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 Conference Paper The SODA Approach: Leveraging High-Level Synthesis for Hardware/Software Co-design and Hardware Specialization: Invited ( 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 Conference Paper A Length Adaptive Algorithm-Hardware Co-design of Transformer on FPGA Through Sparse Attention and Dynamic Pipelining ( 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 Conference Paper Towards Superior Software Portability with SHAD and HPX C++ Libraries ( Read More )
SEPTEMBER 21, 2022 Journal Article Understanding Metal-Organic Framework Nucleation from a Solution with Evolving Graphs ( Read More )
SEPTEMBER 21, 2022 Conference Paper ASAP: Automatic Synthesis of Area-Efficient and Precision-Aware CGRAs ( 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 )
SEPTEMBER 21, 2022 Journal Article Deep Learning to Estimate Permeability using Geophysical Data ( Read More )