Energy Gaps of α,α‘-Substituted Oligothiophenes from Semiempirical, Ab Initio, and Density Functional Methods

2000 ◽  
Vol 104 (35) ◽  
pp. 8256-8262 ◽  
Author(s):  
Marcos A. De Oliveira ◽  
Hélio A. Duarte ◽  
Jean-Michel Pernaut ◽  
Wagner B. De Almeida
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Energy Gaps

Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods

2021 ◽  
pp. 413241
Author(s):  
A. Dasmahapatra ◽  
R. Martinez-Casado ◽  
C. Romero-Muñiz ◽  
M.F. Sgroi ◽  
A.M. Ferrari ◽  
...  
Keyword(s):  
Ab Initio ◽  
Permanent Magnet ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods

scholarly journals The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by ab initio and density functional methods

2020 ◽  
Vol 153 (5) ◽  
pp. 054301
Author(s):  
Michael H. Palmer ◽  
Søren Vrønning Hoffmann ◽  
Nykola C. Jones ◽  
Marcello Coreno ◽  
Monica de Simone ◽  
...  
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Ultraviolet Spectrum ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Triplet Excited States

scholarly journals Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

RSC Advances ◽  
2020 ◽  
Vol 10 (69) ◽  
pp. 42318-42326
Author(s):  
A. Sahithi ◽  
K. Sumithra
Keyword(s):  
Carbon Monoxide ◽  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Chemically Modified ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Chemically Modified Surfaces ◽  
Modified Surfaces ◽  
Modified Graphene

We have studied the electronic structure and adsorption characteristics of environmentally potent gaseous molecules like carbon monoxide (CO) and ammonia (NH3) on chemically modified surfaces of graphene, employing ab initio density functional methods.

Accurate calculation of spin-state energy gaps in Fe(III) Spin-Crossover systems using Density Functional Methods

2021 ◽  
Author(s):  
Daniel Vidal ◽  
Jordi Ribas-Ariño ◽  
Jordi Cirera
Keyword(s):  
Spin State ◽  
Density Functional ◽  
Spin Crossover ◽  
State Energy ◽  
Accurate Calculation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Energy Gaps

Fe(III) complexes are receiving ever-increasing attention as spin crossover (SCO) systems because they are usually air stable, as opposed to Fe(II) complexes, which are prone to oxidation. Here, we present...

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