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 28, 2022 Journal Article The Many-Body Expansion for Metals I: The Alkaline Earth metals Be, Mg, and Ca ( 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 A Resonant Electro-Physical Transmutation Method for Water Purification ( 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 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 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 Implementation and validation of constrained density functional theory forces in the CP2K package ( 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 )
SEPTEMBER 21, 2022 Journal Article Important role of stratospheric injection height for the distribution and radiative forcing of smoke aerosol from the 2019/2020 Australian wildfires ( Read More )
SEPTEMBER 21, 2022 Journal Article A generalized Flory-Stockmayer kinetic theory of connectivity percolation and rigidity percolation of cytoskeletal networks ( Read More )
SEPTEMBER 21, 2022 Journal Article Gas-phase ion-molecule interactions in a collision reaction cell with ICP-MS/MS: Investigations with CO2 as the reaction gas ( Read More )
SEPTEMBER 21, 2022 Journal Article Weakening the N-H Bonds of NH3 Ligands: Triple Hydrogen-Atom Abstraction to form a Chromium(V) Nitride ( Read More )
SEPTEMBER 21, 2022 Journal Article Solvent-Induced Selectivity of Isoprene from Bio-Derived Prenol ( Read More )