MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 10, 2024 Journal Article Complexation of heavy metal cations with imidazolium ionic liquids lowers their reduction energy: implications for electrochemical separations ( 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 )
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 23, 2024 Report Unrealized Critical Lanthanide Extraction from Sea Algae Mining (UNCLE SAM): Domestic production of critical minerals from seawater ( 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 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 )
APRIL 12, 2024 Journal Article Unraveling the Role of Solvation and Ion Valency on Redox-Mediated Electrosorption through in situ Neutron Reflectometry and Ab initio Molecular Dynamics ( Read More )
MARCH 30, 2024 Journal Article Probing Local Optical Fields via Ultralow Frequency Raman Scattering from a Corrugated Probe ( 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 )
MARCH 27, 2024 Journal Article Temperature Dependence of Nuclear Quadrupole Resonance and the Observation of Metal-Ligand Covalency in Actinide Complexes: 35Cl in Cs2UO2Cl4 ( Read More )