Argonne Leadership Computing Facility

Recent papers from Argonne Leadership Computing Facility

1. Development and Evaluation of an Agentic Suite of Tasks Covering a Computational Chemistry Curriculum2026
2. STEM education reforms for sustainability: Upskilling and reskilling women STEM educators for next-generation higher educationJournal of Science, Management and Technology · 2026
3. An Incremental Multi-Level, Multi-Scale Approach to Assessment of Multifidelity HPC Systems2024
4. Optimizing Uncertainty Estimation on Scientific Visualizations Using Learning Models2024
5. Visualization at exascale: Making it all work with VTK-mThe International Journal of High Performance Computing Applications · 2024
6. A Multi-Level, Multi-Scale Visual Analytics Approach to Assessment of Multifidelity HPC Systems2024
7. Observation of site-selective chemical bond changes via ultrafast chemical shiftsNature Communications · 2022
8. Non-autoregressive time-series methods for stable parametric reduced-order modelsPhysics of Fluids · 2020
9. Annular Flow Simulation Supported by Iterative In-Memory Mesh AdaptationNuclear Science and Engineering · 2020
10. Implementation of an immersed boundary method in the Meso-NH v5.2 model: applications to an idealized urban environmentGeoscientific model development · 2019
11. Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic PerovskitesPhysical Review Letters · 2018
12. Perspective: Ab initio force field methods derived from quantum mechanicsThe Journal of Chemical Physics · 2018
13. fftMPI, a library for performing 2d and 3d FFTs in parallel2018
14. Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transferChemical Science · 2017
15. Elucidating light-induced charge accumulation in an artificial analogue of methane monooxygenase enzymes using time-resolved X-ray absorption spectroscopyChemical Communications · 2017
16. Fast Mg 2+ diffusion in Mo 3 (PO 4 ) 3 O for Mg batteriesChemical Communications · 2017
17. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theoryJournal of Physics Condensed Matter · 2016
18. Development of a Stiffness-Based Chemistry Load Balancing Scheme, and Optimization of Input/Output and Communication, to Enable Massively Parallel High-Fidelity Internal Combustion Engine SimulationsJournal of Energy Resources Technology · 2016
19. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti 4 O 7 Magnéli phasePhysical Chemistry Chemical Physics · 2016
20. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collisionNanoscale · 2016