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You searched for subject:(Density functional theory). Showing records 1 – 30 of 1327 total matches.

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1. wang, lei. Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds.

Degree: PhD, Physics, 2016, Brown University

 Safe storage and disposal of spent fuel rods from nuclear power plants calls for the ability to model actinide complexes and compounds in the environment.… (more)

Subjects/Keywords: Density Functional Theory

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

wang, l. (2016). Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds. (Doctoral Dissertation). Brown University. Retrieved from https://repository.library.brown.edu/studio/item/bdr:674096/

Chicago Manual of Style (16th Edition):

wang, lei. “Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds.” 2016. Doctoral Dissertation, Brown University. Accessed February 27, 2021. https://repository.library.brown.edu/studio/item/bdr:674096/.

MLA Handbook (7th Edition):

wang, lei. “Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds.” 2016. Web. 27 Feb 2021.

Vancouver:

wang l. Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds. [Internet] [Doctoral dissertation]. Brown University; 2016. [cited 2021 Feb 27]. Available from: https://repository.library.brown.edu/studio/item/bdr:674096/.

Council of Science Editors:

wang l. Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds. [Doctoral Dissertation]. Brown University; 2016. Available from: https://repository.library.brown.edu/studio/item/bdr:674096/


Wake Forest University

2. Arter, Calvin. FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS.

Degree: 2016, Wake Forest University

 The problems associated with anthropogenic climate change arise from the reliance on fossil fuels for energy and the greenhouse gas emissions that are produced. A… (more)

Subjects/Keywords: Density Functional Theory

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APA (6th Edition):

Arter, C. (2016). FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS. (Thesis). Wake Forest University. Retrieved from http://hdl.handle.net/10339/59283

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Arter, Calvin. “FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS.” 2016. Thesis, Wake Forest University. Accessed February 27, 2021. http://hdl.handle.net/10339/59283.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Arter, Calvin. “FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS.” 2016. Web. 27 Feb 2021.

Vancouver:

Arter C. FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS. [Internet] [Thesis]. Wake Forest University; 2016. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/10339/59283.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Arter C. FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS. [Thesis]. Wake Forest University; 2016. Available from: http://hdl.handle.net/10339/59283

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Tulane University

3. Dougherty, Kelly J. Synthesis of compounds with very large specific rotations.

Degree: 2020, Tulane University

[email protected]

A search in a research database for “large specific rotation” or anything similar produces few articles. Large specific rotation is not commonly used… (more)

Subjects/Keywords: time-dependent density functional theory

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APA (6th Edition):

Dougherty, K. J. (2020). Synthesis of compounds with very large specific rotations. (Thesis). Tulane University. Retrieved from https://digitallibrary.tulane.edu/islandora/object/tulane:120370

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Dougherty, Kelly J. “Synthesis of compounds with very large specific rotations.” 2020. Thesis, Tulane University. Accessed February 27, 2021. https://digitallibrary.tulane.edu/islandora/object/tulane:120370.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Dougherty, Kelly J. “Synthesis of compounds with very large specific rotations.” 2020. Web. 27 Feb 2021.

Vancouver:

Dougherty KJ. Synthesis of compounds with very large specific rotations. [Internet] [Thesis]. Tulane University; 2020. [cited 2021 Feb 27]. Available from: https://digitallibrary.tulane.edu/islandora/object/tulane:120370.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Dougherty KJ. Synthesis of compounds with very large specific rotations. [Thesis]. Tulane University; 2020. Available from: https://digitallibrary.tulane.edu/islandora/object/tulane:120370

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of New South Wales

4. Pham, Anh. Theoretical investigation of novel spin-polarized materials for spintronic applications.

Degree: Materials Science & Engineering, 2014, University of New South Wales

 Development of spin-polarized materials is important for the realization of spintronic devices. Two approaches are taken: (i) investigating magnetism in diluted magnetic semiconductors (DMSs), and… (more)

Subjects/Keywords: Magnetism; Density functional theory; Spintronics

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APA (6th Edition):

Pham, A. (2014). Theoretical investigation of novel spin-polarized materials for spintronic applications. (Doctoral Dissertation). University of New South Wales. Retrieved from http://handle.unsw.edu.au/1959.4/54145 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:13290/SOURCE02?view=true

Chicago Manual of Style (16th Edition):

Pham, Anh. “Theoretical investigation of novel spin-polarized materials for spintronic applications.” 2014. Doctoral Dissertation, University of New South Wales. Accessed February 27, 2021. http://handle.unsw.edu.au/1959.4/54145 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:13290/SOURCE02?view=true.

MLA Handbook (7th Edition):

Pham, Anh. “Theoretical investigation of novel spin-polarized materials for spintronic applications.” 2014. Web. 27 Feb 2021.

Vancouver:

Pham A. Theoretical investigation of novel spin-polarized materials for spintronic applications. [Internet] [Doctoral dissertation]. University of New South Wales; 2014. [cited 2021 Feb 27]. Available from: http://handle.unsw.edu.au/1959.4/54145 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:13290/SOURCE02?view=true.

Council of Science Editors:

Pham A. Theoretical investigation of novel spin-polarized materials for spintronic applications. [Doctoral Dissertation]. University of New South Wales; 2014. Available from: http://handle.unsw.edu.au/1959.4/54145 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:13290/SOURCE02?view=true


Oregon State University

5. Schulte, Jeff B. Hard spheres within classical density functional theory and Min proteins in Escherichia coli.

Degree: PhD, Physics, 2015, Oregon State University

 This thesis reports on computational research in two different areas. I first discuss the Min-protein system found within Escherichia coli. Following this I discuss an… (more)

Subjects/Keywords: Classical Density Functional Theory; Density functionals

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APA (6th Edition):

Schulte, J. B. (2015). Hard spheres within classical density functional theory and Min proteins in Escherichia coli. (Doctoral Dissertation). Oregon State University. Retrieved from http://hdl.handle.net/1957/55645

Chicago Manual of Style (16th Edition):

Schulte, Jeff B. “Hard spheres within classical density functional theory and Min proteins in Escherichia coli.” 2015. Doctoral Dissertation, Oregon State University. Accessed February 27, 2021. http://hdl.handle.net/1957/55645.

MLA Handbook (7th Edition):

Schulte, Jeff B. “Hard spheres within classical density functional theory and Min proteins in Escherichia coli.” 2015. Web. 27 Feb 2021.

Vancouver:

Schulte JB. Hard spheres within classical density functional theory and Min proteins in Escherichia coli. [Internet] [Doctoral dissertation]. Oregon State University; 2015. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1957/55645.

Council of Science Editors:

Schulte JB. Hard spheres within classical density functional theory and Min proteins in Escherichia coli. [Doctoral Dissertation]. Oregon State University; 2015. Available from: http://hdl.handle.net/1957/55645


NSYSU

6. Chang, Ching-Sheng. A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2008, NSYSU

 In order to understand the structural and electronic properties of titanium oxide nanoparticles of different sizes, the FIRE algorithm combining the simulated annealing method is… (more)

Subjects/Keywords: Molecular Dynamics; Density functional theory; FIRE algorithm

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APA (6th Edition):

Chang, C. (2008). A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0824108-215353

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Chang, Ching-Sheng. “A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle.” 2008. Thesis, NSYSU. Accessed February 27, 2021. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0824108-215353.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Chang, Ching-Sheng. “A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle.” 2008. Web. 27 Feb 2021.

Vancouver:

Chang C. A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle. [Internet] [Thesis]. NSYSU; 2008. [cited 2021 Feb 27]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0824108-215353.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Chang C. A combination of Molecular dynamics, FIRE algorithm, and Density functional theory on structural and catalytic characteristics of Titania nanoparticle. [Thesis]. NSYSU; 2008. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0824108-215353

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


NSYSU

7. Lin, Wen-huan. Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study.

Degree: Master, Physics, 2011, NSYSU

 The atomic and electronic structures of Au-intercalated graphene buffer layer on SiC(0001) surface were investigated using first-principles calculations. The unique Dirac cone of the graphene… (more)

Subjects/Keywords: graphene; SiC; Dirac point; density functional theory

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APA (6th Edition):

Lin, W. (2011). Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0214111-140556

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Lin, Wen-huan. “Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study.” 2011. Thesis, NSYSU. Accessed February 27, 2021. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0214111-140556.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Lin, Wen-huan. “Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study.” 2011. Web. 27 Feb 2021.

Vancouver:

Lin W. Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study. [Internet] [Thesis]. NSYSU; 2011. [cited 2021 Feb 27]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0214111-140556.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Lin W. Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study. [Thesis]. NSYSU; 2011. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0214111-140556

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

8. Lehtinen, Petri Olavi. Magnetic Nature of Intrinsic Carbon Defects.

Degree: 2005, Helsinki University of Technology

Magnetism is a phenomenon that has been known for a very long time. Iron, cobalt, and nickel are known ferromagnetic materials. It is less known,… (more)

Subjects/Keywords: density functional theory; carbon; graphite; nanotube; magnetism

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APA (6th Edition):

Lehtinen, P. O. (2005). Magnetic Nature of Intrinsic Carbon Defects. (Thesis). Helsinki University of Technology. Retrieved from http://lib.tkk.fi/Diss/2005/isbn951227521X/

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Lehtinen, Petri Olavi. “Magnetic Nature of Intrinsic Carbon Defects.” 2005. Thesis, Helsinki University of Technology. Accessed February 27, 2021. http://lib.tkk.fi/Diss/2005/isbn951227521X/.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Lehtinen, Petri Olavi. “Magnetic Nature of Intrinsic Carbon Defects.” 2005. Web. 27 Feb 2021.

Vancouver:

Lehtinen PO. Magnetic Nature of Intrinsic Carbon Defects. [Internet] [Thesis]. Helsinki University of Technology; 2005. [cited 2021 Feb 27]. Available from: http://lib.tkk.fi/Diss/2005/isbn951227521X/.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Lehtinen PO. Magnetic Nature of Intrinsic Carbon Defects. [Thesis]. Helsinki University of Technology; 2005. Available from: http://lib.tkk.fi/Diss/2005/isbn951227521X/

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

9. Witte, Jonathon Kendall. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions.

Degree: Chemistry, 2017, University of California – Berkeley

 This thesis is primarily concerned with the development and assessment of electronic structure approaches for intermolecular interactions. Various aspects of existing approaches  – most notably… (more)

Subjects/Keywords: Chemistry; Physics; density functional theory; electronic structure

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APA (6th Edition):

Witte, J. K. (2017). Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/7mc3k8tm

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Witte, Jonathon Kendall. “Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions.” 2017. Thesis, University of California – Berkeley. Accessed February 27, 2021. http://www.escholarship.org/uc/item/7mc3k8tm.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Witte, Jonathon Kendall. “Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions.” 2017. Web. 27 Feb 2021.

Vancouver:

Witte JK. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions. [Internet] [Thesis]. University of California – Berkeley; 2017. [cited 2021 Feb 27]. Available from: http://www.escholarship.org/uc/item/7mc3k8tm.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Witte JK. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions. [Thesis]. University of California – Berkeley; 2017. Available from: http://www.escholarship.org/uc/item/7mc3k8tm

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Cornell University

10. Zhuang, Houlong. Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications.

Degree: PhD, Materials Science and Engineering, 2014, Cornell University

 The last decade has seen an explosion of interest in two-dimensional materials, which now can be synthesized in either single or a few atomic layer… (more)

Subjects/Keywords: Single-layer materials; Density-functional theory; Semiconductors

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APA (6th Edition):

Zhuang, H. (2014). Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications. (Doctoral Dissertation). Cornell University. Retrieved from http://hdl.handle.net/1813/36085

Chicago Manual of Style (16th Edition):

Zhuang, Houlong. “Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications.” 2014. Doctoral Dissertation, Cornell University. Accessed February 27, 2021. http://hdl.handle.net/1813/36085.

MLA Handbook (7th Edition):

Zhuang, Houlong. “Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications.” 2014. Web. 27 Feb 2021.

Vancouver:

Zhuang H. Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications. [Internet] [Doctoral dissertation]. Cornell University; 2014. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1813/36085.

Council of Science Editors:

Zhuang H. Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications. [Doctoral Dissertation]. Cornell University; 2014. Available from: http://hdl.handle.net/1813/36085


Vanderbilt University

11. Cook, Brandon Girard. Quantum transport in nanodevices.

Degree: PhD, Physics, 2012, Vanderbilt University

 First-principles simulations of quantum transport in nano-devices are presented in this dissertation. First, the extension of the complex absorbing potential quantum transport framework to the… (more)

Subjects/Keywords: density functional theory; quantum electron transport

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APA (6th Edition):

Cook, B. G. (2012). Quantum transport in nanodevices. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://hdl.handle.net/1803/13739

Chicago Manual of Style (16th Edition):

Cook, Brandon Girard. “Quantum transport in nanodevices.” 2012. Doctoral Dissertation, Vanderbilt University. Accessed February 27, 2021. http://hdl.handle.net/1803/13739.

MLA Handbook (7th Edition):

Cook, Brandon Girard. “Quantum transport in nanodevices.” 2012. Web. 27 Feb 2021.

Vancouver:

Cook BG. Quantum transport in nanodevices. [Internet] [Doctoral dissertation]. Vanderbilt University; 2012. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1803/13739.

Council of Science Editors:

Cook BG. Quantum transport in nanodevices. [Doctoral Dissertation]. Vanderbilt University; 2012. Available from: http://hdl.handle.net/1803/13739


Vanderbilt University

12. Driscoll, Joseph Andrew. Electron field emission in nanostructures: A first-principles study.

Degree: PhD, Physics, 2011, Vanderbilt University

 This dissertation presents the study of electron field emission from nanostructures using a first-principles computational framework. Field emission is studied under various conditions such as… (more)

Subjects/Keywords: density functional theory; nanotubes; nanostructures; field emission

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APA (6th Edition):

Driscoll, J. A. (2011). Electron field emission in nanostructures: A first-principles study. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://hdl.handle.net/1803/10782

Chicago Manual of Style (16th Edition):

Driscoll, Joseph Andrew. “Electron field emission in nanostructures: A first-principles study.” 2011. Doctoral Dissertation, Vanderbilt University. Accessed February 27, 2021. http://hdl.handle.net/1803/10782.

MLA Handbook (7th Edition):

Driscoll, Joseph Andrew. “Electron field emission in nanostructures: A first-principles study.” 2011. Web. 27 Feb 2021.

Vancouver:

Driscoll JA. Electron field emission in nanostructures: A first-principles study. [Internet] [Doctoral dissertation]. Vanderbilt University; 2011. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1803/10782.

Council of Science Editors:

Driscoll JA. Electron field emission in nanostructures: A first-principles study. [Doctoral Dissertation]. Vanderbilt University; 2011. Available from: http://hdl.handle.net/1803/10782


Vanderbilt University

13. Pennycook, Timothy John. Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation.

Degree: PhD, Physics, 2012, Vanderbilt University

 A combination of first principles density functional calculations and aberration corrected scanning transmission electron microscopy is used to investigate a number of topical issues in… (more)

Subjects/Keywords: scanning transmission electron microscopy; density functional theory

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APA (6th Edition):

Pennycook, T. J. (2012). Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://hdl.handle.net/1803/10460

Chicago Manual of Style (16th Edition):

Pennycook, Timothy John. “Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation.” 2012. Doctoral Dissertation, Vanderbilt University. Accessed February 27, 2021. http://hdl.handle.net/1803/10460.

MLA Handbook (7th Edition):

Pennycook, Timothy John. “Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation.” 2012. Web. 27 Feb 2021.

Vancouver:

Pennycook TJ. Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation. [Internet] [Doctoral dissertation]. Vanderbilt University; 2012. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1803/10460.

Council of Science Editors:

Pennycook TJ. Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation. [Doctoral Dissertation]. Vanderbilt University; 2012. Available from: http://hdl.handle.net/1803/10460


Vanderbilt University

14. Brock, Casey Neil. Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials.

Degree: PhD, Interdisciplinary Materials Science, 2019, Vanderbilt University

 In principle, the properties of materials are determined by the behavior of electrons. Therefore quantum mechanical electronic structure calculations play a critical role in materials… (more)

Subjects/Keywords: pseudopotentials; density functional theory; electronic structure

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APA (6th Edition):

Brock, C. N. (2019). Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://hdl.handle.net/1803/12328

Chicago Manual of Style (16th Edition):

Brock, Casey Neil. “Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials.” 2019. Doctoral Dissertation, Vanderbilt University. Accessed February 27, 2021. http://hdl.handle.net/1803/12328.

MLA Handbook (7th Edition):

Brock, Casey Neil. “Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials.” 2019. Web. 27 Feb 2021.

Vancouver:

Brock CN. Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials. [Internet] [Doctoral dissertation]. Vanderbilt University; 2019. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1803/12328.

Council of Science Editors:

Brock CN. Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials. [Doctoral Dissertation]. Vanderbilt University; 2019. Available from: http://hdl.handle.net/1803/12328


Penn State University

15. Wang, Yuanxi. Theory of two-dimensional materials: synthesis, properties, and structural engineering.

Degree: 2016, Penn State University

 In this dissertation, I study the synthesis (and post-synthesis modifications), properties, and structural engineering of two-dimensional materials, using atomistic modeling techniques such as empirical forcefields… (more)

Subjects/Keywords: two-dimensional materials; density functional theory

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APA (6th Edition):

Wang, Y. (2016). Theory of two-dimensional materials: synthesis, properties, and structural engineering. (Thesis). Penn State University. Retrieved from https://submit-etda.libraries.psu.edu/catalog/3b591857h

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Wang, Yuanxi. “Theory of two-dimensional materials: synthesis, properties, and structural engineering.” 2016. Thesis, Penn State University. Accessed February 27, 2021. https://submit-etda.libraries.psu.edu/catalog/3b591857h.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Wang, Yuanxi. “Theory of two-dimensional materials: synthesis, properties, and structural engineering.” 2016. Web. 27 Feb 2021.

Vancouver:

Wang Y. Theory of two-dimensional materials: synthesis, properties, and structural engineering. [Internet] [Thesis]. Penn State University; 2016. [cited 2021 Feb 27]. Available from: https://submit-etda.libraries.psu.edu/catalog/3b591857h.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Wang Y. Theory of two-dimensional materials: synthesis, properties, and structural engineering. [Thesis]. Penn State University; 2016. Available from: https://submit-etda.libraries.psu.edu/catalog/3b591857h

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Kwame Nkrumah University of Science and Technology

16. Opoku, Ernest; Arhin, Grace; Pipim, George Baffour; Adams, Anita Houston; Tia, Richard. Site‑, enantio‑ and stereo‑selectivities of the 1,3‑dipolar cycloaddition reactions of oxanorbornadiene with C,N‑disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study.

Degree: 2020, Kwame Nkrumah University of Science and Technology

1,3-Dipolar cycloaddition of nitrones to oxanorbornadienes is an important method for the enantioselective synthesis of highly substituted 5-membered heterocycles such as furans and isoxazolidines, which… (more)

Subjects/Keywords: Dipole; Oxanorbornadiene; Nitrone; Enantioselectivity; Density functional theory

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APA (6th Edition):

Opoku, Ernest; Arhin, Grace; Pipim, George Baffour; Adams, Anita Houston; Tia, R. (2020). Site‑, enantio‑ and stereo‑selectivities of the 1,3‑dipolar cycloaddition reactions of oxanorbornadiene with C,N‑disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study. (Thesis). Kwame Nkrumah University of Science and Technology. Retrieved from Theoretical Chemistry Accounts (2020) 139:16 https://doi.org/10.1007/s00214-019-2529-8 ; http://dspace.knust.edu.gh:8080/jspui/handle/123456789/12659

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Opoku, Ernest; Arhin, Grace; Pipim, George Baffour; Adams, Anita Houston; Tia, Richard. “Site‑, enantio‑ and stereo‑selectivities of the 1,3‑dipolar cycloaddition reactions of oxanorbornadiene with C,N‑disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study.” 2020. Thesis, Kwame Nkrumah University of Science and Technology. Accessed February 27, 2021. Theoretical Chemistry Accounts (2020) 139:16 https://doi.org/10.1007/s00214-019-2529-8 ; http://dspace.knust.edu.gh:8080/jspui/handle/123456789/12659.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Opoku, Ernest; Arhin, Grace; Pipim, George Baffour; Adams, Anita Houston; Tia, Richard. “Site‑, enantio‑ and stereo‑selectivities of the 1,3‑dipolar cycloaddition reactions of oxanorbornadiene with C,N‑disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study.” 2020. Web. 27 Feb 2021.

Vancouver:

Opoku, Ernest; Arhin, Grace; Pipim, George Baffour; Adams, Anita Houston; Tia R. Site‑, enantio‑ and stereo‑selectivities of the 1,3‑dipolar cycloaddition reactions of oxanorbornadiene with C,N‑disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study. [Internet] [Thesis]. Kwame Nkrumah University of Science and Technology; 2020. [cited 2021 Feb 27]. Available from: Theoretical Chemistry Accounts (2020) 139:16 https://doi.org/10.1007/s00214-019-2529-8 ; http://dspace.knust.edu.gh:8080/jspui/handle/123456789/12659.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Opoku, Ernest; Arhin, Grace; Pipim, George Baffour; Adams, Anita Houston; Tia R. Site‑, enantio‑ and stereo‑selectivities of the 1,3‑dipolar cycloaddition reactions of oxanorbornadiene with C,N‑disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study. [Thesis]. Kwame Nkrumah University of Science and Technology; 2020. Available from: Theoretical Chemistry Accounts (2020) 139:16 https://doi.org/10.1007/s00214-019-2529-8 ; http://dspace.knust.edu.gh:8080/jspui/handle/123456789/12659

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


Université de Neuchâtel

17. Battaglia, Corsin. Structural and electronic properties of self-assembled nanostructures on silicon surfaces.

Degree: 2008, Université de Neuchâtel

 Cette thèse présente de nouveaux résultats sur les nanostructures auto-assemblées sur surfaces de silicium étudiées par différentes techniques complémentaires: la microscopie et spectroscopie tunnel (STM/STS)… (more)

Subjects/Keywords: density functional theory

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APA (6th Edition):

Battaglia, C. (2008). Structural and electronic properties of self-assembled nanostructures on silicon surfaces. (Thesis). Université de Neuchâtel. Retrieved from http://doc.rero.ch/record/9568

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Battaglia, Corsin. “Structural and electronic properties of self-assembled nanostructures on silicon surfaces.” 2008. Thesis, Université de Neuchâtel. Accessed February 27, 2021. http://doc.rero.ch/record/9568.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Battaglia, Corsin. “Structural and electronic properties of self-assembled nanostructures on silicon surfaces.” 2008. Web. 27 Feb 2021.

Vancouver:

Battaglia C. Structural and electronic properties of self-assembled nanostructures on silicon surfaces. [Internet] [Thesis]. Université de Neuchâtel; 2008. [cited 2021 Feb 27]. Available from: http://doc.rero.ch/record/9568.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Battaglia C. Structural and electronic properties of self-assembled nanostructures on silicon surfaces. [Thesis]. Université de Neuchâtel; 2008. Available from: http://doc.rero.ch/record/9568

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation


University of Manitoba

18. Singh, Simarpreet. Computational investigations of reactivity and selectivity in addition reactions.

Degree: Chemistry, 2018, University of Manitoba

 The development and application of density functional theory (DFT) on real chemical systems has allowed experimentalists to use computational chemistry, without an understanding of mathematical… (more)

Subjects/Keywords: Density Functional Theory; Organocatalysis; Asymmetric Synthesis

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APA (6th Edition):

Singh, S. (2018). Computational investigations of reactivity and selectivity in addition reactions. (Masters Thesis). University of Manitoba. Retrieved from http://hdl.handle.net/1993/33677

Chicago Manual of Style (16th Edition):

Singh, Simarpreet. “Computational investigations of reactivity and selectivity in addition reactions.” 2018. Masters Thesis, University of Manitoba. Accessed February 27, 2021. http://hdl.handle.net/1993/33677.

MLA Handbook (7th Edition):

Singh, Simarpreet. “Computational investigations of reactivity and selectivity in addition reactions.” 2018. Web. 27 Feb 2021.

Vancouver:

Singh S. Computational investigations of reactivity and selectivity in addition reactions. [Internet] [Masters thesis]. University of Manitoba; 2018. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1993/33677.

Council of Science Editors:

Singh S. Computational investigations of reactivity and selectivity in addition reactions. [Masters Thesis]. University of Manitoba; 2018. Available from: http://hdl.handle.net/1993/33677


Rice University

19. Zhang, Yuchong. Thermodynamic Modeling of Branched Molecular Systems.

Degree: PhD, Engineering, 2019, Rice University

 Presence of branches in the molecular structure results in properties different from that of linear molecules and also leads to special industrial value and diverse… (more)

Subjects/Keywords: Thermodynamics; Branched Molecules; SAFT; Density Functional Theory

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APA (6th Edition):

Zhang, Y. (2019). Thermodynamic Modeling of Branched Molecular Systems. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/106015

Chicago Manual of Style (16th Edition):

Zhang, Yuchong. “Thermodynamic Modeling of Branched Molecular Systems.” 2019. Doctoral Dissertation, Rice University. Accessed February 27, 2021. http://hdl.handle.net/1911/106015.

MLA Handbook (7th Edition):

Zhang, Yuchong. “Thermodynamic Modeling of Branched Molecular Systems.” 2019. Web. 27 Feb 2021.

Vancouver:

Zhang Y. Thermodynamic Modeling of Branched Molecular Systems. [Internet] [Doctoral dissertation]. Rice University; 2019. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/1911/106015.

Council of Science Editors:

Zhang Y. Thermodynamic Modeling of Branched Molecular Systems. [Doctoral Dissertation]. Rice University; 2019. Available from: http://hdl.handle.net/1911/106015


Victoria University of Wellington

20. Leeb, Nina. Tracking the Source of Enantioselectivity.

Degree: 2015, Victoria University of Wellington

 Enantioselectivity remains one of synthetic chemistry’s most formidable problems. It arises due to the formation of diastereomeric species in a reaction, either in the form… (more)

Subjects/Keywords: DFT; Chiral resolution; Cyclophane; Density Functional Theory

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APA (6th Edition):

Leeb, N. (2015). Tracking the Source of Enantioselectivity. (Masters Thesis). Victoria University of Wellington. Retrieved from http://hdl.handle.net/10063/4906

Chicago Manual of Style (16th Edition):

Leeb, Nina. “Tracking the Source of Enantioselectivity.” 2015. Masters Thesis, Victoria University of Wellington. Accessed February 27, 2021. http://hdl.handle.net/10063/4906.

MLA Handbook (7th Edition):

Leeb, Nina. “Tracking the Source of Enantioselectivity.” 2015. Web. 27 Feb 2021.

Vancouver:

Leeb N. Tracking the Source of Enantioselectivity. [Internet] [Masters thesis]. Victoria University of Wellington; 2015. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/10063/4906.

Council of Science Editors:

Leeb N. Tracking the Source of Enantioselectivity. [Masters Thesis]. Victoria University of Wellington; 2015. Available from: http://hdl.handle.net/10063/4906


Virginia Tech

21. Li, Zheng. Accelerating Catalyst Discovery via Ab Initio Machine Learning.

Degree: PhD, Chemical Engineering, 2019, Virginia Tech

 Machine learning and deep learning techniques have revolutionized a range of industries in recent years and have huge potential to improve every aspect of our… (more)

Subjects/Keywords: Computational catalysis; Density functional theory; Machine learning

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APA (6th Edition):

Li, Z. (2019). Accelerating Catalyst Discovery via Ab Initio Machine Learning. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/95915

Chicago Manual of Style (16th Edition):

Li, Zheng. “Accelerating Catalyst Discovery via Ab Initio Machine Learning.” 2019. Doctoral Dissertation, Virginia Tech. Accessed February 27, 2021. http://hdl.handle.net/10919/95915.

MLA Handbook (7th Edition):

Li, Zheng. “Accelerating Catalyst Discovery via Ab Initio Machine Learning.” 2019. Web. 27 Feb 2021.

Vancouver:

Li Z. Accelerating Catalyst Discovery via Ab Initio Machine Learning. [Internet] [Doctoral dissertation]. Virginia Tech; 2019. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/10919/95915.

Council of Science Editors:

Li Z. Accelerating Catalyst Discovery via Ab Initio Machine Learning. [Doctoral Dissertation]. Virginia Tech; 2019. Available from: http://hdl.handle.net/10919/95915


University of New Mexico

22. Johnson, Ryan. Theoretical Studies of Transition Metal Catalysis.

Degree: Department of Chemistry and Chemical Biology, 2014, University of New Mexico

 Transition metal catalysis, being critical to nearly all aspects of the modern industrial world, is the focus of a series of theoretical studies which seek… (more)

Subjects/Keywords: Catalysis; Transition metals; Density functional theory

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Johnson, R. (2014). Theoretical Studies of Transition Metal Catalysis. (Doctoral Dissertation). University of New Mexico. Retrieved from https://digitalrepository.unm.edu/chem_etds/38

Chicago Manual of Style (16th Edition):

Johnson, Ryan. “Theoretical Studies of Transition Metal Catalysis.” 2014. Doctoral Dissertation, University of New Mexico. Accessed February 27, 2021. https://digitalrepository.unm.edu/chem_etds/38.

MLA Handbook (7th Edition):

Johnson, Ryan. “Theoretical Studies of Transition Metal Catalysis.” 2014. Web. 27 Feb 2021.

Vancouver:

Johnson R. Theoretical Studies of Transition Metal Catalysis. [Internet] [Doctoral dissertation]. University of New Mexico; 2014. [cited 2021 Feb 27]. Available from: https://digitalrepository.unm.edu/chem_etds/38.

Council of Science Editors:

Johnson R. Theoretical Studies of Transition Metal Catalysis. [Doctoral Dissertation]. University of New Mexico; 2014. Available from: https://digitalrepository.unm.edu/chem_etds/38


University of Minnesota

23. Marell, Daniel. Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory.

Degree: PhD, Chemistry, 2016, University of Minnesota

 The application of computational chemistry has a wide scope of utility. From large systems such as proteins or metal-organic frameworks down to the understanding of… (more)

Subjects/Keywords: density-functional theory; polymerization; reaction mechanism

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Marell, D. (2016). Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/182795

Chicago Manual of Style (16th Edition):

Marell, Daniel. “Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory.” 2016. Doctoral Dissertation, University of Minnesota. Accessed February 27, 2021. http://hdl.handle.net/11299/182795.

MLA Handbook (7th Edition):

Marell, Daniel. “Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory.” 2016. Web. 27 Feb 2021.

Vancouver:

Marell D. Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory. [Internet] [Doctoral dissertation]. University of Minnesota; 2016. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/11299/182795.

Council of Science Editors:

Marell D. Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory. [Doctoral Dissertation]. University of Minnesota; 2016. Available from: http://hdl.handle.net/11299/182795


Virginia Tech

24. Fuhrer, Timothy J. Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes.

Degree: PhD, Chemistry, 2013, Virginia Tech

 The chemistry of fullerenes, which are a class of carbon allotropes that can be prepared by vaporization of graphite in an electric arc in a… (more)

Subjects/Keywords: Fullerenes; Endohedral; Metallofullerenes; Density Functional Theory

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Fuhrer, T. J. (2013). Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/19344

Chicago Manual of Style (16th Edition):

Fuhrer, Timothy J. “Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes.” 2013. Doctoral Dissertation, Virginia Tech. Accessed February 27, 2021. http://hdl.handle.net/10919/19344.

MLA Handbook (7th Edition):

Fuhrer, Timothy J. “Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes.” 2013. Web. 27 Feb 2021.

Vancouver:

Fuhrer TJ. Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes. [Internet] [Doctoral dissertation]. Virginia Tech; 2013. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/10919/19344.

Council of Science Editors:

Fuhrer TJ. Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes. [Doctoral Dissertation]. Virginia Tech; 2013. Available from: http://hdl.handle.net/10919/19344


Virginia Tech

25. Li, Zheng. Assessing Structure–Property Relationships of Crystal Materials using Deep Learning.

Degree: MS, Computer Science and Applications, 2020, Virginia Tech

 Machine learning technologies, particularly deep learning, have demonstrated remarkable progress in facilitating the high-throughput materials discovery process. In essence, machine learning algorithms have the ability… (more)

Subjects/Keywords: Density functional theory; Material design; Machine learning

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APA (6th Edition):

Li, Z. (2020). Assessing Structure–Property Relationships of Crystal Materials using Deep Learning. (Masters Thesis). Virginia Tech. Retrieved from http://hdl.handle.net/10919/99488

Chicago Manual of Style (16th Edition):

Li, Zheng. “Assessing Structure–Property Relationships of Crystal Materials using Deep Learning.” 2020. Masters Thesis, Virginia Tech. Accessed February 27, 2021. http://hdl.handle.net/10919/99488.

MLA Handbook (7th Edition):

Li, Zheng. “Assessing Structure–Property Relationships of Crystal Materials using Deep Learning.” 2020. Web. 27 Feb 2021.

Vancouver:

Li Z. Assessing Structure–Property Relationships of Crystal Materials using Deep Learning. [Internet] [Masters thesis]. Virginia Tech; 2020. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/10919/99488.

Council of Science Editors:

Li Z. Assessing Structure–Property Relationships of Crystal Materials using Deep Learning. [Masters Thesis]. Virginia Tech; 2020. Available from: http://hdl.handle.net/10919/99488


University of Texas – Austin

26. Li, Xinyu, Ph. D. Computational investigation of functional perovskites.

Degree: PhD, Materials Science & Engineering, 2018, University of Texas – Austin

Functional perovskites have been investigated extensively for many years. Thousands of new perovskites are synthesized and studied every year. Many functional perovskites have been widely… (more)

Subjects/Keywords: First-principle calculation; Density functional theory; Perovskite

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APA (6th Edition):

Li, Xinyu, P. D. (2018). Computational investigation of functional perovskites. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/67995

Chicago Manual of Style (16th Edition):

Li, Xinyu, Ph D. “Computational investigation of functional perovskites.” 2018. Doctoral Dissertation, University of Texas – Austin. Accessed February 27, 2021. http://hdl.handle.net/2152/67995.

MLA Handbook (7th Edition):

Li, Xinyu, Ph D. “Computational investigation of functional perovskites.” 2018. Web. 27 Feb 2021.

Vancouver:

Li, Xinyu PD. Computational investigation of functional perovskites. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2018. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2152/67995.

Council of Science Editors:

Li, Xinyu PD. Computational investigation of functional perovskites. [Doctoral Dissertation]. University of Texas – Austin; 2018. Available from: http://hdl.handle.net/2152/67995


University of Texas – Austin

27. Li, Hao, Ph. D. Catalytic reactions at alloy surfaces.

Degree: PhD, Chemistry, 2020, University of Texas – Austin

 Alloys have been widely studied for heterogeneous catalysis. Many bi- and multi-metallic alloys have enhanced performance as compared to their monometallic counterparts. However, a full… (more)

Subjects/Keywords: Catalysis; Alloy; Density functional theory; Catalytic modeling

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APA (6th Edition):

Li, Hao, P. D. (2020). Catalytic reactions at alloy surfaces. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://dx.doi.org/10.26153/tsw/8356

Chicago Manual of Style (16th Edition):

Li, Hao, Ph D. “Catalytic reactions at alloy surfaces.” 2020. Doctoral Dissertation, University of Texas – Austin. Accessed February 27, 2021. http://dx.doi.org/10.26153/tsw/8356.

MLA Handbook (7th Edition):

Li, Hao, Ph D. “Catalytic reactions at alloy surfaces.” 2020. Web. 27 Feb 2021.

Vancouver:

Li, Hao PD. Catalytic reactions at alloy surfaces. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2020. [cited 2021 Feb 27]. Available from: http://dx.doi.org/10.26153/tsw/8356.

Council of Science Editors:

Li, Hao PD. Catalytic reactions at alloy surfaces. [Doctoral Dissertation]. University of Texas – Austin; 2020. Available from: http://dx.doi.org/10.26153/tsw/8356


University of Texas – Austin

28. -6008-5857. Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications.

Degree: PhD, Electrical and Computer engineering, 2016, University of Texas – Austin

 End-of-the-roadmap CMOS devices are explored via particle-based ensemble semi-classical Monte Carlo (MC) methods employing quantum corrections (QCs) to address quantum confinement and degenerate carrier populations.… (more)

Subjects/Keywords: FinFETs; Skyrmions; Monte Carlo; Density-functional theory

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APA (6th Edition):

-6008-5857. (2016). Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/40264

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Chicago Manual of Style (16th Edition):

-6008-5857. “Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications.” 2016. Doctoral Dissertation, University of Texas – Austin. Accessed February 27, 2021. http://hdl.handle.net/2152/40264.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

MLA Handbook (7th Edition):

-6008-5857. “Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications.” 2016. Web. 27 Feb 2021.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Vancouver:

-6008-5857. Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2016. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/2152/40264.

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete

Council of Science Editors:

-6008-5857. Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications. [Doctoral Dissertation]. University of Texas – Austin; 2016. Available from: http://hdl.handle.net/2152/40264

Note: this citation may be lacking information needed for this citation format:
Author name may be incomplete


University of Oklahoma

29. Mou, Tong. Thermocatalytic and Plasmonic Catalytic Hydrogenation Reactions from First Principles.

Degree: PhD, 2020, University of Oklahoma

 As the world is facing post-climate change situation and the escalating demand of energy, a gradual energy transition from fossil fuels (oil, coal, natural gas)… (more)

Subjects/Keywords: Density Functional Theory; hydrogenation; plasmonic catalysis

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Mou, T. (2020). Thermocatalytic and Plasmonic Catalytic Hydrogenation Reactions from First Principles. (Doctoral Dissertation). University of Oklahoma. Retrieved from http://hdl.handle.net/11244/324960

Chicago Manual of Style (16th Edition):

Mou, Tong. “Thermocatalytic and Plasmonic Catalytic Hydrogenation Reactions from First Principles.” 2020. Doctoral Dissertation, University of Oklahoma. Accessed February 27, 2021. http://hdl.handle.net/11244/324960.

MLA Handbook (7th Edition):

Mou, Tong. “Thermocatalytic and Plasmonic Catalytic Hydrogenation Reactions from First Principles.” 2020. Web. 27 Feb 2021.

Vancouver:

Mou T. Thermocatalytic and Plasmonic Catalytic Hydrogenation Reactions from First Principles. [Internet] [Doctoral dissertation]. University of Oklahoma; 2020. [cited 2021 Feb 27]. Available from: http://hdl.handle.net/11244/324960.

Council of Science Editors:

Mou T. Thermocatalytic and Plasmonic Catalytic Hydrogenation Reactions from First Principles. [Doctoral Dissertation]. University of Oklahoma; 2020. Available from: http://hdl.handle.net/11244/324960


University of Toledo

30. Shi, Tingting. Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations.

Degree: PhD, College of Natural Sciences and Mathematics, 2014, University of Toledo

 In this dissertation, a series of earth-abundant photovoltaic materials including lead halide perovskites, copper based compounds, and silicon are investigated via density functional theory (DFT).… (more)

Subjects/Keywords: Physics; Perovskites solar cell, Density functional theory

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APA (6th Edition):

Shi, T. (2014). Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations. (Doctoral Dissertation). University of Toledo. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=toledo1418391935

Chicago Manual of Style (16th Edition):

Shi, Tingting. “Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations.” 2014. Doctoral Dissertation, University of Toledo. Accessed February 27, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1418391935.

MLA Handbook (7th Edition):

Shi, Tingting. “Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations.” 2014. Web. 27 Feb 2021.

Vancouver:

Shi T. Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations. [Internet] [Doctoral dissertation]. University of Toledo; 2014. [cited 2021 Feb 27]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=toledo1418391935.

Council of Science Editors:

Shi T. Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations. [Doctoral Dissertation]. University of Toledo; 2014. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=toledo1418391935

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