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Work3

Resource type

Dissertation3

Creator

Griesemer, Sean Darius1
Rosen, Andrew Scott1
Shin, Yongjin1

Keyword

Density functional theory[remove]3
Machine learning2
Big data1
Computational screening1
High throughput1
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Subject

Condensed matter physics2
Materials Science2
Chemical engineering1
Computational chemistry1
Inorganic chemistry1

Language

en[remove]3

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High Throughput Computational Materials Discovery

Description:

The field of materials discovery is undergoing an unprecedented transition from laboratory tocomputer. Behind this transition is the new ability to accurately compute material properties, especially energetic stability, from first principles with density functional theory (DFT). However, DFT remains computationally expensive, and DFT-based materials discovery is intractable, especially in high...

Keyword:

High throughput, Inorganic compounds, Big data, Density functional theory, Materials discovery, and Machine learning

Subject:

Materials Science, Condensed matter physics, and Computational chemistry

Creator:

Griesemer, Sean Darius

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

05/31/2023

Date Created:

2023-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:16606 and etdadmin_upload_986816
Quantum-Chemical Screening of Redox-Active Metal–Organic Frameworks

Description:

Metal–organic frameworks (MOFs) are a class of crystalline materials composed of metal nodes connected by organic linkers. Due to their high degree of synthetic tunability, MOFs have been considered for a wide range of applications, including many that rely on a change in oxidation state. While most MOFs are generally...

Keyword:

Computational screening, Density functional theory, Machine learning, and Metal-organic framework

Subject:

Chemical engineering

Creator:

Rosen, Andrew Scott

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

10/07/2021

Date Created:

2021-01-01

Resource Type:

Dissertation

Alternate Identifier:

etdadmin_upload_838355 and http://dissertations.umi.com/northwestern:15675
Deliberate Deficiencies: Expanding Function with Structural Vacancy Order

Description:

Transition metal oxides (TMOs) like perovskites are known to be versatile for functional properties such as ferroelectricity, magnetism, optical properties, and high-temperature superconductivity, because of their sensitive coupling between atomic structure and properties. By studying and understanding the fundamental structure-property relationships present in TMOs, it is possible to strategically engineer...

Keyword:

perovskites, Density functional theory, and oxygen vacancy

Subject:

Inorganic chemistry, Materials Science, and Condensed matter physics

Creator:

Shin, Yongjin

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

02/01/2021

Date Created:

2020-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:15282 and etdadmin_upload_764869

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