OCTOBER 19, 2022 Journal Article Effect of Reaction Conditions on the Hydrogenolysis of Polypropylene and Polyethylene into Gas and Liquid Alkanes ( Read More )
OCTOBER 19, 2022 Journal Article Hydrogen Atom Abstraction from an OsII(NH3)2 Complex Generates an OsIV(NH2)2 Complex: Experimental and Computational Analysis of the N-H Bond Dissociation Free Energies and Reactivity ( Read More )
OCTOBER 18, 2022 Journal Article Water defect stabilizes Bi3+ lone-pair electronic state leading to an unusual aqueous hydration structure ( Read More )
OCTOBER 18, 2022 Journal Article Isolated [B2(CN)6]2-: Small Yet Exceptional Stable Nonmetal Dianion ( Read More )
OCTOBER 18, 2022 Journal Article Uncovering Surface Plasmon Optical Resonances in Nanohole Arrays through Interferometric Photoemission Electron Microscopy ( Read More )
OCTOBER 13, 2022 Journal Article Determining Overpotentials for the Oxidation of Alcohols by Molecular Electrocatalysts in Non-aqueous Solvents ( 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 Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters ( 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 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 Implementation and validation of constrained density functional theory forces in the CP2K package ( Read More )
MAY 24, 2022 Journal Article Guanosine Dianions Hydrated by One to Four Water Molecules ( Read More )
MAY 10, 2022 Journal Article Advanced theory and simulation to guide the development of CO2 capture solvents ( Read More )
APRIL 16, 2022 Journal Article Disordered, Sub-Nanometer Ru Structures on CeO2 are Highly Efficient and Selective Catalysts in Polymer Upcycling by Hydrogenolysis ( Read More )
APRIL 13, 2022 Journal Article Particle-based hematite crystallization is invariant to initial particle morphology ( Read More )