Kaiyi Weng

Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction

Peng Zhang, Neng Li, Jizhou Jiang, 2021, npj Computational Materials.

Highly Sensitive and Selective Gas Sensor Using Heteroatom Doping Graphdiyne: A DFT Study

Arramel, Xiujian Zhao, Peng Zhang, 2021, Advanced Electronic Materials.

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

Zuhao Shi, Neng Li, Kaiyi Weng, 2022, Molecules.

Highly NH3 Sensitive and Selective Ti3C2O2-Based Gas Sensors: A Density Functional Theory-NEGF Study

Neng Li, Jiahe Peng, A. Arramel, 2023, ACS omega.