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Advanced Computing for Chemistry and Materials Group

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Crystallographic and temperature effects in low-energy collisions for plasma–material interactions

Journal: Materialia

December, 2023

Nanoscale fluctuation of stacking fault energy strengthens multi-principal element alloys

Journal: Journal of Materials Science & Technology

September, 2023

Evaluating the Cloud for Capability Class Leadership Workloads

September, 2023

Coupled cluster theory on modern heterogeneous supercomputers

Journal: Frontiers in Chemistry

June, 2023

Adaptive language model training for molecular design...

Journal: Journal of Cheminformatics

June, 2023

Order Parameter Engineering for Random Systems...

Journal: High Entropy Alloys & Materials

May, 2023

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking

Journal: Journal of Chemical Information and Modeling

May, 2023

The importance of correlation in the molecular orbital picture...

May, 2023

Ready for the Frontier: Preparing Applications for the World’s First Exascale System

May, 2023

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Journal: The Journal of Chemical Physics

April, 2023

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