Effect of Methoxy Substituents on the Structural and Electronic Properties of Fluorinated Cyclobutenes: A Study of Hexafluorocyclobutene and Its Vinyl Methoxy Derivatives by XRD and Periodic DFT Calculations

2009 ◽  
Vol 113 (13) ◽  
pp. 3186-3196 ◽  
Author(s):  
Leonardo Lo Presti ◽  
Arkady Ellern ◽  
Riccardo Destro ◽  
Bruno Lunelli
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Periodic Dft Calculations ◽  
Periodic Dft

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.

scholarly journals Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

2018 ◽  
Vol 9 (33) ◽  
pp. 6765-6773 ◽  
Author(s):  
Ágnes Szécsényi ◽  
Guanna Li ◽  
Jorge Gascon ◽  
Evgeny A. Pidko
Keyword(s):  
Dft Calculations ◽  
Catalytic Oxidation ◽  
Metal Organic Framework ◽  
Reaction Networks ◽  
Reaction Paths ◽  
Mixed Metal ◽  
Oxidation Of Methane ◽  
Metal Organic ◽  
Periodic Dft Calculations ◽  
Periodic Dft

Reaction paths underlying the catalytic oxidation of methane with H2O2 over an Fe containing MIL-53(Al) metal–organic framework were studied by periodic 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.

Mn-Doped black phosphorene for ultrasensitive hydrogen sulfide detection: periodic DFT calculations

2020 ◽  
Vol 22 (27) ◽  
pp. 15549-15558 ◽  
Author(s):  
Mahdi Ghadiri ◽  
Mohammad Ghashghaee ◽  
Mehdi Ghambarian
Keyword(s):  
Hydrogen Sulfide ◽  
Dft Calculations ◽  
Work Function ◽  
Electrical Conductance ◽  
Black Phosphorus ◽  
Mn Doping ◽  
Black Phosphorene ◽  
Periodic Dft Calculations ◽  
Mn Doped ◽  
Periodic Dft

A drastic improvement in both the electrical conductance and work function sensitivities of black phosphorus monolayer to H2S through Mn doping is reported. The operation of the modified nanosensor is more promising than for the pristine material.

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