APRIL 17, 2024 Journal Article Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
APRIL 5, 2024 Journal Article Enhanced Transport of TiO2 in Unsaturated Sand and Soil after Release from Biodegradable Plastic during Composting ( Read More )
MARCH 29, 2024 Journal Article Incorporation of actinides into iron (oxyhydr)oxides: a long-term environmental barrier to radionuclide migration ( Read More )
MARCH 28, 2024 Journal Article Relationship Between Isotope Ratios in Precipitation and Stream Water Across Watersheds of the National Ecological Observation Network ( Read More )
MARCH 28, 2024 Journal Article Impacts of permeability heterogeneity and background flow on supercritical CO2 dissolution in the deep subsurface ( Read More )
MARCH 15, 2024 Journal Article Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units ( Read More )
FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )
FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
FEBRUARY 15, 2024 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory ( Read More )
FEBRUARY 15, 2024 Report Joint Inversion of Surface Electrical Resistivity Tomography and Seismic Refraction Data between the 200 Areas ( Read More )
FEBRUARY 15, 2024 Report Using Geophysical Information to Investigate Subsurface Structure within the High-Hydraulic Conductivity Analysis Zone ( Read More )
FEBRUARY 15, 2024 Report Sample Preparation Method for Low-Level Total 129I Measurements by ICP-MS ( Read More )
FEBRUARY 15, 2024 Report An Online Prototype Toolset for Predicting and Optimizing P&T Performance FY23 Status Report ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )
FEBRUARY 15, 2024 Journal Article Using multiple geophysical methods to refine a stratigraphic conceptual site model at a nuclear waste site ( Read More )