MARCH 4, 2026 Report Model Parameter Development for Complex Materials : Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations ( Read More )
FEBRUARY 20, 2026 Report Summary Report from the 2025 Interfaces for Energy and the Environment Conference ( Read More )
FEBRUARY 17, 2026 Journal Article Competition between Hydrogen and Chalcogen Bonding in Homodimers of Chalcogen Hydrides (H2X)2, X = O, S, Se, Te ( Read More )
FEBRUARY 7, 2026 Journal Article Assessing the Impact of Measurement Precision on Metabolite Identification Probability in Multidimensional Mass Spectrometry-Based, Reference-Free Metabolomics ( 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 Retrobiosynthesis of unnatural lactams via reprogrammed polyketide synthase ( Read More )
FEBRUARY 2, 2026 Journal Article Insights into the oxidation mechanism of vivianite to metavivianite from first-principles calculations ( 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 )
FEBRUARY 2, 2026 Journal Article Integrating N-glycan and CODEX imaging reveal cell-specific protein glycosylation in healthy human lung ( Read More )
FEBRUARY 2, 2026 Journal Article Modeling the Behavior of Concentrated Aqueous HNO3 Using Machine Learning Interatomic Potentials ( 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 17, 2026 Journal Article Boron isotopic analysis in bulk silicate materials using the Neoma MS/MS MC-ICP-MS ( Read More )
JANUARY 17, 2026 Report Advanced CO2 Capture Solvent Systems for Dynamic Power Generation: Quarterly Research Performance Progress Report: QR4 (Q4FY24) ( Read More )
JANUARY 9, 2026 Journal Article The Many-Body Expansion for Metals: II. Nonadditive terms in clusters comprised of metals with ns1, ns2 and ns2p1 configurations ( Read More )
JANUARY 8, 2026 Report Ranking Biological Features in Soil-Based Microbial Multi-Omics Data with Integration Modeling ( Read More )
JANUARY 8, 2026 Report Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures ( Read More )
JANUARY 7, 2026 Journal Article Paired neural network for matching experimental and predicted infrared spectra ( Read More )
JANUARY 6, 2026 Report Thermodynamics of Tritium Trapping by Point Defects in Intermetallic Al12(TM)2.35 Aluminide Coating Phase ( Read More )
JANUARY 1, 2026 Journal Article Energy barriers for H2 uptake and release by defects in boron nitride ( Read More )
DECEMBER 30, 2025 Conference Paper Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations ( Read More )