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

Computational and Theoretical Chemistry 2026

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

DOI: 10.1016/j.comptc.2026.115664

Cited by: 0

References: 81

Fields of Study & Subjects

Advanced Chemical Physics Studies Organic Electronics and Photovoltaics Nonlinear Optical Materials Research

References 81