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FEBRUARY 5, 2026 Journal Article Quantum electrodynamics coupled-cluster at scale: High-performance implementation for complex systems ( Read More )
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FEBRUARY 2, 2026 Journal Article Insights into the oxidation mechanism of vivianite to metavivianite from first-principles calculations ( Read More )
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JANUARY 17, 2026 Report Advanced CO2 Capture Solvent Systems for Dynamic Power Generation: Quarterly Research Performance Progress Report: QR4 (Q4FY24) ( Read More )
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JANUARY 6, 2026 Report Thermodynamics of Tritium Trapping by Point Defects in Intermetallic Al12(TM)2.35 Aluminide Coating Phase ( Read More )
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JANUARY 1, 2026 Journal Article Energy barriers for H2 uptake and release by defects in boron nitride ( Read More )
DECEMBER 30, 2025 Conference Paper Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations ( Read More )
DECEMBER 30, 2025 Report Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization ( Read More )
DECEMBER 30, 2025 Report Leveraging High-resolution Molecular Composition of Soil Organic Matter to Enhance Carbon Cycling Modeling ( 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 18, 2025 Journal Article Evaluating post-fire watershed response to varying burn severity and precipitation regimes using fully-distributed and integrated hydrologic models ( Read More )