MAY 14, 2024 Report ICP-MS For Analysis of Lithium Isotopic Ratios in Materials Highly Enriched in 7Li - CRADA 626 (Abstract) ( Read More )
MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 2, 2024 Journal Article A multi-collector ICP-MS method for quantification of plutonium, uranium, and americium in hair and nails of occupationally or medically exposed individuals ( 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 Resolving metal binding properties within subunits of a multimeric enzyme Mnx by surface induced dissociation and native ion mobility mass spectrometry ( 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 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 18, 2024 Journal Article Applying Multimodal Mass Spectrometry to Image Tumors Undergoing Ferroptosis Following In Vivo Treatment with a Ferroptosis Inducer ( 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 )
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 )
MARCH 12, 2024 Journal Article The importance of ion kinetic energy for interference removal in ICP-MS/MS ( 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 15, 2024 Book Chapter High-Field Nuclear Magnetic Resonance (NMR) Spectroscopy ( Read More )
FEBRUARY 15, 2024 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
FEBRUARY 15, 2024 Report Algorithms and file structures to enhance software workflows for ion mobility mass spectrometry (IM-MS) - CRADA 410 (Abstract) ( Read More )