Quantum chemical assessment of the binding energy of CuO+

2011 ◽  
Vol 134 (6) ◽  
pp. 064304 ◽  
Author(s):  
Elixabete Rezabal ◽  
Jürgen Gauss ◽  
Jon M. Matxain ◽  
Robert Berger ◽  
Martin Diefenbach ◽  
...  
Keyword(s):  
Binding Energy ◽  
Quantum Chemical ◽  
Chemical Assessment

Viability of pyrite pulled metabolism in the ‘iron-sulfur world’ theory: Quantum chemical assessment

2011 ◽  
Vol 75 (7) ◽  
pp. 1933-1941 ◽  
Author(s):  
Andrea Michalkova ◽  
Yana Kholod ◽  
Dmytro Kosenkov ◽  
Leonid Gorb ◽  
Jerzy Leszczynski
Keyword(s):  
Quantum Chemical ◽  
Iron Sulfur ◽  
World Theory ◽  
Chemical Assessment

Quantum chemical assessment of the possibility of soliton switching

1985 ◽  
Vol 32 (4) ◽  
pp. 2731-2732 ◽  
Author(s):  
Kazuyoshi Tanaka ◽  
Shozo Yamanaka ◽  
Tsuneaki Koike ◽  
Tokio Yamabe
Keyword(s):  
Quantum Chemical ◽  
Chemical Assessment ◽  
Soliton Switching

Quantum Chemical Calculations on Binding Energy of Alkyl Substituted Crown Ethers with Sr2+

2013 ◽  
Vol 448-453 ◽  
pp. 139-144
Author(s):  
Miao Li Hao ◽  
Ying Ming Li ◽  
Ying Zhang ◽  
Xiao Rong Lan ◽  
Yu Lei Guan ◽  
...  
Keyword(s):  
Binding Energy ◽  
Electron Density ◽  
Quantum Chemical Calculations ◽  
Crown Ethers ◽  
Quantum Chemical ◽  
Cavity Size ◽  
Optimal Structures ◽  
Alkyl Groups ◽  
Strontium Ion

Structures of Dibenzo-18-crown-6(DB18C6), Di-methyl-dibenzo-18-crown-6(DMB18C6), Di-tert-butyl-dibenzo-18-crown-6(DTBB18C6), Di-tert-amyl-dibenzo-18-crown-6(DTAB1C6) and their complexes with strontium ion were optimized based upon DFT at B3LYP using 3-21G basis. The binding energy of crown ethers with Sr2+ was calculated according to the energy of optimal structures. The complex strength increased gradually from DB18C6 to DTAB18C6, which could be related to the changes of cavity size of crown ethers and electron density on the crown rings. Addition and extension of alkyl groups on DB18C6 could enhance the combination between crown and Sr2+.

Quantum-chemical assessment of the flotation activity of RNKh-3010 reagent

2013 ◽  
Vol 56 (6) ◽  
pp. 209-214 ◽  
Author(s):  
V. N. Petukhov ◽  
N. L. Medyanik ◽  
Kh. Ya. Girevaya ◽  
D. A. Kubak
Keyword(s):  
Quantum Chemical ◽  
Flotation Activity ◽  
Chemical Assessment
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