Raw_Data_and_atomic_coordinates

NIAID Data Ecosystem2026-03-12 收录

催化反应机理

原子级结构表征

数据链接：

https://figshare.com/articles/dataset/Raw_Data_and_atomic_coordinates/16437717 数据链接链接失效反馈

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资源简介：

Manuscript title: Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal-graphene interfaces Published in Nature Catalysis

创建时间：

2021-09-30

Carbon–Oxygen Bond Activation in Esters by Platinum(0): Cleavage of the Less Reactive Bond

酯的C-O键活化

催化反应机理

Reaction of Pt(dippe)(NBE)2 (NBE = norbornene) with a variety of esters leads to a product in which the less reactive C–O bond is cleaved to give Pt(dippe)(O2CR)(R′). A further disproportionation

NIAID Data Ecosystem40

The Relationship between Enzyme Conformational Change, Proton Transfer, and Phosphoryl Transfer in β‑Phosphoglucomutase

催化反应机理

磷酸基转移动力学

Molecular details for the timing and role of proton transfer in phosphoryl transfer reactions are poorly understood. Here, we have combined QM models, experimental NMR measurements, and X-ray structur

NIAID Data Ecosystem30

A3 geometry

催化反应机理

分子几何结构

The geometry file of the stable intermediate A3 in the catalytic reaction network of SABRE. It was obtained from electronic structure calculations at PBE+TS level of density functional theory through

Figshare2020-12-02 更新20

Palladium-Catalyzed Cross-Coupling Reactions with Fluorinated Substrates: Mechanistic Insights into the Undesired Hydrodehalogenation of Aryl Halides

催化反应机理

氟化底物偶联

We report here that the undesired hydrodehalogenation in cross-coupling reactions with fluorinated substrates involves water as a possible hydrogen source. Moreover, the product distribution (hydrodeh

NIAID Data Ecosystem30

Multiple Transformations of 2‑Alkynyl-1,8-bis(dimethylamino)naphthalenes into Benzo[ g ]indoles. Pd/Cu-Dependent Switching of the Electrophilic and Nucleophilic Sites in Acetylenic Bond and a Puzzle of Porcelain Catalysis

催化反应机理

有机电环化反应

By means of Sonogashira reaction, a series of 2-alkynyl- and 2,7-dialkynyl derivatives of 1,8-bis(dimethylamino)naphthalene (“proton sponge”) have been obtained from the corresponding iodides. It w

NIAID Data Ecosystem30

Raw_Data_and_atomic_coordinates

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