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 Thermodynamic Investigation of the NaCl-KCl Salt System from 25 to 950oC ( 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 Report Communications Plan for the Radiochemical Processing Laboratory Life Extension Plan ( 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 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
NOVEMBER 15, 2023 Journal Article Advancing Radioactive Material Research Method: the Development of a Novel in situ Particle-attached Microfluidic Electrochemical Cell ( Read More )
NOVEMBER 10, 2023 Journal Article Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory ( Read More )
NOVEMBER 8, 2023 Journal Article Insights into radiation resistance of titanium alloys from displacement cascade simulations ( 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 25, 2023 Report Dose Rate Effects on Degradation of Nuclear Power Plant Electrical Cable Insulation at a Common Dose ( Read More )
OCTOBER 12, 2023 Journal Article Electric Field Gradients at Rubidium Sites in Rubidium Uranyl Nitrate and Quadrupole Moments in 85Rb and 87Rb ( 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 Journal Article Determining the Tensile Strength of Fuel Surrogate TRISO-coated Particle Buffer, IPyC, and Buffer-IPyC Interlayer Regions ( Read More )