scholarly journals 1P046 Quantum chemical study on in silico prediction of protein functions

2004 ◽  
Vol 44 (supplement) ◽  
pp. S41
Author(s):  
K. Fukushima ◽  
M. Wada ◽  
M. Sakurai
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
In Silico Prediction ◽  
Protein Functions

scholarly journals Quantum chemical study on the in silico prediction of protein functions.

2003 ◽  
Vol 43 (supplement) ◽  
pp. S26
Author(s):  
K. Fukushima ◽  
Mituhito M. ◽  
Y. Inoue ◽  
M. Sakurai
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
In Silico Prediction ◽  
Protein Functions

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

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