MAY 6, 2025 Journal Article Effective Many-body Interactions in Reduced-Dimensionality Spaces Through Neural Network Models ( Read More )
MAY 6, 2025 Journal Article A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer ( Read More )
APRIL 30, 2025 Journal Article Uncertainty Quantification for Neural Network Potential Foundation Models ( Read More )
APRIL 23, 2025 Journal Article Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method ( Read More )
APRIL 23, 2025 Journal Article Capturing many-body correlation effects with quantum and classical computing ( Read More )
APRIL 11, 2025 Journal Article Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions ( Read More )
APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
MARCH 4, 2025 Journal Article Neptunyl Pyrrophen Complexes: Exploring Schiff base chemistry with multidentate acyclic ligands and transuranics ( Read More )
JANUARY 29, 2025 Conference Paper Custom ORIGEN Libraries for Tritium Production in Discrete Burnable Absorbers ( Read More )
JANUARY 15, 2025 Journal Article The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces ( Read More )
JANUARY 15, 2025 Journal Article WFOT: a Wave Function Overlap Tool Between Single- and Multi-Reference Electronic Structure Methods for spectroscopy Simulation ( Read More )
JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
JANUARY 8, 2025 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 26, 2024 Journal Article Review of Iodine Behavior from Nuclear Fuel Dissolution to Environmental Release ( Read More )
DECEMBER 21, 2024 Report Nitrate and Nitrite at Hanford – From Tanks to Natural Attenuation ( Read More )
DECEMBER 18, 2024 Report Strategic Plan: Decrease critical minerals waste through enabling advanced manufacturing techniques ( Read More )