Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

2013 ◽  
Vol 110 (12) ◽  
Author(s):  
Eli Kraisler ◽  
Leeor Kronik
Keyword(s):  
Density Functionals ◽  
Frontier Orbital ◽  
Orbital Energies ◽  
Piecewise Linearity

On the influence of spiroconjugation and electron-withdrawing effects on the Frontier orbital energies of 5-substituted cyclopentadienes

1994 ◽  
Vol 35 (33) ◽  
pp. 5973-5976 ◽  
Author(s):  
J.Venkat Raman ◽  
Kent E. Nielsen ◽  
Leslie H. Randall ◽  
Luke A. Burke ◽  
Gary I. Dmitrienko
Keyword(s):  
Frontier Orbital ◽  
Orbital Energies

scholarly journals Probing Frontier Orbital Energies of {Co9(P2W15)3} Polyoxometalate Clusters at Molecule–Metal and Molecule–Water Interfaces

2017 ◽  
Vol 139 (41) ◽  
pp. 14501-14510 ◽  
Author(s):  
Xiaofeng Yi ◽  
Natalya V. Izarova ◽  
Maria Stuckart ◽  
David Guérin ◽  
Louis Thomas ◽  
...  
Keyword(s):  
Frontier Orbital ◽  
Orbital Energies

scholarly journals Relating Frontier Orbital Energies from Voltammetry and Photoelectron Spectroscopy to the Open-Circuit Voltage of Organic Solar Cells

2019 ◽  
Vol 9 (10) ◽  
pp. 1803677 ◽  
Author(s):  
Robin E. M. Willems ◽  
Christ H. L. Weijtens ◽  
Xander de Vries ◽  
Reinder Coehoorn ◽  
René A. J. Janssen
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Photoelectron Spectroscopy ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Frontier Orbital ◽  
Orbital Energies

Synthesis and electronic investigation of mono- and di-substituted 4-nitro- and 4-amino-pyrazol-1-yl bis(pyrazol-1-yl)pyridine-type ligands and luminescent Eu(iii) derivatives

2017 ◽  
Vol 46 (24) ◽  
pp. 7733-7742 ◽  
Author(s):  
D. J. Strohecker ◽  
V. M. Lynch ◽  
B. J. Holliday ◽  
R. A. Jones
Keyword(s):  
Frontier Orbital ◽  
Spectroscopic Investigations ◽  
Orbital Energies

The synthesis of nitro- and amino-bis(pyrazol-1-yl)pyridines was achieved, allowing for tuning of frontier orbital energies and Eu(iii) complex spectroscopic investigations.

The role of electron-attracting substituents and molecular stacking motifs in the charge transport of tetraazapyrene derivatives

2019 ◽  
Vol 43 (15) ◽  
pp. 5706-5718 ◽  
Author(s):  
Ya-Rui Shi ◽  
Hui-Ling Wei ◽  
Yu-Fang Liu
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Photophysical Properties ◽  
Frontier Orbital ◽  
Orbital Energies ◽  
Molecular Stacking

The frontier orbital energies, charge transport properties and photophysical properties of TAPy derivatives were theoretically investigated by means of DFT.

Sign in / Sign up

Export Citation Format

Share Document