Molecular Adsorption of Diazirine on Palladium (110) Cluster Models Using the LCGTO-MCP-LSD Method

1996 ◽  
pp. 437-451 ◽  
Author(s):  
A. Rochefort ◽  
P. H. McBreen ◽  
D. R. Salahub
Keyword(s):  
Cluster Models ◽  
Molecular Adsorption

scholarly journals Molecular adsorption on silicon (001): A systematic evaluation of size effects in slab and cluster models

AIP Advances ◽  
2013 ◽  
Vol 3 (4) ◽  
pp. 042117 ◽  
Author(s):  
D. F. Tracey ◽  
B. Delley ◽  
D. R. McKenzie ◽  
O. Warschkow
Keyword(s):  
Size Effects ◽  
Cluster Models ◽  
Systematic Evaluation ◽  
Molecular Adsorption

scholarly journals Catalytic mechanism of the colistin resistance protein MCR-1

2021 ◽  
Author(s):  
Reynier Suardíaz ◽  
Emily Lythell ◽  
Philip Hinchliffe ◽  
Marc van der Kamp ◽  
James Spencer ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Antimicrobial Resistance ◽  
Dft Calculations ◽  
Catalytic Reaction ◽  
Catalytic Mechanism ◽  
Cluster Models ◽  
Colistin Resistance ◽  
Resistance Protein ◽  
Catalytic Reaction Mechanism

Elucidation of the catalytic reaction mechanism of MCR-1 enzyme, responsible for the antimicrobial resistance to colistin, using DFT calculations on cluster models.

THE ADSORPTION AND BONDING OF H2S ON THE α-FeOOH(110) SURFACE

2007 ◽  
Vol 14 (02) ◽  
pp. 209-217 ◽  
Author(s):  
S. SIMONETTI ◽  
D. DAMIANI ◽  
A. JUAN ◽  
G. BRIZUELA
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Minimum Energy ◽  
Stable Configuration ◽  
Molecular Adsorption ◽  
Cluster Calculations

The electronic structure of H 2 S adsorbed on the goethite (110) surface has been studied by ASED-MO cluster calculations. We have studied both the perpendicular and the parallel H 2 S molecular adsorption on the FeOOH (110) surface. We have analyzed the adsorption configuration energies including rotation. The parallel species does not rotate during adsorption and corresponds to the most stable configuration. We have also studied the bonding contributions for the minimum energy configuration and the density of states plots.

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