scholarly journals Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27193-27198
Author(s):  
Xiao-Qin Lu ◽  
Hai-Gang Lu ◽  
Si-Dian Li
Keyword(s):  
First Principle ◽  
Coordination Numbers ◽  
Chemical Structures ◽  
Principle Theory ◽  
Bonding Patterns

First-principle theory calculations reveal record coordination numbers of CN = 13 in D13h La©C13+, CN = 12 in C2v Y©B6C6+, and CN = 11 in C2v Sc©B5C6 in planar species, effectively enriching the chemical structures and bonding patterns of planar hypercoordinated complexes.

First principle theory of metallic magnetism

Physica B+C ◽  
1984 ◽  
Vol 127 (1-3) ◽  
pp. 257-263 ◽  
Author(s):  
J. Kübler
Keyword(s):  
First Principle ◽  
Principle Theory

scholarly journals Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

JOM ◽  
2017 ◽  
Vol 69 (11) ◽  
pp. 2107-2112 ◽  
Author(s):  
Shuo Huang ◽  
Ádám Vida ◽  
Anita Heczel ◽  
Erik Holmström ◽  
Levente Vitos
Keyword(s):  
Magnetic Properties ◽  
Thermal Expansion ◽  
High Entropy Alloys ◽  
First Principle ◽  
High Entropy ◽  
Principle Theory

First principle theory for cavity solitons in semiconductor microresonators

2001 ◽  
Vol 15 (2) ◽  
pp. 257-266 ◽  
Author(s):  
L. Spinelli ◽  
G. Tissoni ◽  
M. Tarenghi ◽  
M. Brambilla
Keyword(s):  
First Principle ◽  
Principle Theory

scholarly journals Deducing chemical structure from crystallographically determined atomic coordinates

2011 ◽  
Vol 67 (4) ◽  
pp. 333-349 ◽  
Author(s):  
Ian J. Bruno ◽  
Gregory P. Shields ◽  
Robin Taylor
Keyword(s):  
Crystal Structures ◽  
General Purpose ◽  
Cambridge Structural Database ◽  
Chemical Information ◽  
Coordination Numbers ◽  
Metal Ligands ◽  
Chemical Structures ◽  
Redox Active ◽  
Structural Database ◽  
Selection Of

An improved algorithm has been developed for assigning chemical structures to incoming entries to the Cambridge Structural Database, using only the information available in the deposited CIF. Steps in the algorithm include detection of bonds, selection of polymer unit, resolution of disorder, and assignment of bond types and formal charges. The chief difficulty is posed by the large number of metallo-organic crystal structures that must be processed, given our aspiration that assigned chemical structures should accurately reflect properties such as the oxidation states of metals and redox-active ligands, metal coordination numbers and hapticities, and the aromaticity or otherwise of metal ligands. Other complications arise from disorder, especially when it is symmetry imposed or modelled with the SQUEEZE algorithm. Each assigned structure is accompanied by an estimate of reliability and, where necessary, diagnostic information indicating probable points of error. Although the algorithm was written to aid building of the Cambridge Structural Database, it has the potential to develop into a general-purpose tool for adding chemical information to newly determined crystal structures.

scholarly journals Correction to: Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory

JOM ◽  
2018 ◽  
Vol 70 (6) ◽  
pp. 1037-1037
Author(s):  
Shuo Huang ◽  
Ádám Vida ◽  
Anita Heczel ◽  
Erik Holmström ◽  
Levente Vitos
Keyword(s):  
Magnetic Properties ◽  
Thermal Expansion ◽  
High Entropy Alloys ◽  
First Principle ◽  
High Entropy ◽  
Principle Theory
Sign in / Sign up

Export Citation Format

Share Document