We use the long-range-corrected hybrid density functional theory models to study the effect of various conformational distortions of weak-trans and strong-cis nature on the spatial localization of charged states in poly(p-phenylene vinylene) (PPV) and its derivative poly[2-methoxy-5-(2′- ethylhexyloxy)-p-phenylene vinylene] (MEH-PPV). The extent of self-trapping of positive (P+) and negative (P-) polarons is observed to be highly sensitive to molecular conformation that, in turn, controls the distribution of atomic charges within the polymers. It is shown that, to reach good agreement with recent experimental data on lattice distortion for P + and P- excitations, the polarization of the medium plays a critical role. The introduction of weak...
We have used a self-consistent quantum molecular dynamics approach to calculate the mobility of both...
Quantum chemical analyses of poly(p-phenylenevinylene) (PPV)-based polymers with conformational and ...
Modelling of the charge transport in different types of organic semiconductors (molecular crystals a...
We use the long-range-corrected hybrid density functional theory models to study the effect of vario...
Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected...
Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected...
We present an extensive density functional theory (DFT) study on the neutral and charged electronic ...
We present an extensive density functional theory (DFT). study on the neutral and charged electronic...
Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected...
Charge carrier localization in extended atomic systems has been described previously as being driven...
© 2006 American Institute of Physics. The electronic version of this article is the complete one and...
We use a molecular dynamics method with semi-empirical quantum chemistry at the complete neglect of ...
Conjugated polymers represent a class of materials which exhibit excellent potential as versatile an...
The use of conjugated polymers as active media in organic semiconductor devices demands a deep knowl...
Conjugated polymers are promising organic materials for the development of\ud photovoltaic devices, ...
We have used a self-consistent quantum molecular dynamics approach to calculate the mobility of both...
Quantum chemical analyses of poly(p-phenylenevinylene) (PPV)-based polymers with conformational and ...
Modelling of the charge transport in different types of organic semiconductors (molecular crystals a...
We use the long-range-corrected hybrid density functional theory models to study the effect of vario...
Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected...
Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected...
We present an extensive density functional theory (DFT) study on the neutral and charged electronic ...
We present an extensive density functional theory (DFT). study on the neutral and charged electronic...
Five different Density Functional Theory (DFT) models (ranging from pure GGA to long-range-corrected...
Charge carrier localization in extended atomic systems has been described previously as being driven...
© 2006 American Institute of Physics. The electronic version of this article is the complete one and...
We use a molecular dynamics method with semi-empirical quantum chemistry at the complete neglect of ...
Conjugated polymers represent a class of materials which exhibit excellent potential as versatile an...
The use of conjugated polymers as active media in organic semiconductor devices demands a deep knowl...
Conjugated polymers are promising organic materials for the development of\ud photovoltaic devices, ...
We have used a self-consistent quantum molecular dynamics approach to calculate the mobility of both...
Quantum chemical analyses of poly(p-phenylenevinylene) (PPV)-based polymers with conformational and ...
Modelling of the charge transport in different types of organic semiconductors (molecular crystals a...