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20152021
most citedFinding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design

65 citations · 139 across the 3 of their papers we have counts for

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cond-mat.mtrl-sci2015★ 45 cited

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

Christoph Schober, Karsten Reuter, Harald Oberhofer

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the character…