Theoretical Study of Fulleropyrrolidines by Density Functional and Time-Dependent Density Functional Theory

2007 ◽  
Vol 111 (38) ◽  
pp. 14139-14149 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Nikos Tagmatarchis ◽  
Giannoula Theodorakopoulos
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine

RSC Advances ◽  
2019 ◽  
Vol 9 (54) ◽  
pp. 31621-31627 ◽  
Author(s):  
Yuan Li ◽  
Xue-Wen Fan ◽  
Jie Chen ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Theoretical Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Polypyridyl Complexes ◽  
Decay Properties ◽  
Polypyridine Complexes ◽  
Dependent Density

Transition metal iron(ii) halogen substituted polypyridyl complexes with quintet ground states were deeply investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT).

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.

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