DECEMBER 30, 2025 Report Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization ( Read More )
DECEMBER 20, 2025 Journal Article A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits ( Read More )
DECEMBER 20, 2025 Journal Article Confinement-controlled selective CO2 insertion into a dicopper dihydride core: A multiscale mechanistic study ( Read More )
DECEMBER 17, 2025 Journal Article A meta-generalized gradient approximation for the cavity-dependent exchange-correlation interaction in strongly coupled light-matter systems ( Read More )
DECEMBER 13, 2025 Report Tritium Trapping Thermodynamics by Point Defects at Interfacial Fe-Al Phases of the Aluminide Coating ( Read More )
DECEMBER 6, 2025 Report ADEPT: A Pedagogical Framework for Integrating Agentic AI with Deterministic Scientific Workflows ( Read More )
NOVEMBER 18, 2025 Journal Article Bulk Synthesis of Radiation Resistant W – Ti – Cr – V Compositionally Complex Alloys ( Read More )
NOVEMBER 12, 2025 Journal Article Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations ( Read More )
NOVEMBER 11, 2025 Journal Article Phosphate-Based Approaches for Dechlorination and Treatment of Salt Waste from Electrochemical Processing of Used Nuclear Fuel: A Perspective on Recent Work ( Read More )
OCTOBER 31, 2025 Report Assessment of Benefits of Solid-State Advanced Manufacturing Processes for Nuclear Energy Products ( Read More )
OCTOBER 29, 2025 Report Fusion Blanket and Fuel Cycle Research at PNNL: FY22 Year-end Report ( Read More )
OCTOBER 11, 2025 Report Vibrational Signatures of S Vacancies in monolayer tungsten disulfide ( Read More )
OCTOBER 2, 2025 Journal Article Projector-Based Quantum Embedding Study of Iron Complexes ( Read More )
OCTOBER 2, 2025 Journal Article Out-of-Distribution Detection with Non-parametric Density Estimation For Models Predicting Processing History of Uranium Ore Concentrates ( Read More )
OCTOBER 2, 2025 Journal Article Extending Badger’s Rule. I. The Relationship between Energy and Structure in Hydrogen Bonds ( Read More )
SEPTEMBER 18, 2025 Journal Article Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations ( Read More )
SEPTEMBER 5, 2025 Journal Article Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights ( Read More )
SEPTEMBER 3, 2025 Journal Article The XPS of Pyridine: A Combined Theoretical and Experimental Analysis ( Read More )
AUGUST 14, 2025 Journal Article Trigonal Planar Bis(carbene)Cu(I) Complexes Enable Divergent H2 Activation with H2O for Accelerated Olefin Hydrogenation ( Read More )