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On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents

B2FIND2026-04-11 收录

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https://b2find.eudat.eu/dataset/29b6b8ca-3a42-56d9-90c8-7d63db62d87f 数据链接链接失效反馈

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In this record we provide the data to support our recent finding on surface catalyzed cycloaromatization. Immobilization of organic building blocks on metal surfaces and their...

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反应-扩散模型

Standing waves are a special type of spatio-temporal pattern observed in the CO oxidation reaction on Pt(110). We present new experimental data that indicate the important role played by the formation

NIAID Data Ecosystem140

Binary Approach to Ternary Cluster Expansions: NO–O–Vacancy System on Pt(111)

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簇展开方法

Cluster expansions (CEs) provide an exact framework for representing the configurational energy of interacting adsorbates at a surface. Coupled with Monte Carlo methods, they can be used to predict bo

NIAID Data Ecosystem60

Data for: "Direct and solvent-free amide bond formation catalyzed by anatase-TiO 2 (101) surface: insight from modeling"

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酰胺键形成机理

Metadynamics trajectory describing the reaction path for the direct and solvent-free amide bond formation process between gas-phase methylamine and TiO2-adsorbed formic acid. The trajectory is in the

DataCite Commons2024-11-13 更新60

Understanding High-Temperature Chemical Reaction on Metal Surface: A Case Study on Equilibrium Concentration and Diffusivity of CxHy on Cu(111) Surface

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分子动力学势函数训练

potential and training set for CxHy on Cu(111) surface

NIAID Data Ecosystem90

Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study

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氢能材料计算设计

Density functional theory calculations were employed to investigate the {001}, {011} and {111} surfaces of this iron thio-spinel material, as well as the production of hydrogen ad-atoms from the disso

DataCite Commons2024-12-05 更新60

On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents

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