Jiande Gu
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View article: Co and Ni single sites on the (111)<sub><i>n</i></sub> surface of γ-Al<sub>2</sub>O<sub>3</sub> – a periodic boundary DFT study
Co and Ni single sites on the (111)<sub><i>n</i></sub> surface of γ-Al<sub>2</sub>O<sub>3</sub> – a periodic boundary DFT study Open
Coordination of Co and Ni single-atom on the most active tri-coordinated Al/Metal single-site (111) n surface of γ-Al 2 O 3 leads to stable electron configuration of d 7 for Co and d 8 for Ni on the surface of γ-Al 2 O 3 .
View article: The crucial roles of guest water in a biocompatible coordination network in the catalytic ring-opening polymerization of cyclic esters: a new mechanistic perspective
The crucial roles of guest water in a biocompatible coordination network in the catalytic ring-opening polymerization of cyclic esters: a new mechanistic perspective Open
A new ring-opening polymerization mechanism is unveiled based on synergistic catalysis involving Brønsted and Lewis acid centers in a coordination framework.
View article: Structure and Energetics of (111) Surface of γ-Al<sub>2</sub>O<sub>3</sub>: Insights from DFT Including Periodic Boundary Approach
Structure and Energetics of (111) Surface of γ-Al<sub>2</sub>O<sub>3</sub>: Insights from DFT Including Periodic Boundary Approach Open
The (111) surface of γ-alumina has been reexamined, and a new (111) surface model has been suggested. The local structure of this new surface of γ-alumina, (111)n, has been optimized by the density functionals along with the full electron …
View article: CCDC 1505979: Experimental Crystal Structure Determination
CCDC 1505979: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor
Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor Open
Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory a…