Computational insights into CdSe quantum dots' interactions with acetate ligands

2016 ◽  
Vol 18 (30) ◽  
pp. 20499-20510 ◽  
Author(s):  
Patrick K. Tamukong ◽  
Wadumesthrige D. N. Peiris ◽  
Svetlana Kilina
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Cdse Quantum Dots ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Carboxylate Groups

Using density functional theory (DFT) and time-dependent DFT (TDDFT), we investigate the effects of carboxylate groups on the electronic and optical properties of CdSe quantum dots (QDs).

scholarly journals Interactions, electronic and optical properties of nanographene–peptide complexes: a theoretical study

RSC Advances ◽  
2020 ◽  
Vol 10 (63) ◽  
pp. 38654-38662
Author(s):  
Ruby Srivastava
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Time Dependent ◽  
Side Chains ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Peptide Complexes ◽  
Dependent Density

We studied interactions of planar phenylalanine, tryptophan, tyrosine; amide asparagine and glutamine; arginine side-chains, charged histidine and charged lysine side-chains on a nanographene surface by density functional theory and time dependent density functional theory.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties
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