The band gaps, ionization potentials and electron affinities of conjugated chain polymers comprising heterocyclic aromatic rings are studied systematically as a function of atomic substitutions with N, O and S using first principles density functional calculations
Range-separated hybrid functionals along with global hybrids and pure density functionals have been ...
We have calculated the optical and electronic properties of several conjugated organic polymers: pol...
The electronic structures of poly(OSO) oligomers were theoretically analyzed. Models based on neutra...
The band gaps, ionization potentials and electron affinities of conjugated chain polymers comprising...
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting ...
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting ...
Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure ...
Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to invest...
Polymer is widely used in electrical and electronic applications. To determine the electronic struct...
In this study, the degree of the π-orbital overlap (DPO) model proposed earlier for polycyclic aroma...
In varying contexts, the terms “energy gap” (energy difference) or “band gap” may refer to different...
A linear-scaling method, based on the definition of a localized molecular orbital set, for the calcu...
The fundamental electronic structure properties of substituted poly(penta)fulvenes and pentafulven...
A series of 1,2-heteroarylethynes which are potential monomers to low bandgap materials were synthes...
We present a first-principles density functional theory study focused on how the chemical and electr...
Range-separated hybrid functionals along with global hybrids and pure density functionals have been ...
We have calculated the optical and electronic properties of several conjugated organic polymers: pol...
The electronic structures of poly(OSO) oligomers were theoretically analyzed. Models based on neutra...
The band gaps, ionization potentials and electron affinities of conjugated chain polymers comprising...
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting ...
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting ...
Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure ...
Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to invest...
Polymer is widely used in electrical and electronic applications. To determine the electronic struct...
In this study, the degree of the π-orbital overlap (DPO) model proposed earlier for polycyclic aroma...
In varying contexts, the terms “energy gap” (energy difference) or “band gap” may refer to different...
A linear-scaling method, based on the definition of a localized molecular orbital set, for the calcu...
The fundamental electronic structure properties of substituted poly(penta)fulvenes and pentafulven...
A series of 1,2-heteroarylethynes which are potential monomers to low bandgap materials were synthes...
We present a first-principles density functional theory study focused on how the chemical and electr...
Range-separated hybrid functionals along with global hybrids and pure density functionals have been ...
We have calculated the optical and electronic properties of several conjugated organic polymers: pol...
The electronic structures of poly(OSO) oligomers were theoretically analyzed. Models based on neutra...
DOI
Add to ORKG