首页/数据集/Supporting info for DOI:10.1002/ejoc.201300337 (DFT-D3 dispersion corrections)

Supporting info for DOI:10.1002/ejoc.201300337 (DFT-D3 dispersion corrections)

Figshare2016-01-20 更新2026-04-08 收录

催化反应机理计算

DFT色散校正

数据链接：

https://figshare.com/articles/dataset/Supporting_info_for_DOI_10_1002_ejoc_201300337/1541140/23 数据链接链接失效反馈

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资源简介：

Inputs and outputs for the computation of dispersion effects on the intermediates involved in BBr3-catalyzed ether cleavage

应用场景：

创建时间：

2015-09-16

催化反应机理计算

量子模拟

DFT studies have been conducted for the direct benzylic C(sp3)–H alkylation of alkylpyridines with olefins catalyzed by a cationic half-sandwich yttrium alkyl complex. It has been found that, in the

NIAID Data Ecosystem60

Chlorinated Cubane-1,4-dicarboxylic Acids

高张力分子合成

催化反应机理计算

Herein, we report radical chlorination of cubane-1,4-dicarboxylic acid leading preferentially to one monochlorinated cubane dicarboxylate (ca. 70%) that is accompanied by four dichlorinated derivative

Figshare2023-02-01 更新40

Understanding the Selectivity of Selective Oxidation of Propane to Acrylic Acid on a Mo–Te–Nb–O M1 Catalyst Using Density Functional Theory

催化反应机理计算

选择性氧化催化剂设计

In this work, we have performed a quantum chemical investigation for the selective oxidation of propane toward acrylic acid on the M1 phase of a mixed metal oxide (MMO) catalyst, consisting of Mo–Te–N

Figshare2026-02-08 更新20

DFT Investigation of Suzuki–Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst

催化反应机理计算

有机合成方法

Aryl sulfamates are valuable electrophiles for cross-coupling reactions because they can easily be synthesized from phenols and can act as directing groups for C–H bond functionalization prior to cros

NIAID Data Ecosystem50

Determination of the Mechanism and True Catalyst in CO2 Hydroboration Catalyzed by the Low-Valent Magnesium(I) Dimer: A Computational Study

催化反应机理计算

CO2氢硼化催化

CO2 hydroboration is an important method of CO2 conversion. Developing low-cost and environmentally friendly metal catalysts that can facilitate valuable chemical transformations is of great significa

Figshare2026-02-26 更新30

Supporting info for DOI:10.1002/ejoc.201300337 (DFT-D3 dispersion corrections)

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