MAY 10, 2024 Journal Article Protonation Stimulates the Layered to Rock Salt Phase Transition of Ni-rich Sodium Cathodes ( Read More )
MAY 10, 2024 Journal Article First principles simulations of MgO (100) surface hydration at ambient conditions ( Read More )
MAY 1, 2024 Journal Article Tailoring solvation solvent in localized high-concentration electrolytes for lithium||sulfurized polyacrylonitrile batteries ( Read More )
MAY 1, 2024 Journal Article In-situ Electrochemical Optical Techniques in the Investigation of Lithium Interfacial Phenomena with a Liquid and a Solid-State Electrolyte ( Read More )
APRIL 30, 2024 Conference Paper FASDA: An FPGA-Aided, Scalable and Distributed Accelerator for Range-Limited Molecular Dynamics ( Read More )
APRIL 26, 2024 Journal Article Synergistically Stabilizing Zinc Anodes by Molybdenum Dioxide Coating and Tween 80 Electrolyte Additive for High-Performance Aqueous Zinc-Ion Batteries ( Read More )
APRIL 26, 2024 Journal Article Proton Relay for the Rate Enhancement of Electrochemical Hydrogen Reactions at Heterogeneous Interfaces ( Read More )
APRIL 20, 2024 Conference Paper Enabling Scalable VQE Simulation on Leading HPC Systems ( Read More )
APRIL 20, 2024 Journal Article G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions ( Read More )
APRIL 20, 2024 Journal Article Tuning and high throughput experimental screening of eutectic electrolytes with co-solvents for redox flow batteries ( Read More )
APRIL 20, 2024 Journal Article Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory ( Read More )
APRIL 17, 2024 Journal Article Improving Cycling Performance of Anode-Free Lithium Batteries by Pressure and Voltage Control ( Read More )
APRIL 17, 2024 Journal Article Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties ( Read More )
APRIL 13, 2024 Journal Article Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry ( Read More )
APRIL 11, 2024 Journal Article In Situ Observation of the Atomic Shuffles during the {112 ¯1} Twinning in Hexagonal Close-Packed Rhenium ( Read More )
APRIL 5, 2024 Journal Article Correlations between molecular structure, solvation topology, and transport properties of aqueous organic flow battery electrolyte solutions ( Read More )
APRIL 5, 2024 Book Chapter Chapter 14: Surface plasmon resonance enhanced artificial photosynthesis of chemical fuels for energy storage ( Read More )
MARCH 28, 2024 Journal Article Localized high-concentration electrolytes get more localized through micelle-like structures ( Read More )
MARCH 15, 2024 Journal Article Acceleration of Graph Neural Network-based Prediction Models in Chemistry via Co-design Optimization on Intelligence Processing Units ( Read More )
FEBRUARY 22, 2024 Journal Article Erratum Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4) [J. Chem. Phys. 156, 244303 (2022)] ( Read More )