699 citations · 2.4k across the 17 of their papers we have counts for
4 papers · 1 filter
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…
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Chi Liu, William Huhn, Ke-Zhao Du +6
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on -conjugated organic cations, we predict quantitatively how varying the organic and inorganic compon…
GAtor: A First Principles Genetic Algorithm for Molecular Crystal Structure Prediction
Farren Curtis, Xiayue Li, Timothy Rose +4
We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and cur…
Normal Auger processes with ultrashort x-ray pulses in Neon
Raymond Sullivan, Junteng Jia, Alvaro Vazquez-Mayagoitia +1
Modern x-ray sources enable the production of coherent x-ray pulses with a pulse duration in the same order as the characteristic lifetimes of core-hole states of atoms and molecul…