most citedQDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

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cond-mat.mtrl-sci2024

Accelerating computational materials discovery with artificial intelligence and cloud high-performance computing: from large-scale screening to experimental validation

Chi Chen, Dan Thien Nguyen, Shannon J. Lee +8

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and…