Data from: Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

2020 ◽  
Author(s):  
Neil Qiang Su ◽  
Weitao Yang ◽  
Ye Jin ◽  
Xuyan Ru ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Hole Size ◽  
Localized Orbital

scholarly journals Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

2020 ◽  
Vol 124 (16) ◽  
pp. 3428-3435
Author(s):  
Ye Jin ◽  
Xuyan Ru ◽  
Neil Qiang Su ◽  
Yuncai Mei ◽  
David N. Beratan ◽  
...  
Keyword(s):  
Hole Size ◽  
Localized Orbital

Influence of Hole Size on Crack Propagation Mechanism of Nano-Single Crystal Copper

2013 ◽  
Vol 328 ◽  
pp. 679-683
Author(s):  
Ge Li ◽  
Xian Qin Hou ◽  
Zhi Min Liu
Keyword(s):  
Molecular Dynamics ◽  
Crack Propagation ◽  
Hole Diameter ◽  
Propagation Mechanism ◽  
Hole Size ◽  
Single Crystal Copper ◽  
Dislocation Glide ◽  
Hole Position ◽  
Crack Propagation Mechanism ◽  
Dynamics Method

By molecular dynamics method, the tensile processes of nanosingle crystal copper with the crack front existence hole were simulated, and the effect of different hole size on crack propagation mechanism was analyzed. The results indicate that as the hole position remain unchanged, the hole diameter was more bigger, the atomic staggered and the crack tip deactivation were more obvious under tensile loads caused more dislocation glide appeared, meanwhile the number of slide-line was more and the trend of crack branch extend to hole position was more obvious.

Decomposition of the interaction correlation energy in terms of localized orbital contributions

1994 ◽  
Vol 82 (2) ◽  
pp. 343-349 ◽  
Author(s):  
C. Kozmutza ◽  
E. Kapuy ◽  
E. Tfirst
Keyword(s):  
Correlation Energy ◽  
Localized Orbital

Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes,

2009 ◽  
Vol 87 (7) ◽  
pp. 965-973 ◽  
Author(s):  
Heiko Jacobsen
Keyword(s):  
Transition Metal ◽  
Metal Hydride ◽  
Relativistic Effects ◽  
Kinetic Energy Density ◽  
Model Compounds ◽  
Dihydrogen Complexes ◽  
Different Types ◽  
Transition Metal Hydride ◽  
Localized Orbital ◽  
Hydride Ligands

A bond descriptor based on the kinetic-energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in transition-metal hydride and dihydrogen complexes. Cationic complexes of the iron triad [MH3(PMe3)4]+ (M = Fe, Ru, Os) serve as model compounds for transition-metal hydrogen bonding, since these complexes not only present examples for hydride as well as dihydrogen complexes, but for certain representatives, the two different types of metal–hydrogen bonds are realized within the same molecule. Both types of ligands show characteristic LOL profiles: (3,–3) Γ attractors in close vicinity to the H-atom for hydride ligands, and (3,–3) Γ attractors located between the two atoms for a dihydrogen ligand with νΓ-values of 0.8 and 0.9, respectively. In-between structures combine elements of the hydride and dihydrogen ligands. Relativistic effects on the relative stability of various isomers for the set of model compounds have been evaluated.

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