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You searched for subject:(Density Functional Theory). Showing records 1 – 30 of 1105 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Zhang J. Application of the density functional theory: from biomolecules to transition metal complexes. [Internet] [Doctoral dissertation]. University of Georgia; 2007. [cited 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Kim S. Applications of density functional theory: radiation-induced DNA damage. [Internet] [Doctoral dissertation]. University of Georgia; 2007. [cited 2019 Jun 15]. 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


Wake Forest University

3. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Arter C. FIRST-PRINCIPLES MODELING OF MOF74 FOR GAS SEQUESTRATION AND STORAGE APPLICATIONS. [Internet] [Thesis]. Wake Forest University; 2016. [cited 2019 Jun 15]. 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

4. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

wang l. Flow Equation Approach to the Hybrid DFT  – Anderson Model Description of Actinide Compounds. [Internet] [Doctoral dissertation]. Brown University; 2016. [cited 2019 Jun 15]. 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/


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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Pham A. Theoretical investigation of novel spin-polarized materials for spintronic applications. [Internet] [Doctoral dissertation]. University of New South Wales; 2014. [cited 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Schulte JB. Hard spheres within classical density functional theory and Min proteins in Escherichia coli. [Internet] [Doctoral dissertation]. Oregon State University; 2015. [cited 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Lehtinen PO. Magnetic Nature of Intrinsic Carbon Defects. [Internet] [Thesis]. Helsinki University of Technology; 2005. [cited 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Wannere CS. Structures, energetics, and magnetic property evaluations using density functional theory. [Internet] [Doctoral dissertation]. University of Georgia; 2003. [cited 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

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 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Papas BN. Benchmarking and application of density functional methods in computational chemistry. [Internet] [Doctoral dissertation]. University of Georgia; 2006. [cited 2019 Jun 15]. 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 June 15, 2019. http://hdl.handle.net/10036/90563.

MLA Handbook (7th Edition):

Fujita, Naomi. “Modelling of point and extended defects in Group IV semiconductors.” 2009. Web. 15 Jun 2019.

Vancouver:

Fujita N. Modelling of point and extended defects in Group IV semiconductors. [Internet] [Doctoral dissertation]. University of Exeter; 2009. [cited 2019 Jun 15]. 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 June 15, 2019. http://hdl.handle.net/10063/4906.

MLA Handbook (7th Edition):

Leeb, Nina. “Tracking the Source of Enantioselectivity.” 2015. Web. 15 Jun 2019.

Vancouver:

Leeb N. Tracking the Source of Enantioselectivity. [Internet] [Masters thesis]. Victoria University of Wellington; 2015. [cited 2019 Jun 15]. 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


The Ohio State University

13. 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 June 15, 2019. 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. 15 Jun 2019.

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 2019 Jun 15]. 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

14. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Shi T. Optoelectronic and Defect Properties in Earth Abundant Photovoltaic Materials: First-principle Calculations. [Internet] [Doctoral dissertation]. University of Toledo; 2014. [cited 2019 Jun 15]. 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

15. 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 June 15, 2019. 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. 15 Jun 2019.

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 2019 Jun 15]. 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

16. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Lin W. Decoupling of graphene from SiC(0001) surface by Au intercalation : A first-principles study. [Internet] [Thesis]. NSYSU; 2011. [cited 2019 Jun 15]. 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

17. 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 (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 June 15, 2019. 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. 15 Jun 2019.

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 2019 Jun 15]. 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


University of California – Berkeley

18. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Witte JK. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions. [Internet] [Thesis]. University of California – Berkeley; 2017. [cited 2019 Jun 15]. 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


University of California – Riverside

19. Su, Shanshan. Electric Field, Strain, Magnetic Proximity Effect in Two-Dimensional Heterostructures: A Theoretical Study.

Degree: Electrical Engineering, 2017, University of California – Riverside

 Due to the self-passivated and dangling bond free surfaces of two-dimensional (2D), a variety of vertical heterostructures are designed with a wide range of bandgap… (more)

Subjects/Keywords: Electrical engineering; density functional theory; materials science

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APA (6th Edition):

Su, S. (2017). Electric Field, Strain, Magnetic Proximity Effect in Two-Dimensional Heterostructures: A Theoretical Study. (Thesis). University of California – Riverside. Retrieved from http://www.escholarship.org/uc/item/9p7813z9

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):

Su, Shanshan. “Electric Field, Strain, Magnetic Proximity Effect in Two-Dimensional Heterostructures: A Theoretical Study.” 2017. Thesis, University of California – Riverside. Accessed June 15, 2019. http://www.escholarship.org/uc/item/9p7813z9.

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

MLA Handbook (7th Edition):

Su, Shanshan. “Electric Field, Strain, Magnetic Proximity Effect in Two-Dimensional Heterostructures: A Theoretical Study.” 2017. Web. 15 Jun 2019.

Vancouver:

Su S. Electric Field, Strain, Magnetic Proximity Effect in Two-Dimensional Heterostructures: A Theoretical Study. [Internet] [Thesis]. University of California – Riverside; 2017. [cited 2019 Jun 15]. Available from: http://www.escholarship.org/uc/item/9p7813z9.

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

Council of Science Editors:

Su S. Electric Field, Strain, Magnetic Proximity Effect in Two-Dimensional Heterostructures: A Theoretical Study. [Thesis]. University of California – Riverside; 2017. Available from: http://www.escholarship.org/uc/item/9p7813z9

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


Université de Neuchâtel

20. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Battaglia C. Structural and electronic properties of self-assembled nanostructures on silicon surfaces. [Internet] [Thesis]. Université de Neuchâtel; 2008. [cited 2019 Jun 15]. 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


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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Fuhrer TJ. Computational Study of the Properties and Stabilities of Endohedral Metallofullerenes. [Internet] [Doctoral dissertation]. Virginia Tech; 2013. [cited 2019 Jun 15]. 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


Cornell University

22. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Zhuang H. Computational Discovery And Design Of Novel Single-Layer Materials For Electronic And Energy Applications . [Internet] [Thesis]. Cornell University; 2014. [cited 2019 Jun 15]. 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


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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Letchworth Weaver K. Microscopically Detailed Joint Density-Functional Theory For The Electrode-Electrolyte Interface . [Internet] [Thesis]. Cornell University; 2016. [cited 2019 Jun 15]. 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 June 15, 2019. 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. 15 Jun 2019.

Vancouver:

Gunceler D. Joint Density-Functional Theory For Energetics And Spectroscopy In Complex Aqueous And Nonaqueous Solvents . [Internet] [Thesis]. Cornell University; 2016. [cited 2019 Jun 15]. 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


University of Oxford

25. Blake, Samuel. Exploring the Fermi surfaces of novel quantum materials using high magnetic fields.

Degree: PhD, 2016, University of Oxford

 This thesis presents the results of torque magnetometry and resistivity measurements of the electronic structure of novel quantum materials, specifically using the techniques of quantum… (more)

Subjects/Keywords: Condensed matter; Quantum oscillations; Density functional theory

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APA (6th Edition):

Blake, S. (2016). Exploring the Fermi surfaces of novel quantum materials using high magnetic fields. (Doctoral Dissertation). University of Oxford. Retrieved from https://ora.ox.ac.uk/objects/uuid:f5f618eb-f513-4a64-a599-4f404c2090bf ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.730344

Chicago Manual of Style (16th Edition):

Blake, Samuel. “Exploring the Fermi surfaces of novel quantum materials using high magnetic fields.” 2016. Doctoral Dissertation, University of Oxford. Accessed June 15, 2019. https://ora.ox.ac.uk/objects/uuid:f5f618eb-f513-4a64-a599-4f404c2090bf ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.730344.

MLA Handbook (7th Edition):

Blake, Samuel. “Exploring the Fermi surfaces of novel quantum materials using high magnetic fields.” 2016. Web. 15 Jun 2019.

Vancouver:

Blake S. Exploring the Fermi surfaces of novel quantum materials using high magnetic fields. [Internet] [Doctoral dissertation]. University of Oxford; 2016. [cited 2019 Jun 15]. Available from: https://ora.ox.ac.uk/objects/uuid:f5f618eb-f513-4a64-a599-4f404c2090bf ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.730344.

Council of Science Editors:

Blake S. Exploring the Fermi surfaces of novel quantum materials using high magnetic fields. [Doctoral Dissertation]. University of Oxford; 2016. Available from: https://ora.ox.ac.uk/objects/uuid:f5f618eb-f513-4a64-a599-4f404c2090bf ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.730344


University of Texas – Austin

26. -6008-5857. Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications.

Degree: 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. (Thesis). 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
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

-6008-5857. “Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications.” 2016. Thesis, University of Texas – Austin. Accessed June 15, 2019. http://hdl.handle.net/2152/40264.

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

MLA Handbook (7th Edition):

-6008-5857. “Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications.” 2016. Web. 15 Jun 2019.

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] [Thesis]. University of Texas – Austin; 2016. [cited 2019 Jun 15]. 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
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

-6008-5857. Advanced modeling for end-of-the-roadmap CMOS and potential beyond-CMOS applications. [Thesis]. 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
Not specified: Masters Thesis or Doctoral Dissertation


University of Texas – Austin

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

Degree: Materials Science and 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. (Thesis). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/67995

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):

Li, Xinyu, Ph D. “Computational investigation of functional perovskites.” 2018. Thesis, University of Texas – Austin. Accessed June 15, 2019. http://hdl.handle.net/2152/67995.

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

MLA Handbook (7th Edition):

Li, Xinyu, Ph D. “Computational investigation of functional perovskites.” 2018. Web. 15 Jun 2019.

Vancouver:

Li, Xinyu PD. Computational investigation of functional perovskites. [Internet] [Thesis]. University of Texas – Austin; 2018. [cited 2019 Jun 15]. Available from: http://hdl.handle.net/2152/67995.

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

Council of Science Editors:

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

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


University of Minnesota

28. 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 June 15, 2019. http://hdl.handle.net/11299/182795.

MLA Handbook (7th Edition):

Marell, Daniel. “Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory.” 2016. Web. 15 Jun 2019.

Vancouver:

Marell D. Understanding Organic Reaction Mechanisms Through Applications of Density-Functional Theory. [Internet] [Doctoral dissertation]. University of Minnesota; 2016. [cited 2019 Jun 15]. 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

29. 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 June 15, 2019. https://digitalrepository.unm.edu/chem_etds/38.

MLA Handbook (7th Edition):

Johnson, Ryan. “Theoretical Studies of Transition Metal Catalysis.” 2014. Web. 15 Jun 2019.

Vancouver:

Johnson R. Theoretical Studies of Transition Metal Catalysis. [Internet] [Doctoral dissertation]. University of New Mexico; 2014. [cited 2019 Jun 15]. 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 Arizona

30. Lockett, Lani Victoria. Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production .

Degree: 2009, University of Arizona

 The work presented in this dissertation focuses on the [FeFe]-hydrogenase active site as inspiration for the design and synthesis of complexes capable of the electrocatalytic… (more)

Subjects/Keywords: Catalysis; Density Functional Theory; Hydrogenase; Photoelectron Spectroscopy

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APA (6th Edition):

Lockett, L. V. (2009). Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production . (Doctoral Dissertation). University of Arizona. Retrieved from http://hdl.handle.net/10150/193874

Chicago Manual of Style (16th Edition):

Lockett, Lani Victoria. “Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production .” 2009. Doctoral Dissertation, University of Arizona. Accessed June 15, 2019. http://hdl.handle.net/10150/193874.

MLA Handbook (7th Edition):

Lockett, Lani Victoria. “Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production .” 2009. Web. 15 Jun 2019.

Vancouver:

Lockett LV. Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production . [Internet] [Doctoral dissertation]. University of Arizona; 2009. [cited 2019 Jun 15]. Available from: http://hdl.handle.net/10150/193874.

Council of Science Editors:

Lockett LV. Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production . [Doctoral Dissertation]. University of Arizona; 2009. Available from: http://hdl.handle.net/10150/193874

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