65 citations · 65 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2021★ 65 cited
Finding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design
Christian Kunkel, Christoph Schober, Johannes T. Margraf +2
Improving charge carrier mobilities in organic semiconductors is a challenging task that has hitherto primarily been tackled by empirical structural tuning of promising core compou…
physics.comp-ph2018
Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
Xiayue Li, Farren S. Curtis, Timothy Rose +5
We present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast e…