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 )
FEBRUARY 20, 2024 Journal Article Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model ( Read More )
FEBRUARY 15, 2024 Journal Article Simultaneous Single Crystal Growth and Segregation of Ni-Rich Cathode Enabled by Nanoscale Phase Separation for Advanced Lithium-Ion Batteries ( Read More )
FEBRUARY 15, 2024 Journal Article Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory ( Read More )
FEBRUARY 15, 2024 Journal Article Carbon Coating Influence on the Formation of Percolating Electrode Networks for Silicon Anodes ( Read More )
FEBRUARY 15, 2024 Journal Article Evaluating Uncertainty-Based Active Learning for Accelerating the Generalization of Molecular Property Prediction ( Read More )
FEBRUARY 15, 2024 Journal Article Ball-milling Enabled Fe2.4+ to Fe3+ Redox Reaction in Prussian Blue Materials for Long-life Aqueous Sodium-ion Batteries ( Read More )
FEBRUARY 15, 2024 Journal Article A Perspective on Sustainable Computational Chemistry Software Development and Integration ( Read More )