scholarly journals Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

ACS Omega ◽  
2020 ◽  
Vol 5 (27) ◽  
pp. 16654-16663
Author(s):  
Paola Mocci ◽  
Giuliano Malloci ◽  
Andrea Bosin ◽  
Giancarlo Cappellini
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Dependent Density

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.

Optical properties of point defects in SiO2 from time-dependent density functional theory

2002 ◽  
Vol 116 (2) ◽  
pp. 825-831 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Davide Ricci ◽  
Gianfranco Pacchioni
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Point Defects ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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