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 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 )
AUGUST 1, 2025 Journal Article Air Quality and Comfort Constrained Energy Efficient Operation of Multi-Zone Buildings ( Read More )
AUGUST 1, 2025 Journal Article Active and transfer learning with partially Bayesian neural networks for materials and chemicals ( 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 23, 2025 Conference Paper A New Simple-to-Configure Self-Perturbing Multivariable Extremum-Seeking Controller ( Read More )
MAY 16, 2025 Conference Paper Energy Saving Estimation of ASHRAE Guideline 36 Supervisory Setpoint Reset Controls in a Commercial Large Office Building ( Read More )
MAY 13, 2025 Journal Article GALIC: Hybrid Multi-Qubitwise Pauli Grouping for Quantum Computing Measurement ( 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 Understanding and Removing FIB Artifacts in Metallic TEM Samples Using Flash Electropolishing ( Read More )
MAY 6, 2025 Journal Article A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer ( Read More )