We proposed and implemented a combined molecular dynamics and coordinate driving(MD/CD)method for automatically searching multi-step reaction pathways of ch
Metal cocatalysts are widely utilized for enhancing photocatalytic conversion.In TiO2-based photocatalysts,a wide range of metals dispersed on TiO2 surfaces
Van der Waals interactions are ubiquitous in the world,and have been recognized as critical to most important properties of natural matters including protei
Spectroscopic techniques are nowadays the most advanced tools playing a prominent role in the experimental investigation of static and dynamic properties of
Glycine is an example of flexible molecule,with three torsional degrees of freedom leading to the eight stable local minima structures and a variety of tran
Isolated or supported metal oxides nanostructures are widely used as catalysts to facilitate many important processes.However,the knowledge of the variation
The development of synthetic techniques has enabled synthesis and characterization of a series of mono and bis-uranyl complexes of octadentate polypyrrolic
DFT calculations were conducted to pursue deeper understandings on the mechanism and the explicit role of trace water in the DBU-catalyzed β-amination of N