MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 23, 2024 Journal Article Phase field-volumetric lattice Boltzmann model of ion uptake in porous nuclear waste form materials under continuous flow ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Report W-SMART Phase-I Pathway Analysis: Case Study - City of Boston, MA ( Read More )
APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
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 12, 2024 Journal Article Application of the Immobilized Low-Activity Waste Glass Corrosion Model to the Static Dissolution of 24 Statistically-Designed Alkali-Borosilicate Waste Glasses ( Read More )
APRIL 4, 2024 Report Physical and Flow Properties of Glass-Forming Chemicals (V2O5, SnO, SnO2, Cr2O3, FeCr2O4, and ZrSiO4) and Mixtures ( 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 17, 2024 Journal Article Effect of feed composition on the production of off-gases during vitrification of simulated low-activity nuclear waste ( Read More )
FEBRUARY 15, 2024 Report Thermal and Deposition Modeling Update for the Canister Deposition Field Demonstration ( Read More )
FEBRUARY 15, 2024 Report Vitrification of Hanford Tank 241-AP-105 Waste at 7 M Na and Equivalent Simulant ( Read More )
FEBRUARY 15, 2024 Journal Article Microbial interactions with phosphorus containing glasses representative of vitrified radioactive waste ( Read More )
FEBRUARY 15, 2024 Report Cesium Removal from SY-101 Tank Waste Using Crystalline Silicotitanate ( Read More )