OCTOBER 13, 2022 Journal Article Determining Overpotentials for the Oxidation of Alcohols by Molecular Electrocatalysts in Non-aqueous Solvents ( Read More )
OCTOBER 7, 2022 Journal Article Preparation and characterization of model homotopic catalysts: Rh adatoms, nanoparticles, and mixed oxide surfaces on Fe3O4(001) ( Read More )
OCTOBER 6, 2022 Journal Article Hydrogen Bond Arrangements in (H2O)20, 24, 28 Clathrate Hydrate Cages: Optimization and Many-Body Analysis ( Read More )
SEPTEMBER 30, 2022 Journal Article Influence of Intermolecular Interactions on the Infrared Complex Index of Refraction for Binary Liquid Mixtures ( Read More )
SEPTEMBER 28, 2022 Journal Article The Many-Body Expansion for Metals I: The Alkaline Earth metals Be, Mg, and Ca ( Read More )
SEPTEMBER 28, 2022 Journal Article Actinides in Complex Reactive Media: A Combined Ab Initio Molecular Dynamics and Machine Learning Analytics Study of Transuranic Ions in Molten Salts ( Read More )
SEPTEMBER 24, 2022 Journal Article Identification of the mechanism of NO reduction with ammonia (SCR) on zeolite catalysts ( Read More )
SEPTEMBER 24, 2022 Journal Article Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters ( Read More )
SEPTEMBER 21, 2022 Journal Article Implementation and validation of constrained density functional theory forces in the CP2K package ( Read More )
SEPTEMBER 21, 2022 Journal Article Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer ( Read More )
SEPTEMBER 21, 2022 Journal Article Reduced photothermal heating in diamonds enriched with H3 point defects ( Read More )
SEPTEMBER 21, 2022 Journal Article Understanding Metal-Organic Framework Nucleation from a Solution with Evolving Graphs ( Read More )
SEPTEMBER 21, 2022 Journal Article A Classical Model for three-body Interactions in Aqueous Ionic Systems ( Read More )
SEPTEMBER 21, 2022 Journal Article Controlling Reaction Routes in Noble-Metal-Catalyzed Conversion of Aryl Ethers ( Read More )
SEPTEMBER 21, 2022 Journal Article Computational Approaches for XANES, VtC-XES, and RIXS using Linear-Response Time-Dependent Density Functional Theory Based Methods ( Read More )
SEPTEMBER 21, 2022 Journal Article A Resonant Electro-Physical Transmutation Method for Water Purification ( Read More )
SEPTEMBER 21, 2022 Journal Article Solvent-Induced Selectivity of Isoprene from Bio-Derived Prenol ( Read More )
SEPTEMBER 21, 2022 Journal Article Highly Stable and Tunable Peptoid/Hemin Enzymatic Mimetics with Natural Peroxidase-Like Activities ( Read More )
SEPTEMBER 21, 2022 Journal Article Isolation of a Cu-H Monomer Enabled by Remote Steric Substitution of a N-Heterocyclic Carbene Ligand: Stoichiometric Insertion and Catalytic Hydroboration of Internal Alkenes ( Read More )