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You searched for subject:(Density functional theory). Showing records 1 – 30 of 1171 total matches.

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University of Georgia

1. Zhang, Jun. Application of the density functional theory: from biomolecules to transition metal complexes.

Degree: PhD, Chemistry, 2007, University of Georgia

Density functional theory (DFT), as the most popular method in the modern quantum chemistry field, has been applied to two molecular systems. The first work… (more)

Subjects/Keywords: Density Functional Theory

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APA (6th Edition):

Zhang, J. (2007). Application of the density functional theory: from biomolecules to transition metal complexes. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/zhang_jun_200712_phd

Chicago Manual of Style (16th Edition):

Zhang, Jun. “Application of the density functional theory: from biomolecules to transition metal complexes.” 2007. Doctoral Dissertation, University of Georgia. Accessed February 27, 2020. http://purl.galileo.usg.edu/uga_etd/zhang_jun_200712_phd.

MLA Handbook (7th Edition):

Zhang, Jun. “Application of the density functional theory: from biomolecules to transition metal complexes.” 2007. Web. 27 Feb 2020.

Vancouver:

Zhang J. Application of the density functional theory: from biomolecules to transition metal complexes. [Internet] [Doctoral dissertation]. University of Georgia; 2007. [cited 2020 Feb 27]. Available from: http://purl.galileo.usg.edu/uga_etd/zhang_jun_200712_phd.

Council of Science Editors:

Zhang J. Application of the density functional theory: from biomolecules to transition metal complexes. [Doctoral Dissertation]. University of Georgia; 2007. Available from: http://purl.galileo.usg.edu/uga_etd/zhang_jun_200712_phd


University of Georgia

2. Kim, Sunghwan. Applications of density functional theory: radiation-induced DNA damage.

Degree: PhD, Chemistry, 2007, University of Georgia

 Exposure to high-energy radiation can cause mutations in living organisms by generating lethal lesions in DNA strands. Density functional theory has been employed to study… (more)

Subjects/Keywords: Density functional theory

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APA (6th Edition):

Kim, S. (2007). Applications of density functional theory: radiation-induced DNA damage. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/kim_sunghwan_200705_phd

Chicago Manual of Style (16th Edition):

Kim, Sunghwan. “Applications of density functional theory: radiation-induced DNA damage.” 2007. Doctoral Dissertation, University of Georgia. Accessed February 27, 2020. http://purl.galileo.usg.edu/uga_etd/kim_sunghwan_200705_phd.

MLA Handbook (7th Edition):

Kim, Sunghwan. “Applications of density functional theory: radiation-induced DNA damage.” 2007. Web. 27 Feb 2020.

Vancouver:

Kim S. Applications of density functional theory: radiation-induced DNA damage. [Internet] [Doctoral dissertation]. University of Georgia; 2007. [cited 2020 Feb 27]. Available from: http://purl.galileo.usg.edu/uga_etd/kim_sunghwan_200705_phd.

Council of Science Editors:

Kim S. Applications of density functional theory: radiation-induced DNA damage. [Doctoral Dissertation]. University of Georgia; 2007. Available from: http://purl.galileo.usg.edu/uga_etd/kim_sunghwan_200705_phd

3. 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 (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, 2020. 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 2020.

Vancouver:

wang l. Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds. [Internet] [Doctoral dissertation]. Brown University; 2016. [cited 2020 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

4. 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, 2020. 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 2020.

Vancouver:

Arter C. FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS. [Internet] [Thesis]. Wake Forest University; 2016. [cited 2020 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


University of New South Wales

5. 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, 2020. 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 2020.

Vancouver:

Pham A. Theoretical investigation of novel spin-polarized materials for spintronic applications. [Internet] [Doctoral dissertation]. University of New South Wales; 2014. [cited 2020 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

6. 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, 2020. 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 2020.

Vancouver:

Schulte JB. Hard spheres within classical density functional theory and Min proteins in Escherichia coli. [Internet] [Doctoral dissertation]. Oregon State University; 2015. [cited 2020 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

7. 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, 2020. 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 2020.

Vancouver:

Lehtinen PO. Magnetic Nature of Intrinsic Carbon Defects. [Internet] [Thesis]. Helsinki University of Technology; 2005. [cited 2020 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


University of Georgia

8. Wannere, Chaitanya Shridhar. Structures, energetics, and magnetic property evaluations using density functional theory.

Degree: PhD, Chemistry, 2003, University of Georgia

 I have applied density functional theory (DFT) to various problems in organic and inorganic chemistry. The use of various DFT levels has rigorously been tested… (more)

Subjects/Keywords: Density Functional Theory

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APA (6th Edition):

Wannere, C. S. (2003). Structures, energetics, and magnetic property evaluations using density functional theory. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wannere_chaitany_200312_phd

Chicago Manual of Style (16th Edition):

Wannere, Chaitanya Shridhar. “Structures, energetics, and magnetic property evaluations using density functional theory.” 2003. Doctoral Dissertation, University of Georgia. Accessed February 27, 2020. http://purl.galileo.usg.edu/uga_etd/wannere_chaitany_200312_phd.

MLA Handbook (7th Edition):

Wannere, Chaitanya Shridhar. “Structures, energetics, and magnetic property evaluations using density functional theory.” 2003. Web. 27 Feb 2020.

Vancouver:

Wannere CS. Structures, energetics, and magnetic property evaluations using density functional theory. [Internet] [Doctoral dissertation]. University of Georgia; 2003. [cited 2020 Feb 27]. Available from: http://purl.galileo.usg.edu/uga_etd/wannere_chaitany_200312_phd.

Council of Science Editors:

Wannere CS. Structures, energetics, and magnetic property evaluations using density functional theory. [Doctoral Dissertation]. University of Georgia; 2003. Available from: http://purl.galileo.usg.edu/uga_etd/wannere_chaitany_200312_phd


University of Georgia

9. Li, Se. Application of quantum mechanical computational techniques: the unsatured binuclear chromium carbonyls and singlet excited electronic states of aluminum hydroxide.

Degree: PhD, Chemistry, 2004, University of Georgia

 Advanced quantum mechanical computational techniques have been applied to probe two disparate systems. First, density functional theory (DFT) is used to obtain the first structural… (more)

Subjects/Keywords: Density Functional Theory

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APA (6th Edition):

Li, S. (2004). Application of quantum mechanical computational techniques: the unsatured binuclear chromium carbonyls and singlet excited electronic states of aluminum hydroxide. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/li_se_200405_phd

Chicago Manual of Style (16th Edition):

Li, Se. “Application of quantum mechanical computational techniques: the unsatured binuclear chromium carbonyls and singlet excited electronic states of aluminum hydroxide.” 2004. Doctoral Dissertation, University of Georgia. Accessed February 27, 2020. http://purl.galileo.usg.edu/uga_etd/li_se_200405_phd.

MLA Handbook (7th Edition):

Li, Se. “Application of quantum mechanical computational techniques: the unsatured binuclear chromium carbonyls and singlet excited electronic states of aluminum hydroxide.” 2004. Web. 27 Feb 2020.

Vancouver:

Li S. Application of quantum mechanical computational techniques: the unsatured binuclear chromium carbonyls and singlet excited electronic states of aluminum hydroxide. [Internet] [Doctoral dissertation]. University of Georgia; 2004. [cited 2020 Feb 27]. Available from: http://purl.galileo.usg.edu/uga_etd/li_se_200405_phd.

Council of Science Editors:

Li S. Application of quantum mechanical computational techniques: the unsatured binuclear chromium carbonyls and singlet excited electronic states of aluminum hydroxide. [Doctoral Dissertation]. University of Georgia; 2004. Available from: http://purl.galileo.usg.edu/uga_etd/li_se_200405_phd


University of Georgia

10. Papas, Brian Nicholas. Benchmarking and application of density functional methods in computational chemistry.

Degree: PhD, Chemistry, 2006, University of Georgia

Density Functional methods were applied to systems of chemical interest. First, the effects of integration grid quadrature choice upon energy precision were documented. This was… (more)

Subjects/Keywords: Density Functional Theory

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APA (6th Edition):

Papas, B. N. (2006). Benchmarking and application of density functional methods in computational chemistry. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/papas_brian_n_200605_phd

Chicago Manual of Style (16th Edition):

Papas, Brian Nicholas. “Benchmarking and application of density functional methods in computational chemistry.” 2006. Doctoral Dissertation, University of Georgia. Accessed February 27, 2020. http://purl.galileo.usg.edu/uga_etd/papas_brian_n_200605_phd.

MLA Handbook (7th Edition):

Papas, Brian Nicholas. “Benchmarking and application of density functional methods in computational chemistry.” 2006. Web. 27 Feb 2020.

Vancouver:

Papas BN. Benchmarking and application of density functional methods in computational chemistry. [Internet] [Doctoral dissertation]. University of Georgia; 2006. [cited 2020 Feb 27]. Available from: http://purl.galileo.usg.edu/uga_etd/papas_brian_n_200605_phd.

Council of Science Editors:

Papas BN. Benchmarking and application of density functional methods in computational chemistry. [Doctoral Dissertation]. University of Georgia; 2006. Available from: http://purl.galileo.usg.edu/uga_etd/papas_brian_n_200605_phd


University of Exeter

11. Fujita, Naomi. Modelling of point and extended defects in Group IV semiconductors.

Degree: PhD, 2009, University of Exeter

 In this thesis first-principles calculations of point and extended defects in diamond and silicon are reported. In single crystal diamond grown by chemical vapour deposition… (more)

Subjects/Keywords: 537.622; density functional theory : defects : diamond : silicon

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APA (6th Edition):

Fujita, N. (2009). Modelling of point and extended defects in Group IV semiconductors. (Doctoral Dissertation). University of Exeter. Retrieved from http://hdl.handle.net/10036/90563

Chicago Manual of Style (16th Edition):

Fujita, Naomi. “Modelling of point and extended defects in Group IV semiconductors.” 2009. Doctoral Dissertation, University of Exeter. Accessed February 27, 2020. http://hdl.handle.net/10036/90563.

MLA Handbook (7th Edition):

Fujita, Naomi. “Modelling of point and extended defects in Group IV semiconductors.” 2009. Web. 27 Feb 2020.

Vancouver:

Fujita N. Modelling of point and extended defects in Group IV semiconductors. [Internet] [Doctoral dissertation]. University of Exeter; 2009. [cited 2020 Feb 27]. Available from: http://hdl.handle.net/10036/90563.

Council of Science Editors:

Fujita N. Modelling of point and extended defects in Group IV semiconductors. [Doctoral Dissertation]. University of Exeter; 2009. Available from: http://hdl.handle.net/10036/90563


Victoria University of Wellington

12. 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, 2020. http://hdl.handle.net/10063/4906.

MLA Handbook (7th Edition):

Leeb, Nina. “Tracking the Source of Enantioselectivity.” 2015. Web. 27 Feb 2020.

Vancouver:

Leeb N. Tracking the Source of Enantioselectivity. [Internet] [Masters thesis]. Victoria University of Wellington; 2015. [cited 2020 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


University of Minnesota

13. 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 (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, 2020. 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 2020.

Vancouver:

Marell D. Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory. [Internet] [Doctoral dissertation]. University of Minnesota; 2016. [cited 2020 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


University of New Mexico

14. 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 (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, 2020. https://digitalrepository.unm.edu/chem_etds/38.

MLA Handbook (7th Edition):

Johnson, Ryan. “Theoretical Studies of Transition Metal Catalysis.” 2014. Web. 27 Feb 2020.

Vancouver:

Johnson R. Theoretical Studies of Transition Metal Catalysis. [Internet] [Doctoral dissertation]. University of New Mexico; 2014. [cited 2020 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


The Ohio State University

15. Stoltzfus, Matthew W. Structure-property relationships in solid state materials: a computational approach emphasizing chemical bonding.

Degree: PhD, Chemistry, 2007, The Ohio State University

Density functional theory (DFT) calculations were performed to investigate the orbital interactions responsible for stereoactive lone pair distortions in ternary metal oxides. The calculations revealed… (more)

Subjects/Keywords: Chemistry, Inorganic; Density Functional Theory; Lone Pairs

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APA (6th Edition):

Stoltzfus, M. W. (2007). Structure-property relationships in solid state materials: a computational approach emphasizing chemical bonding. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1190087366

Chicago Manual of Style (16th Edition):

Stoltzfus, Matthew W. “Structure-property relationships in solid state materials: a computational approach emphasizing chemical bonding.” 2007. Doctoral Dissertation, The Ohio State University. Accessed February 27, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1190087366.

MLA Handbook (7th Edition):

Stoltzfus, Matthew W. “Structure-property relationships in solid state materials: a computational approach emphasizing chemical bonding.” 2007. Web. 27 Feb 2020.

Vancouver:

Stoltzfus MW. Structure-property relationships in solid state materials: a computational approach emphasizing chemical bonding. [Internet] [Doctoral dissertation]. The Ohio State University; 2007. [cited 2020 Feb 27]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1190087366.

Council of Science Editors:

Stoltzfus MW. Structure-property relationships in solid state materials: a computational approach emphasizing chemical bonding. [Doctoral Dissertation]. The Ohio State University; 2007. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1190087366


University of Toledo

16. 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, 2020. 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 2020.

Vancouver:

Shi T. Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations. [Internet] [Doctoral dissertation]. University of Toledo; 2014. [cited 2020 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


NSYSU

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

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, 2020. 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 2020.

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 2020 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

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

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, 2020. 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 2020.

Vancouver:

Lin W. Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study. [Internet] [Thesis]. NSYSU; 2011. [cited 2020 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


Louisiana State University

19. Bae, Gyun-Tack. Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters.

Degree: PhD, Chemistry, 2009, Louisiana State University

 We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy… (more)

Subjects/Keywords: density functional theory; copper oxide clusters

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

APA (6th Edition):

Bae, G. (2009). Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters. (Doctoral Dissertation). Louisiana State University. Retrieved from etd-11122009-113851 ; https://digitalcommons.lsu.edu/gradschool_dissertations/260

Chicago Manual of Style (16th Edition):

Bae, Gyun-Tack. “Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters.” 2009. Doctoral Dissertation, Louisiana State University. Accessed February 27, 2020. etd-11122009-113851 ; https://digitalcommons.lsu.edu/gradschool_dissertations/260.

MLA Handbook (7th Edition):

Bae, Gyun-Tack. “Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters.” 2009. Web. 27 Feb 2020.

Vancouver:

Bae G. Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters. [Internet] [Doctoral dissertation]. Louisiana State University; 2009. [cited 2020 Feb 27]. Available from: etd-11122009-113851 ; https://digitalcommons.lsu.edu/gradschool_dissertations/260.

Council of Science Editors:

Bae G. Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters. [Doctoral Dissertation]. Louisiana State University; 2009. Available from: etd-11122009-113851 ; https://digitalcommons.lsu.edu/gradschool_dissertations/260

20. 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, 2020. 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 2020.

Vancouver:

Witte JK. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions. [Internet] [Thesis]. University of California – Berkeley; 2017. [cited 2020 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


Virginia Tech

21. 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, 2020. 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 2020.

Vancouver:

Fuhrer TJ. Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes. [Internet] [Doctoral dissertation]. Virginia Tech; 2013. [cited 2020 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

22. 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, 2020. http://hdl.handle.net/10919/95915.

MLA Handbook (7th Edition):

Li, Zheng. “Accelerating Catalyst Discovery via Ab Initio Machine Learning.” 2019. Web. 27 Feb 2020.

Vancouver:

Li Z. Accelerating Catalyst Discovery via Ab Initio Machine Learning. [Internet] [Doctoral dissertation]. Virginia Tech; 2019. [cited 2020 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


Cornell University

23. Letchworth Weaver, Kendra. Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface .

Degree: 2016, Cornell University

 Understanding the complex and inherently multi-scale interface between a charged electrode surface and a fluid electrolyte would inform design of more efficient and less costly… (more)

Subjects/Keywords: Density-Functional Theory; Surface Chemistry; Applied Physics

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APA (6th Edition):

Letchworth Weaver, K. (2016). Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface . (Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/43658

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):

Letchworth Weaver, Kendra. “Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface .” 2016. Thesis, Cornell University. Accessed February 27, 2020. http://hdl.handle.net/1813/43658.

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

MLA Handbook (7th Edition):

Letchworth Weaver, Kendra. “Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface .” 2016. Web. 27 Feb 2020.

Vancouver:

Letchworth Weaver K. Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface . [Internet] [Thesis]. Cornell University; 2016. [cited 2020 Feb 27]. Available from: http://hdl.handle.net/1813/43658.

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

Council of Science Editors:

Letchworth Weaver K. Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface . [Thesis]. Cornell University; 2016. Available from: http://hdl.handle.net/1813/43658

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


Cornell University

24. Gunceler, Deniz. Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents .

Degree: 2016, Cornell University

 Solvents are of great importance in many technological applications, but are difficult to study using standard, off-the-shelf ab initio electronic structure methods. This is because… (more)

Subjects/Keywords: Density Functional Theory; Solvation; Electronic Structure

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APA (6th Edition):

Gunceler, D. (2016). Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents . (Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/44292

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):

Gunceler, Deniz. “Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents .” 2016. Thesis, Cornell University. Accessed February 27, 2020. http://hdl.handle.net/1813/44292.

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

MLA Handbook (7th Edition):

Gunceler, Deniz. “Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents .” 2016. Web. 27 Feb 2020.

Vancouver:

Gunceler D. Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents . [Internet] [Thesis]. Cornell University; 2016. [cited 2020 Feb 27]. Available from: http://hdl.handle.net/1813/44292.

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

Council of Science Editors:

Gunceler D. Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents . [Thesis]. Cornell University; 2016. Available from: http://hdl.handle.net/1813/44292

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


Cornell University

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

Degree: 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 . (Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/36085

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):

Zhuang, Houlong. “Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications .” 2014. Thesis, Cornell University. Accessed February 27, 2020. http://hdl.handle.net/1813/36085.

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

MLA Handbook (7th Edition):

Zhuang, Houlong. “Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications .” 2014. Web. 27 Feb 2020.

Vancouver:

Zhuang H. Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications . [Internet] [Thesis]. Cornell University; 2014. [cited 2020 Feb 27]. Available from: http://hdl.handle.net/1813/36085.

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

Council of Science Editors:

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

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


Vanderbilt University

26. 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://etd.library.vanderbilt.edu/available/etd-03152011-155603/ ;

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, 2020. http://etd.library.vanderbilt.edu/available/etd-03152011-155603/ ;.

MLA Handbook (7th Edition):

Driscoll, Joseph Andrew. “Electron field emission in nanostructures: A first-principles study.” 2011. Web. 27 Feb 2020.

Vancouver:

Driscoll JA. Electron field emission in nanostructures: A first-principles study. [Internet] [Doctoral dissertation]. Vanderbilt University; 2011. [cited 2020 Feb 27]. Available from: http://etd.library.vanderbilt.edu/available/etd-03152011-155603/ ;.

Council of Science Editors:

Driscoll JA. Electron field emission in nanostructures: A first-principles study. [Doctoral Dissertation]. Vanderbilt University; 2011. Available from: http://etd.library.vanderbilt.edu/available/etd-03152011-155603/ ;


Vanderbilt University

27. 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://etd.library.vanderbilt.edu/available/etd-05162019-154431/ ;

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, 2020. http://etd.library.vanderbilt.edu/available/etd-05162019-154431/ ;.

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 2020.

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 2020 Feb 27]. Available from: http://etd.library.vanderbilt.edu/available/etd-05162019-154431/ ;.

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://etd.library.vanderbilt.edu/available/etd-05162019-154431/ ;


Université de Neuchâtel

28. 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, 2020. 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 2020.

Vancouver:

Battaglia C. Structural and electronic properties of self-assembled nanostructures on silicon surfaces. [Internet] [Thesis]. Université de Neuchâtel; 2008. [cited 2020 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 Texas – Austin

29. -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, 2020. 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 2020.

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 2020 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 New South Wales

30. Huang, Bosi. DFT study of tungstates for photocatalytic water splitting.

Degree: Materials Science & Engineering, 2019, University of New South Wales

 Photocatalytic and photoelectrochemical water splitting can play an important role in future renewable energy systems by allowing solar energy to be stored in the form… (more)

Subjects/Keywords: Density functional theory; Tungstates; Photocatalytic water splitting

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APA (6th Edition):

Huang, B. (2019). DFT study of tungstates for photocatalytic water splitting. (Masters Thesis). University of New South Wales. Retrieved from http://handle.unsw.edu.au/1959.4/64868

Chicago Manual of Style (16th Edition):

Huang, Bosi. “DFT study of tungstates for photocatalytic water splitting.” 2019. Masters Thesis, University of New South Wales. Accessed February 27, 2020. http://handle.unsw.edu.au/1959.4/64868.

MLA Handbook (7th Edition):

Huang, Bosi. “DFT study of tungstates for photocatalytic water splitting.” 2019. Web. 27 Feb 2020.

Vancouver:

Huang B. DFT study of tungstates for photocatalytic water splitting. [Internet] [Masters thesis]. University of New South Wales; 2019. [cited 2020 Feb 27]. Available from: http://handle.unsw.edu.au/1959.4/64868.

Council of Science Editors:

Huang B. DFT study of tungstates for photocatalytic water splitting. [Masters Thesis]. University of New South Wales; 2019. Available from: http://handle.unsw.edu.au/1959.4/64868

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