Diffsuion of ferrocene through vanadyl phosphate by DFT

NIAID Data Ecosystem2026-05-02 收录

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计算化学材料

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https://zenodo.org/record/11465539 数据链接链接失效反馈

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We are using CI-NEB method to simulate Ferrocene diffusion through Vanadyl phosphate.

创建时间：

2024-06-06

Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials

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纳米多孔材料吸附

Molecular diffusion in nanoporous materials is important in determining the rate of equilibration of various adsorption processes and plays a pivotal role in kinetic separations and membrane-based sep

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Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co...

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吸附材料

This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a...

B2FIND30

Supplementary Information to Ab initio triplet-triplet annihilation rates for phosphorescent OLED emitters

OLED模拟

计算化学材料

Document with supplementary figures and tables to the manuscript.

DataCite Commons2026-05-07 更新20

Code_for_relocation_of_sexual_seeds

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生态模型模拟

Code used to simulate the model with long-range dispersal of seeds instead of adults, or asexual fragments. The ReadMe file is contained in the folder.

Dryad2017-01-01 更新40

Mode-Selective CuI Anchoring on Lignin-Inspired Fiber Interfaces: A DFT Cluster-Model Study — Computational Audit Dataset (v9.5)

计算化学材料

生物质转化

Computational audit dataset accompanying the manuscript "Mode-Selective CuI Anchoring on Lignin-Inspired Fiber Interfaces: A DFT Cluster-Model Study" (Ursachi, submitted to ACS Applied Engineering Mat

DataCite Commons2026-05-03 更新20

Diffsuion of ferrocene through vanadyl phosphate by DFT

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