Theoretical calculations for small molecules activation
Selected Publications
Nitrogen reduction to ammonia triggered by heterobimetallic uranium-group 10 metal complexes of phosphinoaryl oxides: A relativistic DFT study. Raza ullah shah Bacha,Dong-Mei Su and Qing Jiang Pan, Molecular Catalysis 525:112345 (2022)
Actinyl-Modified g-C3N4 as CO2 Activation Materials for Chemical Conversion and Environmental Remedy via an Artificial Photosynthetic Route. Raza Ullah Shah Bacha, Li Li, Yuan Ru Guo and Qing Jiang Pan, May 2020Inorganic Chemistry 59,12. (2020)
Inverse Trans Influence in Low-Valence Actinide–Group 10 Metal Complexes of Phosphinoaryl Oxides: A Theoretical Study via Tuning Metals and Donor Ligands. Raza Ullah Shah Bacha, Yan ting Bi, Li Chun-Xuan, Qing Jiang Pan, Inorganic Chemistry 58, 15. (2019)
Atomic uranium modified graphdiyne as catalytic material for hydrogen evolution reaction: An interfacial descriptor led mechanistic study. Raza Ullah Shah Bacha, Hong Xue Cai, Jian Qian Wang, Qing Jiang Pan, August 2020International Journal of Hydrogen Energy 45,46. (2020)
