Influence of gold on the reactivity behaviour of ceria nanorods in CO oxidation: combining operando spectroscopies and DFT calculations

2020 ◽  
Vol 10 (11) ◽  
pp. 3720-3730 ◽  
Author(s):  
Marc Ziemba ◽  
Christian Hess
Keyword(s):  
Dft Calculations ◽  
Co Oxidation ◽  
Dft Study ◽  
Structure Activity ◽  
Structure Activity Relations

In this combined Raman/UV-Vis and DFT study, structure-activity relations for CO oxidation over ceria nanorods (with/without gold) with CeO2(110) and CeO2(100) termination are elucidated using ceria nanocubes with CeO2(100) termination as reference.

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

Structure-activity relations and β-lactamase resistance

1980 ◽  
Vol 289 (1036) ◽  
pp. 197-205 ◽  
Keyword(s):  
Broad Spectrum ◽  
Product Inhibition ◽  
Sulphur Atom ◽  
Chemical Modifications ◽  
Gram Negative ◽  
Structure Activity ◽  
Broad Spectrum Resistance ◽  
Structure Activity Relations ◽  
Minor Influence ◽  
A Minor

β-Lactam antibiotics resistant to β-lactamase degradation can be produced by many chemical modifications, but often at the expense of antibacterial activity. Substitution onto several positions in the molecule produces different and often selective resistance; for instance, heavily sterically hindered acyl groups give staphylococcal P-lactamase resistance to penicillins, and resistance to some enzymes from Gram-negative pathogens to both penicillins and cephalosporins. 6-α- or 7-α-substituents respectively confer a broad spectrum of resistance (e.g. cefoxitin), but changes at positions 2 or 3 have only a minor influence on enzyme susceptibility. Changes in the ring condensed with the β-lactam, such as changing ceph-3-em to ceph-2-em may greatly enhance stability. Small improvements can occur when the nuclear sulphur atom is oxidized, but a much better effect is obtained when it is replaced by another atom such as oxygen, as in clavulanic acid. This compound appears to have broad spectrum resistance which is actually due to susceptibility and subsequent product inhibition.

DFT study of CO oxidation on Cu2O–Au interfaces at Au–Cu alloy surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1587-1597 ◽  
Author(s):  
D. Liu ◽  
Y. F. Zhu ◽  
Q. Jiang
Keyword(s):  
Co Oxidation ◽  
Dft Study ◽  
Cu Alloy

CO oxidation on the Cu2O–Au interface at Au–Cu alloy surfaces.

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