23 citations · 31 across the 4 of their papers we have counts for
Showing 2023Show all
2 papers · 1 filter
cond-mat.mtrl-sci2023★ 23 cited
Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning
Amit Kadan, Kevin Ryczko, Andrew Wildman +3
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a g…
physics.chem-ph2023★ 1 cited
Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs
Alan E. Rask, Lee Huntington, SungYeon Kim +16
Accurate solutions to the electronic Schrödinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and dis…