JANUARY 17, 2026 Report Advanced CO2 Capture Solvent Systems for Dynamic Power Generation: Quarterly Research Performance Progress Report: QR4 (Q4FY24) ( Read More )
JANUARY 9, 2026 Journal Article The Many-Body Expansion for Metals: II. Nonadditive terms in clusters comprised of metals with ns1, ns2 and ns2p1 configurations ( Read More )
JANUARY 8, 2026 Report Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures ( Read More )
JANUARY 6, 2026 Report Thermodynamics of Tritium Trapping by Point Defects in Intermetallic Al12(TM)2.35 Aluminide Coating Phase ( Read More )
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 20, 2025 Journal Article Confinement-controlled selective CO2 insertion into a dicopper dihydride core: A multiscale mechanistic study ( Read More )
DECEMBER 20, 2025 Journal Article A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits ( 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 12, 2025 Journal Article Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations ( 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 Extending Badger’s Rule. I. The Relationship between Energy and Structure in Hydrogen Bonds ( 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 )