scholarly journals New Insight into the Local Structure of Hydrous Ferric Arsenate Using Full-Potential Multiple Scattering Analysis, Density Functional Theory Calculations, and Vibrational Spectroscopy

2016 ◽  
Vol 50 (22) ◽  
pp. 12114-12121 ◽  
Author(s):  
Shaofeng Wang ◽  
Xu Ma ◽  
Guoqing Zhang ◽  
Yongfeng Jia ◽  
Keisuke Hatada
Keyword(s):  
Density Functional Theory ◽  
Multiple Scattering ◽  
Vibrational Spectroscopy ◽  
Local Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Full Potential ◽  
Functional Theory ◽  
Ferric Arsenate ◽  
Insight Into

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5624-5631 ◽  
Author(s):  
Gang Feng ◽  
Gao-Lei Hou ◽  
Hong-Guang Xu ◽  
Zhen Zeng ◽  
Wei-Jun Zheng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lithium Sulfate ◽  
Functional Theory ◽  
Anion Photoelectron Spectroscopy ◽  
Insight Into

Microscopic insight into the dissolution of Li2SO4in water was gained using photoelectron spectroscopy combined with DFT calculations.

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2021 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hydrogen Formation ◽  
Functional Theory ◽  
Insight Into

Cerium suboxide clusters are a recent catalyst class that has received interest for the generation of H<sub>2</sub> from water. Using density functional theory calculations, this work examines the reaction of Ce<sub>2</sub>O<sup>–</sup> clusters with H<sub>2</sub>O. It is shown that the reaction can proceed along both doublet and quartet pathways. In both cases, hydrogen formation is facilitated by intermediate structures featuring bridging hydride and hydroxide ligands. Interestingly, it is shown that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and provides new insight into the reactivity of small lanthanide-based clusters with water.<br>

DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(iv) porphyrin

2020 ◽  
Vol 22 (21) ◽  
pp. 12173-12179
Author(s):  
Zhifeng Ma ◽  
Naoki Nakatani ◽  
Hiroshi Fujii ◽  
Masahiko Hada
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Axial Ligand ◽  
Functional Theory ◽  
Ligand Effects ◽  
Insight Into

The nature of axial ligand effects is revealed by density functional theory calculations, the ability of axial ligand bound to iron is strong, and the reaction is more reactive.

Hydrogen bonding in amylose/DMSO complexes studied by vibrational spectroscopy and density functional theory calculations

2009 ◽  
Vol 40 (9) ◽  
pp. 1110-1116 ◽  
Author(s):  
Alberto Milani ◽  
Nur Aiman Fadel ◽  
Luigi Brambilla ◽  
Mirella Del Zoppo ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory
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