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 )
MAY 9, 2024 Journal Article A Versatile Pressure-cell design for studying ultrafast molecular-dynamics in supercritical fluids using coherent multi-pulse X-ray scattering ( Read More )
MAY 3, 2024 Journal Article Importance of Standard Terminology in Surface Chemical Analysis: ISO 18115-1:2023, General Terms and Terms used in Spectroscopy ( 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 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 Visualizing Uranium Crystallization from Melt: Experiment-Informed Phase Field Modeling and Machine Learning ( 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 Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding ( Read More )
APRIL 13, 2024 Journal Article Organic Molecules Mimic Alkali Metals Enabling Spontaneous Harpoon Reactions with Halogens ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
MARCH 30, 2024 Journal Article Probing Local Optical Fields via Ultralow Frequency Raman Scattering from a Corrugated Probe ( Read More )
MARCH 29, 2024 Report Enhanced Tritium Retention in LiAlO2 Pellets via Engineered Glazes: Tritium Science Project ( Read More )
MARCH 28, 2024 Journal Article Simultaneous Optimization of Nuclear-Electronic Orbitals ( Read More )
MARCH 27, 2024 Journal Article Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy ( Read More )