Comparing the Electronic Properties of the Low-Spin Cyano−Ferric [Fe(N4)(Cys)] Active Sites of Superoxide Reductase and P450cam Using ENDOR Spectroscopy and DFT Calculations

2006 ◽  
Vol 128 (51) ◽  
pp. 16566-16578 ◽  
Author(s):  
Tran-Chin Yang ◽  
Rebecca L. McNaughton ◽  
Michael D. Clay ◽  
Francis E. Jenney, ◽  
Rangan Krishnan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Active Sites ◽  
Superoxide Reductase ◽  
Endor Spectroscopy

Electronic properties of solvated duplex DNAs by DFT calculations

2006 ◽  
pp. 1022-1025
Author(s):  
T Tsukamoto ◽  
Y Ishikawa ◽  
M Vilkas ◽  
T Natsume ◽  
K Dedachi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Properties

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 1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

2014 ◽  
Vol 16 (29) ◽  
pp. 15699-15708 ◽  
Author(s):  
Ryszard B. Nazarski ◽  
Włodzimierz Makulski
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gas Phase ◽  
Structural Study ◽  
Group 14 ◽  
Computational Protocol ◽  
Isolated Molecules

The gas-phase 1J0,CHs in ‘isolated’ molecules of EMe4 were determined and discussed in terms of their geometric/electronic properties obtained from 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.

Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

scholarly journals On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments

2021 ◽  
Vol 12 (1) ◽  
pp. 247-252
Author(s):  
Luis M. Mateo ◽  
Qiang Sun ◽  
Kristjan Eimre ◽  
Carlo A. Pignedoli ◽  
Tomas Torres ◽  
...  
Keyword(s):  
High Resolution ◽  
Dft Calculations ◽  
Scanning Tunneling Microscopy ◽  
Electronic Properties ◽  
Graphene Nanoribbon ◽  
Scanning Tunneling ◽  
Tunneling Microscopy

Singly and doubly porphyrin-capped graphene nanoribbon segments are reported and their electronic properties are studied by high-resolution scanning tunneling microscopy and spectroscopy, and DFT calculations.

Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups

2019 ◽  
Vol 21 (32) ◽  
pp. 17729-17739 ◽  
Author(s):  
Alex Pifer Coleone ◽  
Leonardo Gois Lascane ◽  
Augusto Batagin-Neto
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Optical And Electronic Properties ◽  
Optoelectronic Applications

DFT calculations were used to evaluate the effect of side groups on the structural, optical and electronic properties of 3-substituted PPy derivatives. Simple relationships between the optoelectronic properties and Hammet parameters are proposed.

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