3 citations · 4 across the 3 of their papers we have counts for
4 papers
Unveiling the Regulatory Factors for Phase Transitions in Zeolitic Imidazolate Frameworks: A High-Throughout Calculations and Data Mining
Zuhao Shi, Bin Liu, Yuanzheng Yue +2
Recently, there have been significant advancements in the study of Metal-Organic Frameworks (MOFs), particularly in the discovery of glassy states in zeolitic imidazolate framework…
Unraveling Medium-Range Order and Melting Mechanism of ZIF-4 under High Temperature
Zuhao Shi, Bin Liu, Yuanzheng Yue +2
Glass formation in Zeolitic Imidazolate Frameworks (ZIFs) has garnered significant attention in the field of Metal-Organic Frameworks (MOFs) in recent years. Numerous works have be…
Quantum chemical calculations to elucidate the electronic and elastic properties of topologically equivalent metal organic frameworks
Mo Xiong, Neng Li, George Neville Greaves +2
We have theoretically investigated the elastic properties of three topologically identical zeolitic imidazolate frameworks: ZIF-4, ZIF-62 and TIF-4, by means of ab initio calculati…
d2, d3, and d4 M3C2 Transition Metal Carbides (MXenes) as Catalysts for CO2 Conversion into Hydrocarbon Fuels: A Mechanistic and Pre-dictive DFT Study
Neng Li, Luis Miguel Azofra, Xingzhu Chen +3
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical ca…