APRIL 23, 2026 Journal Article Energy-Conserving Contact Dynamics of Nonspherical Rigid-Body Particles ( Read More )
APRIL 22, 2026 Journal Article STEPs-SOL a Peptoid Force Field Parameterization to Include Solvent Effects ( Read More )
APRIL 16, 2026 Journal Article Mechanistic Insights into Molecular Copper Hydride Catalysis: the Kinetic Stability of CuH Monomers toward Aggregation is a Critical Parameter for Catalyst Performance ( Read More )
APRIL 15, 2026 Journal Article Thiol post-translational modifications modulate allosteric regulation of the OpcA-G6PDH complex through conformational gate control ( Read More )
APRIL 11, 2026 Journal Article Mesocrystal Growth by Oriented Sliding and Attachment of Nanoplates ( Read More )
APRIL 8, 2026 Journal Article Ab Initio Thermodynamics of Ni and Co Incorporation in Mg Hydroxide, Carbonate, and Hydroxycarbonate Minerals ( Read More )
MARCH 21, 2026 Journal Article A Fractional Calculus Framework for Open Quantum Dynamics: From Liouville to Lindblad to Memory Kernels ( Read More )
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 5, 2026 Journal Article Quantum electrodynamics coupled-cluster at scale: High-performance implementation for complex systems ( Read More )
FEBRUARY 2, 2026 Journal Article Insights into the oxidation mechanism of vivianite to metavivianite from first-principles calculations ( 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 Finch: Toxicity Dose Response Curve Prediction of Chemical Compounds and Mixtures ( 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 Report Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization ( Read More )
DECEMBER 30, 2025 Conference Paper Guiding Application Users via Estimation of Computational Resources for Massively Parallel Chemistry Computations ( Read More )