NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study

Adsorption ◽  
2018 ◽  
Vol 24 (8) ◽  
pp. 757-767 ◽  
Author(s):  
M. Rezaei-Sameti ◽  
P. Zarei
Keyword(s):  
Dft Study ◽  
Ion Adsorption ◽  
Thermodynamic Investigation ◽  
Nitrate Ion ◽  
Homo Lumo

A DFT study of the Pb ion adsorption on smithsonite (101) surface in aqueous system

2021 ◽  
pp. 117560
Author(s):  
Yuanjia Luo ◽  
Leming Ou ◽  
Jianhua Chen ◽  
Guofan Zhang ◽  
Yuqin Xia ◽  
...  
Keyword(s):  
Aqueous System ◽  
Dft Study ◽  
Ion Adsorption

Synthesis, spectroscopic investigation, and DFT study of N,N′-disubstituted ferrocene-based thiourea complexes as potent anticancer agents

2018 ◽  
Vol 47 (6) ◽  
pp. 1868-1878 ◽  
Author(s):  
Faiza Asghar ◽  
Saira Fatima ◽  
Sadaf Rana ◽  
Amin Badshah ◽  
Ian S. Butler ◽  
...  
Keyword(s):  
Dna Binding ◽  
Anticancer Activity ◽  
Binding Affinity ◽  
Anticancer Agents ◽  
Spectroscopic Investigation ◽  
Dft Study ◽  
Redox Potentials ◽  
Dna Binding Affinity ◽  
Dna Binders ◽  
Homo Lumo

The DNA binding affinity of ferrocenyl thioureas (A1–A9) explored by CV and UV ascertain them as noble DNA binders. The complexes also publicized decent antioxidant and anticancer activity. DFT-based HOMO/LUMO energies are comparable with experimentally calculated redox potentials.

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