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 Tracking nitrite’s deviation from Stokes-Einstein predictions with pulsed field gradient 15N NMR spectroscopy ( Read More )
APRIL 20, 2024 Journal Article Incorporation of rare earth elements Sc, Y and La into gibbsite ( 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 17, 2024 Journal Article Silver-decorated palladium on carbon catalyst for enhanced ammonium formate dehydrogenation ( Read More )
APRIL 17, 2024 Journal Article Insertion Reactions and Structural Studies of [(NHC)CuH]2 with Nitrogen-Based Substrates ( Read More )
APRIL 16, 2024 Journal Article Maximum and Comparative Efficiency Calculations for Integrated Capture and Electrochemical Conversion CO2 ( Read More )
APRIL 16, 2024 Journal Article Ru/MgO catalyst with dual Ru structure sites for efficient CO production from CO2 hydrogenation ( Read More )
APRIL 13, 2024 Journal Article One-Step Synthesis and Operando Electrochemical Impedance Spectroscopic Characterization of Heterostructured MoP-Mo2N Electrocatalysts for Stable Hydrogen Evolution Reaction ( Read More )
APRIL 13, 2024 Journal Article Homologous acetone carboxylases strictly select Fe(II) or Mn(II) as the catalytic cofactor ( 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 13, 2024 Journal Article Facet-Dependent Dispersion and Aggregation of Aqueous Hematite Nanoparticles ( Read More )
APRIL 13, 2024 Journal Article Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding ( 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 )
APRIL 12, 2024 Journal Article Dirigent isoflavene-forming PsPTS2: 3D Structure, stereochemical and kinetic characterization comparison with pterocarpan-forming PsPTS1 homolog in pea ( Read More )
APRIL 11, 2024 Journal Article Standoff trace explosives vapor detection at meter distances ( Read More )