OCTOBER 18, 2022 Journal Article Water defect stabilizes Bi3+ lone-pair electronic state leading to an unusual aqueous hydration structure ( Read More )
OCTOBER 13, 2022 Journal Article Determining Overpotentials for the Oxidation of Alcohols by Molecular Electrocatalysts in Non-aqueous Solvents ( Read More )
OCTOBER 13, 2022 Journal Article Emerging themes and future directions of multi-sector nexus research and implementation ( 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 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 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 Implementation and validation of constrained density functional theory forces in the CP2K package ( 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 Contrasting Responses of Hailstorms to Anthropogenic Climate Change in Different Synoptic Weather Systems ( Read More )
SEPTEMBER 21, 2022 Journal Article Integrating air quality and health considerations into power sector decarbonization strategies ( 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 Typology for Characterizing Human Action in MultiSector Dynamics Models ( 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 )