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Filtering by: Keyword density functional theory Subject Chemical engineering Subject Chemistry Subject Computational chemistry

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Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

Description:

The effective capture and detoxification of chemical warfare agents (CWAs) is a pressing need in the modern world. Materials are needed for both the destruction of weapon stockpiles and personal protection via fabric coatings or respirators. Attractive candidates for these applications include metal–organic frameworks (MOFs) – highly crystalline materials composed...

Keyword:

metal−organic framework, nerve agent, hydrolysis, density functional theory, quantitative structure-activity relationship, and chemical warfare agent

Subject:

Chemistry, Chemical engineering, and Computational chemistry

Creator:

Mendonca, Matthew Lee

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

01/21/2021

Date Created:

2020-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:15063 and etdadmin_upload_739036