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
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization... Journal November, 2022