| High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation | Nano Letters | 2021 | 66 |
| Ni/Mo Bimetallic-Oxide-Derived Heterointerface-Rich Sulfide Nanosheets with Co-Doping for Efficient Alkaline Hydrogen Evolution by Boosting Volmer Reaction | Small | 2021 | 32 |
| The role of chalcogen vacancies for atomic defect emission in MoS | Nature Communications | 2021 | 20 |
| Ultralow Thermal Conductivity in Two-Dimensional MoO | Nano Letters | 2021 | 16 |
| Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics | Journal of the American Chemical Society | 2021 | 15 |
| Self-Consistent Potential Correction for Charged Periodic Systems | Physical Review Letters | 2021 | 14 |
| Unravelling Photoinduced Interlayer Spin Transfer Dynamics in Two-Dimensional Nonmagnetic-Ferromagnetic van der Waals Heterostructures | Nano Letters | 2021 | 9 |
| Hydroxyl-Boosted Nitrogen Reduction Reaction: The Essential Role of Surface Hydrogen in Functionalized MXenes | ACS Applied Materials & Interfaces | 2021 | 9 |
| Advances in Electrochemical Ammonia Synthesis Beyond the Use of Nitrogen Gas as a Source | ChemPlusChem | 2021 | 9 |
| Quantum chemical modeling of molecules under pressure | International Journal of Quantum Chemistry | 2021 | 8 |
| Stacking Engineering: A Boosting Strategy for 2D Photocatalysts | Journal of Physical Chemistry Letters | 2021 | 7 |
| Fully Quantum Modeling of Exciton Diffusion in Mesoscale Light Harvesting Systems | Materials | 2021 | 7 |
| Intermolecular conical intersections in molecular aggregates | Nature Nanotechnology | 2021 | 7 |
| Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials | Journal of Physical Chemistry Letters | 2021 | 7 |
| Tuning magnetism at the two-dimensional limit: a theoretical perspective | Nanoscale | 2021 | 6 |
| Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling | Journal of Materials Chemistry C | 2021 | 6 |
| Principles of Fibrinogen Fiber Assembly In Vitro | Macromolecular Bioscience | 2021 | 5 |
| Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields | Journal of Chemical Theory and Computation | 2021 | 5 |
| Modeling Molecules under Pressure with Gaussian Potentials | Journal of Chemical Theory and Computation | 2021 | 5 |
| Curvature Constrained Splines for DFTB Repulsive Potential Parametrization | Journal of Chemical Theory and Computation | 2021 | 5 |
| Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS Heterostructure | Nano Letters | 2021 | 4 |
| Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach | Journal of Physical Chemistry C | 2021 | 4 |
| Activity and Mechanism Mapping of Photocatalytic NO Conversion on the Anatase TiO(101) Surface | Journal of Physical Chemistry Letters | 2021 | 4 |
| Robust Giant Magnetoresistance in 2D Van der Waals Molecular Magnetic Tunnel Junctions | ACS Applied Materials & Interfaces | 2021 | 3 |
| The spin-orbit interaction controls photoinduced interfacial electron transfer in fullerene-perovskite heterojunctions: Cversus C | Physical Chemistry Chemical Physics | 2021 | 3 |
