Ready for the Frontier: Preparing Applications for the World’s First Exascale System Conference Paper May, 2023
tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking... Journal May, 2023
Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations Journal April, 2023
A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C++ Journal March, 2023
Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials Conference Paper January, 2023
