Molecular Structure, Dynamics, and Crystal Organization of [(.mu.-Cl)3{(.eta.6-arene)Ru}2][BF4] (Arene = C6H6 and C6H5Me) and a Bonding Study by Extended-Hueckel Calculations

1995 ◽  
Vol 14 (1) ◽  
pp. 121-130 ◽  
Author(s):  
Fabrizia Grepioni ◽  
Dario Braga ◽  
Paul J. Dyson ◽  
Brian F. G. Johnson ◽  
Fiona M. Sanderson ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Structure Dynamics

Effective hydrogenation of g-C3N4 for enhanced photocatalytic performance revealed by molecular structure dynamics

2019 ◽  
Vol 250 ◽  
pp. 63-70 ◽  
Author(s):  
Yan Gong ◽  
Hongkun Li ◽  
Chen Jiao ◽  
Qingchi Xu ◽  
Xiangyu Xu ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Photocatalytic Performance ◽  
Structure Dynamics

Molecular structure, dynamics, and mechanical behavior of sodium aluminosilicate hydrate (NASH) gel at elevated temperature: a molecular dynamics study

2018 ◽  
Vol 20 (31) ◽  
pp. 20695-20711 ◽  
Author(s):  
Dongshuai Hou ◽  
Yu Zhang ◽  
Tiejun Yang ◽  
Jinrui Zhang ◽  
Huafu Pei ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Elevated Temperature ◽  
Mechanical Behavior ◽  
Tensile Failure ◽  
Failure Strength ◽  
Structure Dynamics ◽  
Sodium Aluminosilicate ◽  
Sodium Aluminosilicate Hydrate

Elevated temperature weakens the aluminosilicate framework, resulting in the reduction in the tensile failure strength, but an increase in the toughness.

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