DECEMBER 17, 2025 Journal Article Defect Structure in Quantum-Cutting Yb3+-Doped CsPbCl3 Perovskites Probed by X-Ray Absorption and Atomic Pair Distribution Function Analysis ( 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 )
DECEMBER 4, 2025 Journal Article Water, solute, and ion transport in de novo-designed membrane protein channels ( 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 11, 2025 Report Autonomous Synthesis of Metastable Materials Using a Modular Mixed-Flow Reactor ( Read More )
OCTOBER 2, 2025 Journal Article Extending Badger’s Rule. I. The Relationship between Energy and Structure in Hydrogen Bonds ( Read More )
OCTOBER 2, 2025 Journal Article Projector-Based Quantum Embedding Study of Iron Complexes ( 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 28, 2025 Journal Article Probing the Local Coordination Environment of Mononuclear Pd Ions Supported on Ceria using CO Adsorption Infrared Vibrational Spectroscopy ( Read More )
AUGUST 15, 2025 Journal Article Bimetallic IrxPb nanowire networks with enhanced electrocatalytic activity for the oxygen evolution reaction ( 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 )
AUGUST 13, 2025 Journal Article COLUMBUS - An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics ( Read More )
JULY 24, 2025 Journal Article First principles study of molecular hydrogen activation by defects in boron nitride ( Read More )
JULY 12, 2025 Report Imprinted Micelle Integration into a Commercial Platform: Progress Report ( Read More )
JUNE 27, 2025 Journal Article Antiviral discovery using sparse datasets by integrating experiments, molecular simulations, and machine learning ( Read More )