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 4, 2025 Journal Article Morphology, deformations, and photocatalytic activity of thermally treated brookite titanium dioxide thin films ( Read More )
SEPTEMBER 3, 2025 Journal Article The XPS of Pyridine: A Combined Theoretical and Experimental Analysis ( Read More )
AUGUST 21, 2025 Journal Article Electron-Stimulated Formation and Release of Molecular Hydrogen and Oxygen from Boehmite Nanoplatelet Films ( 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 25, 2025 Conference Paper The Influence of Pre-Bonding Humidity on Plasma Treated Carbon Fiber Reinforced Plastics Adhesively Bonded Metal Joints ( Read More )
JULY 24, 2025 Journal Article First principles study of molecular hydrogen activation by defects in boron nitride ( Read More )
JUNE 27, 2025 Journal Article Antiviral discovery using sparse datasets by integrating experiments, molecular simulations, and machine learning ( Read More )
JUNE 19, 2025 Journal Article Exploring the Nexus of Many-Body Theories through Neural Network Techniques: the Tangent Model ( Read More )
MAY 23, 2025 Journal Article Graph Characterization of Higher-Order Structure in Atmospheric Chemical Reaction Mechanisms ( Read More )
MAY 16, 2025 Journal Article Water Flipping and the Oxygen Evolution Reaction on Fe2O3 Nanolayers ( Read More )
MAY 16, 2025 Journal Article Coarse-grained simulation of colloidal self-assembly, cation exchange, and rheology in Na/Ca smectite clay gels ( Read More )
MAY 13, 2025 Journal Article GALIC: Hybrid Multi-Qubitwise Pauli Grouping for Quantum Computing Measurement ( Read More )
MAY 13, 2025 Journal Article Affinity for OH- Produces Four-coordinated Zn2+ Impurities in Hydrated Amorphous Calcium Carbonate ( Read More )
MAY 13, 2025 Journal Article Collision integrals within the Chapman-Enskog theory for a generalized Lennard-Jones potential ( Read More )
MAY 9, 2025 Journal Article Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering ( Read More )
MAY 8, 2025 Journal Article Exceptional Cycling Performance Enabled by Local Structural Rearrangements in Disordered Rocksalt Cathodes ( Read More )