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 )
FEBRUARY 5, 2026 Journal Article Quantum electrodynamics coupled-cluster at scale: High-performance implementation for complex systems ( Read More )
FEBRUARY 2, 2026 Journal Article Modeling the Behavior of Concentrated Aqueous HNO3 Using Machine Learning Interatomic Potentials ( 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 Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory ( Read More )
JANUARY 21, 2026 Journal Article Ru-catalyzed polyethylene hydrogenolysis under quasi-supercritical conditions ( Read More )
JANUARY 20, 2026 Journal Article Reorganization of Water at Aqueous Aluminum Chloride (AlCl3) Interfaces: Vibrational Sum Frequency Generation and Molecular Dynamics Simulations ( 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 1, 2026 Report Sustainable Tire Production: Catalytic Upgrading of Ethanol into Butadiene (CRADA 636) Abstract ( Read More )
DECEMBER 30, 2025 Report A spline-based method to obtain spatially dependent viscosity in confined flows ( 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 )
DECEMBER 30, 2025 Journal Article Investigation of the Iodate Sorption Mechanism by CoAl LDH through Experiments and Ab Initio Molecular Dynamics Simulations ( Read More )
DECEMBER 30, 2025 Journal Article Dual aging pathways of Cu-SSZ-13 SCR catalysts: Hydrothermal vs. sulfur-induced deactivation ( 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 17, 2025 Journal Article Detection of the BICT State in a Borafluorene with High Stokes Shift Fluorescence ( Read More )
DECEMBER 12, 2025 Report REBOUND: Reverse Engineering Bidirectional Outflow Under Non-Equilibrium Diffusion ( Read More )
DECEMBER 12, 2025 Journal Article Tracing long-lived atomic coherences generated via molecular conical intersections ( Read More )
DECEMBER 11, 2025 Journal Article Photodetachment Dynamics and Structural Flexibility of Undercoordinated Iridium Halides IrCln– (n = 3-5): An Experimental and Theoretical Investigation ( Read More )