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 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 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article Integrating Risk Assessment Methods for Carbon Storage: A Case Study for the Quest Carbon Capture and Storage Facility ( Read More )
FEBRUARY 15, 2024 Conference Paper Autonomous Inversion of In Situ Deformation Measurement Data for Injection-Induced Stress Change ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( 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 Binding of Radionuclides and Surrogate to 18-Crown-6 Ether by Density Functional Theory ( Read More )
FEBRUARY 15, 2024 Report Simultaneous flow of zero-carbon and conventional fuel liquids through Trans-Alaska Pipeline System - CRADA 573 (Abstract) ( Read More )
FEBRUARY 15, 2024 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
OCTOBER 27, 2023 Journal Article Facile Metal Release from Pore-lining Phases Enables Unique Carbonate Zonation in a Basalt Carbon Mineralization Demonstration ( Read More )
OCTOBER 25, 2023 Journal Article Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface ( Read More )
OCTOBER 10, 2023 Report Graman: Graph Network Based Simulator for Forecasting Molecular Polarizability ( Read More )
SEPTEMBER 22, 2023 Report Ab Initio Simulations of Tritium Diffusion in Al2O and Intermetallic Al12(TM)2.34 Aluminide Coating Phases ( Read More )
SEPTEMBER 19, 2023 Conference Paper Reactive Transport Modeling of Anthropogenic Carbon Mineralization in Stacked Columbia River Basalt Reservoirs ( Read More )
SEPTEMBER 14, 2023 Journal Article A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions ( Read More )
JULY 8, 2023 Report NRAP-Open-IAM Multisegmented Wellbore Reduced-Order Model: Improvement and Quality Assurance ( Read More )