SEPTEMBER 19, 2024 Journal Article QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction ( Read More )
AUGUST 2, 2024 Journal Article Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation ( Read More )
AUGUST 2, 2024 Journal Article Intergranular Corrosion of Ni-30Cr in High-Temperature Hydrogenated Water after Removing Surface Passivating Film ( Read More )
AUGUST 2, 2024 Journal Article Leveraging Curvature on N-Doped Carbon Materials for Hydrogen Storage ( Read More )
JULY 31, 2024 Journal Article Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics ( Read More )
JULY 31, 2024 Journal Article Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions ( Read More )
JULY 26, 2024 Journal Article Role of Surface Features on the Initial Dissolution of CH3NH3PbI3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study ( Read More )
JULY 26, 2024 Journal Article Structural chemistry of penta- and hexanitrato thorium(iv) complexes isolated using n-h donors ( Read More )
JULY 26, 2024 Journal Article Ion Irradiation and Examination of Additive Friction Stir Deposited 316 Stainless Steel ( Read More )
JULY 26, 2024 Journal Article Systematic study of solid-state U(VI) photoreactivity: Long-lived radicalization and electron transfer in uranyl tetrachloride ( Read More )
MAY 14, 2024 Report Analyze the Composition of Materials Through the Use of Characterization Instruments - CRADA 621 (Abstract) ( Read More )
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 26, 2024 Journal Article Expanding the Transuranic Metal-Organic Framework Portfolio: The Optical Properties of Americium (III) MOF-76 ( 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 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )