Creating Continuous Integration Infrastructure for Software Development on U.S. Department of Energy High-Performance Computing Systems Publications Computing in Science and Engineering
Accuracy, Transferability, and Computational Efficiency of Interatomic Potentials for Simulations of Carbon Under Extreme Conditions Publications The Journal of Chemical Physics
Extreme Metastability of Diamond and its Transformation to the BC8 Post-Diamond Phase of Carbon Publications The Journal of Physical Chemistry Letters
Expediting Higher Fidelity Plasma State Reconstructions for the DIII-D National Fusion Facility Using Leadership Class Computing Resources Publications SC24-W: Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis
Quantum-Enhanced Photoprotection in Neuroprotein Architectures Emerges from Collective Light-Matter Interactions Publications Frontiers in Physics
Ultraviolet Superradiance from Mega-Networks of Tryptophan in Biological Architectures Publications The Journal of Physical Chemistry B
Performance Characterization and Provenance of Distributed Task-Based Workflows on HPC Platforms Publications SC24-W: Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis
Accelerating Multiscale Electronic Stopping Power Predictions with Time-Dependent Density Functional Theory and Machine Learning Publications npj Computational Materials
Employing Artificial Intelligence to Steer Exascale Workflows with Colmena Publications The International Journal of High Performance Computing Applications
Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability Publications Journal of Chemical Information and Modeling