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 27, 2025 Journal Article Computationally Efficient Models for Aqueous Organic Redox Flow Batteries ( 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 Scatter and Blur Corrections for High-Energy X-Ray Radiography ( 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 )
AUGUST 1, 2025 Journal Article Long-term Decarbonization Impacts on Residential Energy Security across Income Groups and US states ( Read More )
JULY 29, 2025 Journal Article How Demand for and Trade of Construction Materials Affects Greenhouse Gas Emissions ( Read More )
JULY 24, 2025 Journal Article First principles study of molecular hydrogen activation by defects in boron nitride ( Read More )
JULY 8, 2025 Report New NDA Methods for Thorium Fuel Cycle Safeguards: Mid-Project Report ( Read More )
JULY 2, 2025 Journal Article Policy Implications of Net-Zero Emissions: A Multi-Model Analysis of United States Emissions and Energy System Impacts ( 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 21, 2025 Conference Paper Data-driven Modeling for Grid Edge IBRs: A Digital Twin Perspective of User-Defined Models ( Read More )