Structural and electronic properties of barbituric acid and melamine-containing ribonucleosides as plausible components of prebiotic RNA: implications for prebiotic self-assembly

2017 ◽  
Vol 19 (45) ◽  
pp. 30762-30771 ◽  
Author(s):  
Sarabjeet Kaur ◽  
Purshotam Sharma ◽  
Stacey D. Wetmore
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Self Assembly ◽  
Barbituric Acid ◽  
Structural And Electronic Properties

DFT calculations are employed to assess the fitness of barbituric acid and melamine to act as components of prebiotic RNA.

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations

2021 ◽  
Author(s):  
Caio Vinícius Caetano ◽  
Silvete Guerini ◽  
Augusto César Azevedo Silva ◽  
Jaldyr de Jesus Gomes Varela Júnior
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gallium Phosphide ◽  
Metallic State ◽  
Structural And Electronic Properties

Transition from semiconducting to metallic state in gallium phosphide nanotubes.

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

scholarly journals Theoretical investigation of interactions between palladium and fullerene in polymer

RSC Advances ◽  
2017 ◽  
Vol 7 (4) ◽  
pp. 2202-2210 ◽  
Author(s):  
Jakub Goclon ◽  
Krzysztof Winkler ◽  
Johannes T. Margraf
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Different Types ◽  
Fullerene Polymers

Applying density functional theory (DFT) calculations, we predict the structural and electronic properties of different types of palladium–fullerene polymers.

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