MARCH 21, 2026 Journal Article A Fractional Calculus Framework for Open Quantum Dynamics: From Liouville to Lindblad to Memory Kernels ( Read More )
MARCH 5, 2026 Journal Article Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics ( Read More )
MARCH 4, 2026 Journal Article Carboxylic Acid Induced Restructuring of the Fe3O4(001) Surface ( Read More )
MARCH 4, 2026 Report Model Parameter Development for Complex Materials : Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations ( Read More )
FEBRUARY 20, 2026 Report Summary Report from the 2025 Interfaces for Energy and the Environment Conference ( Read More )
FEBRUARY 17, 2026 Journal Article Competition between Hydrogen and Chalcogen Bonding in Homodimers of Chalcogen Hydrides (H2X)2, X = O, S, Se, Te ( Read More )
FEBRUARY 5, 2026 Journal Article Quantum electrodynamics coupled-cluster at scale: High-performance implementation for complex systems ( Read More )
FEBRUARY 2, 2026 Journal Article Preface to “Complexity at Catalytically Relevant Interfaces, Irsee X Symposium sponsored by the Robert Karl Grasselli Foundation, Kloster Irsee, Germany, 6–9 June 2024” ( Read More )
FEBRUARY 2, 2026 Journal Article Insights into the oxidation mechanism of vivianite to metavivianite from first-principles calculations ( Read More )
JANUARY 21, 2026 Journal Article Ru-catalyzed polyethylene hydrogenolysis under quasi-supercritical conditions ( Read More )
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 Mechanistic Insights into Adsorptive and Catalytic Reactions from Controllable Distributions of Metal Cations (Pd, Pt, Ni, Cr, Cu) as [M-OH]+1/1Al or M+2/2Al in Zeolites ( 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 Report Sustainable Tire Production: Catalytic Upgrading of Ethanol into Butadiene (CRADA 636) Abstract ( Read More )
JANUARY 1, 2026 Journal Article Energy barriers for H2 uptake and release by defects in boron nitride ( Read More )
DECEMBER 30, 2025 Report Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization ( Read More )
DECEMBER 30, 2025 Journal Article An investigation of the physical and chemical changes of Pd nanoparticles on carbon supports in response to the release of hydrogen from aqueous formate solutions ( Read More )