Area of research
Biomedical Engineering · Atomic and Molecular Physics, and Optics
Research interest
Research interests include Materials science, Chemistry, Lignin, Catalysis, Biorefinery, and Heterojunction.
Promoting Electrochemical Reactions with Dual‐Atom Catalysts for High‐Rate Lithium–Sulfur Batteries
Li<sub>1.6</sub>AlCl<sub>3.4</sub>S<sub>0.6</sub>: a low-cost and high-performance solid electrolyte for solid-state batteries
Li<sub>3.6</sub>In<sub>7</sub>S<sub>11.8</sub>Cl: an air- and moisture-stable superionic conductor
Time-Dependent Orbital-Free Density Functional Theory: A New Development of the Dynamic Kinetic Energy Potential
Electronic Spin Alignment within Homologous NiS<sub>2</sub>/NiSe<sub>2</sub> Heterostructures to Promote Sulfur Redox Kinetics in Lithium‐Sulfur Batteries
Interfacial regulation <i>via</i> configuration screening of a disodium naphthalenedisulfonate additive enabled high-performance wide-pH Zn-based batteries
Superionic Conduction in K<sub>3</sub>SbS<sub>4</sub> Enabled by Cl‐Modified Anion Lattice
Sliceable, Moldable, and Highly Conductive Electrolytes for All-Solid-State Batteries
High-Quality Local Pseudopotentials for Metals
Tailoring Ion Transport in Li<sub>3‐3y</sub>Ho<sub>1+y</sub>Cl<sub>6‐x</sub>Br<i><sub>x</sub></i> via Transition‐Metal Free Structural Planes and Charge Carrier Distribution
Predicting the potential distribution of <i>Taxus cuspidata</i> in northeastern China based on the ensemble model
Exchange–correlation potential built on the derivative discontinuity of electron density
Superionic Conduction in K<sub>3</sub>SbS<sub>4</sub> Enabled by Cl‐Modified Anion Lattice
Effect of electron- and hole-doping on properties of kagomé-lattice ferromagnet Fe<sub>3</sub>Sn<sub>2</sub>
Utilization of guaiacol-based deep eutectic solvent for achieving a sustainable biorefinery
Mechanistic insights into morphological and chemical changes during benzenesulfonic acid pretreatment and simultaneous saccharification and fermentation process for ethanol production
Hydroxyaromatic Fluorophores
Efficient Embedded Cluster Density Approximation Calculations with an Orbital-Free Treatment of Environments
Recyclable deep eutectic solvent coupling sodium hydroxide post-treatment for boosting woody/herbaceous biomass conversion at mild condition
Thiazol-2-thiolate-Bridged Binuclear Platinum(II) Complexes with High Photoluminescence Quantum Efficiencies of up to Near Unity
Large Impact of Approximate Exchange-Correlation Functionals on Modeling the Water Gas Shift Reaction on Copper
Microscopic Insights into the Reconstructive Phase Transition of KNaNbOF<sub>5</sub> with <sup>19</sup>F NMR Spectroscopy
Wavelength‐decomposition‐based embedded cluster density approximation for systems with nonlocal electron correlation
Embedding non-collinear two-component electronic structure in a collinear quantum environment
Analytical energy gradient for the embedded cluster density approximation
Embedded cluster density approximation for systems with nonlocal electron correlation
Accuracy of Density Functional Theory for Predicting Kinetics of Methanol Synthesis from CO and CO<sub>2</sub> Hydrogenation on Copper
Embedded Cluster Density Approximation for Exchange–Correlation Energy: A Natural Extension of the Local Density Approximation
Embedding Methods in Materials Discovery
Theoretical prediction of a graphene-like structure of indium nitride: A promising excellent material for optoelectronics