DFT calculation files

NIAID Data Ecosystem2026-03-12 收录

计算催化反应模拟

沸石催化

数据链接：

https://figshare.com/articles/dataset/DFT_calculation_files/13726414 数据链接链接失效反馈

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资源简介：

DFT calculation output files for "Highly selective skeletal isomerization of cyclohexene over zeolite-based catalysts for high-purity methylcyclopentene production"

创建时间：

2021-02-07

17 O‑ESR Evidence for Zeolite Matrix Isolation of a Square Planar ZnO 3 Ring Radical with C 2v Symmetry

金属-臭氧化物结构分析

沸石催化

Atomic-level insights into the geometric and electronic states of the metal–ozonide sequence remain scarce. We have recently found that a zeolite catalyst has a local environment to isolate the extrem

NIAID Data Ecosystem70

Confinement effects and acid strength in Zeolites

沸石催化

限域效应与酸强度

Chemical reactivity and sorption in zeolites are coupled to confinement and - to a lesser extent- to the acid strength of Brønsted acid sites (BAS). In presence of water the...

B2FIND40

The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

沸石催化

第一性原理分子动力学

This dataset contains example VASP and CP2K input files with VASP optimized strucure files in cif format and xyz trajectories for ab-initio molecular dynamics simulations performed on extraframework a

Zenodo2023-11-22 更新20

Photochemical and Chemical Electron Transfer Reactions of Bicyclo[2.1.0]pentanes (Housanes) in Solution and in Zeolite Cavities

转移反应机理

沸石催化

Photochemical electron transfer (PET) and chemical electron transfer (CET) studies have been conducted in solution and within zeolite cavities for the bicyclo[2.1.0]pentanes (2a−j), prepared by direct

NIAID Data Ecosystem40

Proof of concept study on the effect of pre-adsorbed hydrocarbon on the trans...

选择性催化还原

沸石催化

Diffusion of ammonia within zeolites is of great interest due to applications in the selective catalytic reduction (SCR) reaction in fuel exhausts, reducing harmful NOx...

B2FIND30

DFT calculation files

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