reference configuration interaction level of N2 molecule Potential energy curves of these states are also plotted. The spectroscopic constants R-e, (e) and ...
Johnson for ELECTRONIC DEVICE CONFIGURATION AND METHOD OF MAKING THE SAMEABSTRACT OF THE DISCLOSURE An electronic device configuration includes a printed circuit board having conductive circuit traces and a pad thereon, an integrated circuit chip mounted on the pad, a plurality of wires connecting each...
surrogate electronic structure methods, ranging from DFT to full configuration interaction, after introducing the main algorithms. Our proof of concept consists of seven molecules from small to medium-sized, rigid and floppy, which we have chosen to demonstrate the uniqueness and novelty of our ...
Performing accurate electronic structure simulations on classical computers requires a great amount of computational resources. In particular, they grow exponentially with the system size when employing the full configuration interaction (full CI) method, which calculates the exact solution of the electronic...