Intermolecular interactions in porphin dimers: A quantum mechanical study

1981 ◽  
Vol 20 (3) ◽  
pp. 747-753 ◽  
Author(s):  
B. S. Sudhindra ◽  
J.-H. Fuhrhop
Keyword(s):  
Intermolecular Interactions ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

2014 ◽  
Vol 16 (39) ◽  
pp. 21002-21015 ◽  
Author(s):  
M. Patel ◽  
F. F. Sanches ◽  
G. Mallia ◽  
N. M. Harrison
Keyword(s):  
Density Functional Theory ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Water Adsorption ◽  
Quantum Mechanical ◽  
Structure And Properties ◽  
Functional Theory ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Periodic hybrid-exchange DFT is used to explore the structure and properties of SnO2(110) and TiO2(110) surfaces in contact with water.

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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