129 citations · 153 across the 3 of their papers we have counts for
3 papers
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…
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…
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…