On the interconversion energy barriers obtained for atropisomers of some polychlorinated biphenyls by AM1 semiempirical quantum chemistry method and gas chromatography on a modified cyclodextrin stationary phase

1995 ◽  
Vol 352 (7-8) ◽  
pp. 696-698 ◽  
Author(s):  
J. Krupčík ◽  
M. Májeková ◽  
P. Májek ◽  
J. Hrouzek ◽  
E. Benicka ◽  
...  
Keyword(s):  
Gas Chromatography ◽  
Polychlorinated Biphenyls ◽  
Quantum Chemistry ◽  
Stationary Phase ◽  
Energy Barriers ◽  
Modified Cyclodextrin ◽  
Chemistry Method ◽  
Cyclodextrin Stationary Phase ◽  
Quantum Chemistry Method

PREDICTIONS ON THE FORMATION AND BOND PERFORMANCE OF SOME ETTRINGITES BY A QUANTUM CHEMISTRY METHOD

1997 ◽  
Vol 27 (7) ◽  
pp. 1085-1092 ◽  
Author(s):  
Chen Xin ◽  
Yu Jinghua ◽  
Liu Futian ◽  
Yue Yunlong ◽  
Chang Jun
Keyword(s):  
Quantum Chemistry ◽  
Chemistry Method ◽  
Bond Performance ◽  
Quantum Chemistry Method

An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method

2010 ◽  
Vol 53 (7-10) ◽  
pp. 700-706 ◽  
Author(s):  
S. Jung ◽  
A. Suzuki ◽  
H. Tsuboi ◽  
N. Hatakeyama ◽  
A. Endou ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Tight Binding ◽  
Chemistry Method ◽  
Quantum Chemistry Method

The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 84311-84320
Author(s):  
Daniel Stuart ◽  
Paweł Tecmer ◽  
Paul W. Ayers ◽  
Katharina Boguslawski
Keyword(s):  
Magnetic Properties ◽  
Quantum Chemistry ◽  
Chemistry Method ◽  
Quantum Chemistry Method

The magnetisation density of different iridium PNP pincer-type complexes depends on the chosen quantum chemistry method.

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