article · Computational and Theoretical Chemistry

Benchmarking DFT methods for calculating reorganization energies in charge transport properties of organic semiconductors: A case study of nitro-aniline molecules

Emmanuel Madakobiyé
Geh Wilson Ejuh
Alhadji Malloum
Marius Bouba Ousmanou
Fridolin Tchangnwa Nya
Jeanet Conradie

2026University of Bamenda

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Research topics

Organic Electronics and Photovoltaics
Organic Light-Emitting Diodes Research
Molecular Junctions and Nanostructures

Sustainable Development Goals

7Affordable and Clean Energy

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DOI: 10.1016/j.comptc.2026.115664

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