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Dates: 2015 – 2019

You searched for subject:( electronic structure theory). Showing records 1 – 30 of 32366 total matches.

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University of California – Berkeley

1. 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 September 22, 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. 22 Sep 2019.

Vancouver:

Witte JK. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions. [Internet] [Thesis]. University of California – Berkeley; 2017. [cited 2019 Sep 22]. Available from: http://www.escholarship.org/uc/item/7mc3k8tm.

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

Council of Science Editors:

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

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


Cornell University

2. 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 September 22, 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. 22 Sep 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 Sep 22]. 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


Vanderbilt University

3. 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 September 22, 2019. 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. 22 Sep 2019.

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 2019 Sep 22]. 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/ ;

4. Hicks, Jason M. Computational Studies Of Oxides Relevant To Clean Energy, Catalytic Processing Of Renewables, And Biological Systems.

Degree: PhD, Chemistry, 2018, University of North Dakota

  Computational chemistry has grown into a large field and is continuing to grow every year in both number and variety of applications. This dissertation… (more)

Subjects/Keywords: Cu2O2; electronic structure theory; GVVPT2; lignin; metalloid oxides; multireference perturbation theory

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APA (6th Edition):

Hicks, J. M. (2018). Computational Studies Of Oxides Relevant To Clean Energy, Catalytic Processing Of Renewables, And Biological Systems. (Doctoral Dissertation). University of North Dakota. Retrieved from https://commons.und.edu/theses/2232

Chicago Manual of Style (16th Edition):

Hicks, Jason M. “Computational Studies Of Oxides Relevant To Clean Energy, Catalytic Processing Of Renewables, And Biological Systems.” 2018. Doctoral Dissertation, University of North Dakota. Accessed September 22, 2019. https://commons.und.edu/theses/2232.

MLA Handbook (7th Edition):

Hicks, Jason M. “Computational Studies Of Oxides Relevant To Clean Energy, Catalytic Processing Of Renewables, And Biological Systems.” 2018. Web. 22 Sep 2019.

Vancouver:

Hicks JM. Computational Studies Of Oxides Relevant To Clean Energy, Catalytic Processing Of Renewables, And Biological Systems. [Internet] [Doctoral dissertation]. University of North Dakota; 2018. [cited 2019 Sep 22]. Available from: https://commons.und.edu/theses/2232.

Council of Science Editors:

Hicks JM. Computational Studies Of Oxides Relevant To Clean Energy, Catalytic Processing Of Renewables, And Biological Systems. [Doctoral Dissertation]. University of North Dakota; 2018. Available from: https://commons.und.edu/theses/2232

5. Li, Run. Theory And Application Development Of Electronic Structure Methods Involving Heavy Computation.

Degree: PhD, Chemistry, 2017, University of North Dakota

  The propargyl radical, the most stable isomer of C3H3, is very important in combustion reactions. However, theoretical calculations have never been able to find… (more)

Subjects/Keywords: electronic structure theory; GVVPT2; MPI; MRCISD(TQ); multireference perturbation theory; parallelization

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APA (6th Edition):

Li, R. (2017). Theory And Application Development Of Electronic Structure Methods Involving Heavy Computation. (Doctoral Dissertation). University of North Dakota. Retrieved from https://commons.und.edu/theses/2269

Chicago Manual of Style (16th Edition):

Li, Run. “Theory And Application Development Of Electronic Structure Methods Involving Heavy Computation.” 2017. Doctoral Dissertation, University of North Dakota. Accessed September 22, 2019. https://commons.und.edu/theses/2269.

MLA Handbook (7th Edition):

Li, Run. “Theory And Application Development Of Electronic Structure Methods Involving Heavy Computation.” 2017. Web. 22 Sep 2019.

Vancouver:

Li R. Theory And Application Development Of Electronic Structure Methods Involving Heavy Computation. [Internet] [Doctoral dissertation]. University of North Dakota; 2017. [cited 2019 Sep 22]. Available from: https://commons.und.edu/theses/2269.

Council of Science Editors:

Li R. Theory And Application Development Of Electronic Structure Methods Involving Heavy Computation. [Doctoral Dissertation]. University of North Dakota; 2017. Available from: https://commons.und.edu/theses/2269


Georgia Tech

6. Parrish, Robert M. Rank reduction methods in electronic structure theory.

Degree: PhD, Chemistry and Biochemistry, 2015, Georgia Tech

 Quantum chemistry is plagued by the presence of high-rank quantities, stemming from the N-body nature of the electronic Schrödinger equation. These high-rank quantities present a… (more)

Subjects/Keywords: Rank reduction; Electronic structure theory; Tensor decomposition; Intermolecular interactions

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APA (6th Edition):

Parrish, R. M. (2015). Rank reduction methods in electronic structure theory. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/53850

Chicago Manual of Style (16th Edition):

Parrish, Robert M. “Rank reduction methods in electronic structure theory.” 2015. Doctoral Dissertation, Georgia Tech. Accessed September 22, 2019. http://hdl.handle.net/1853/53850.

MLA Handbook (7th Edition):

Parrish, Robert M. “Rank reduction methods in electronic structure theory.” 2015. Web. 22 Sep 2019.

Vancouver:

Parrish RM. Rank reduction methods in electronic structure theory. [Internet] [Doctoral dissertation]. Georgia Tech; 2015. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/1853/53850.

Council of Science Editors:

Parrish RM. Rank reduction methods in electronic structure theory. [Doctoral Dissertation]. Georgia Tech; 2015. Available from: http://hdl.handle.net/1853/53850


University of California – Irvine

7. Krull, Brandon. Development of non-local density functionals.

Degree: Chemistry, 2015, University of California – Irvine

 This thesis focuses on the use and development of electronic structure methods in the density functional theory (DFT) framework. The first half is devoted to… (more)

Subjects/Keywords: Chemistry; Density functional theory; Electronic structure; Method development; Theoretical chemistry

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APA (6th Edition):

Krull, B. (2015). Development of non-local density functionals. (Thesis). University of California – Irvine. Retrieved from http://www.escholarship.org/uc/item/0pf3g4wj

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):

Krull, Brandon. “Development of non-local density functionals.” 2015. Thesis, University of California – Irvine. Accessed September 22, 2019. http://www.escholarship.org/uc/item/0pf3g4wj.

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

MLA Handbook (7th Edition):

Krull, Brandon. “Development of non-local density functionals.” 2015. Web. 22 Sep 2019.

Vancouver:

Krull B. Development of non-local density functionals. [Internet] [Thesis]. University of California – Irvine; 2015. [cited 2019 Sep 22]. Available from: http://www.escholarship.org/uc/item/0pf3g4wj.

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

Council of Science Editors:

Krull B. Development of non-local density functionals. [Thesis]. University of California – Irvine; 2015. Available from: http://www.escholarship.org/uc/item/0pf3g4wj

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


Princeton University

8. Guo, Sheng. Perturbation Theories Based on the Density Matrix Renormalization Group .

Degree: PhD, 2018, Princeton University

 This thesis describes the development of perturbation theories based on the density matrix renormalization group (DMRG) and their applications to strongly correlated electronic systems. We… (more)

Subjects/Keywords: Density matrix renormalization group; Electronic structure; Perturbation theory; Strong correlations

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APA (6th Edition):

Guo, S. (2018). Perturbation Theories Based on the Density Matrix Renormalization Group . (Doctoral Dissertation). Princeton University. Retrieved from http://arks.princeton.edu/ark:/88435/dsp01mg74qp81f

Chicago Manual of Style (16th Edition):

Guo, Sheng. “Perturbation Theories Based on the Density Matrix Renormalization Group .” 2018. Doctoral Dissertation, Princeton University. Accessed September 22, 2019. http://arks.princeton.edu/ark:/88435/dsp01mg74qp81f.

MLA Handbook (7th Edition):

Guo, Sheng. “Perturbation Theories Based on the Density Matrix Renormalization Group .” 2018. Web. 22 Sep 2019.

Vancouver:

Guo S. Perturbation Theories Based on the Density Matrix Renormalization Group . [Internet] [Doctoral dissertation]. Princeton University; 2018. [cited 2019 Sep 22]. Available from: http://arks.princeton.edu/ark:/88435/dsp01mg74qp81f.

Council of Science Editors:

Guo S. Perturbation Theories Based on the Density Matrix Renormalization Group . [Doctoral Dissertation]. Princeton University; 2018. Available from: http://arks.princeton.edu/ark:/88435/dsp01mg74qp81f


Boise State University

9. Prince, Jonathan. Modern Electronic Structure Theory: The Search for Chemical Accuracy.

Degree: 2018, Boise State University

Electronic structure theory has progressed significantly within the last few decades, venturing far from the early days of the Hartree-Fock self-consistent field method. Modern electronic(more)

Subjects/Keywords: theoretical chemistry; electronic structure theory; computational chemistry; compound methods; Physical Chemistry

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APA (6th Edition):

Prince, J. (2018). Modern Electronic Structure Theory: The Search for Chemical Accuracy. (Thesis). Boise State University. Retrieved from https://scholarworks.boisestate.edu/td/1436

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):

Prince, Jonathan. “Modern Electronic Structure Theory: The Search for Chemical Accuracy.” 2018. Thesis, Boise State University. Accessed September 22, 2019. https://scholarworks.boisestate.edu/td/1436.

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

MLA Handbook (7th Edition):

Prince, Jonathan. “Modern Electronic Structure Theory: The Search for Chemical Accuracy.” 2018. Web. 22 Sep 2019.

Vancouver:

Prince J. Modern Electronic Structure Theory: The Search for Chemical Accuracy. [Internet] [Thesis]. Boise State University; 2018. [cited 2019 Sep 22]. Available from: https://scholarworks.boisestate.edu/td/1436.

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

Council of Science Editors:

Prince J. Modern Electronic Structure Theory: The Search for Chemical Accuracy. [Thesis]. Boise State University; 2018. Available from: https://scholarworks.boisestate.edu/td/1436

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


University of Cambridge

10. Schwarz, Lauretta Rebecca. Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes.

Degree: PhD, 2017, University of Cambridge

 This thesis is concerned with the development of a Projector Quantum Monte Carlo method for non-linear wavefunction ansatzes and its application to strongly correlated materials.… (more)

Subjects/Keywords: 541; theoretical chemistry; electronic structure theory; Quantum Monte Carlo methods

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APA (6th Edition):

Schwarz, L. R. (2017). Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/267871 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725571

Chicago Manual of Style (16th Edition):

Schwarz, Lauretta Rebecca. “Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes.” 2017. Doctoral Dissertation, University of Cambridge. Accessed September 22, 2019. https://www.repository.cam.ac.uk/handle/1810/267871 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725571.

MLA Handbook (7th Edition):

Schwarz, Lauretta Rebecca. “Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes.” 2017. Web. 22 Sep 2019.

Vancouver:

Schwarz LR. Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes. [Internet] [Doctoral dissertation]. University of Cambridge; 2017. [cited 2019 Sep 22]. Available from: https://www.repository.cam.ac.uk/handle/1810/267871 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725571.

Council of Science Editors:

Schwarz LR. Projector Quantum Monte Carlo methods for linear and non-linear wavefunction ansatzes. [Doctoral Dissertation]. University of Cambridge; 2017. Available from: https://www.repository.cam.ac.uk/handle/1810/267871 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725571


University of Cambridge

11. Schwarz, Lauretta Rebecca. Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes .

Degree: 2017, University of Cambridge

 This thesis is concerned with the development of a Projector Quantum Monte Carlo method for non-linear wavefunction ansatzes and its application to strongly correlated materials.… (more)

Subjects/Keywords: theoretical chemistry; electronic structure theory; Quantum Monte Carlo methods

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

APA (6th Edition):

Schwarz, L. R. (2017). Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes . (Thesis). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/267871

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):

Schwarz, Lauretta Rebecca. “Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes .” 2017. Thesis, University of Cambridge. Accessed September 22, 2019. https://www.repository.cam.ac.uk/handle/1810/267871.

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

MLA Handbook (7th Edition):

Schwarz, Lauretta Rebecca. “Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes .” 2017. Web. 22 Sep 2019.

Vancouver:

Schwarz LR. Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes . [Internet] [Thesis]. University of Cambridge; 2017. [cited 2019 Sep 22]. Available from: https://www.repository.cam.ac.uk/handle/1810/267871.

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

Council of Science Editors:

Schwarz LR. Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes . [Thesis]. University of Cambridge; 2017. Available from: https://www.repository.cam.ac.uk/handle/1810/267871

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


University of Illinois – Urbana-Champaign

12. Johnson, Cole M. Monte Carlo explicitly correlated methods.

Degree: PhD, Chemistry, 2018, University of Illinois – Urbana-Champaign

 Solving the non-relativistic time-independent electronic Schrödinger equation is in general difficult and requires approximation. For experimental accuracy, wave-function based methods require a large set of… (more)

Subjects/Keywords: Electronic structure theory; Explicitly correlated methods; Monte Carlo

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APA (6th Edition):

Johnson, C. M. (2018). Monte Carlo explicitly correlated methods. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/100987

Chicago Manual of Style (16th Edition):

Johnson, Cole M. “Monte Carlo explicitly correlated methods.” 2018. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed September 22, 2019. http://hdl.handle.net/2142/100987.

MLA Handbook (7th Edition):

Johnson, Cole M. “Monte Carlo explicitly correlated methods.” 2018. Web. 22 Sep 2019.

Vancouver:

Johnson CM. Monte Carlo explicitly correlated methods. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/2142/100987.

Council of Science Editors:

Johnson CM. Monte Carlo explicitly correlated methods. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2018. Available from: http://hdl.handle.net/2142/100987


Cornell University

13. Fuemmeler, Eric. Quantum Mechanical Studies of Nonadiabatic Systems .

Degree: 2018, Cornell University

 Understanding nonadiabatic processes is tantamount to understanding the mechanisms underlying phenomena such as energy transfer in photovoltaic cells and catalysis at metal surfaces. A complete… (more)

Subjects/Keywords: quantum dynamics; electronic structure theory; Excited States; Chemistry

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APA (6th Edition):

Fuemmeler, E. (2018). Quantum Mechanical Studies of Nonadiabatic Systems . (Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/59462

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):

Fuemmeler, Eric. “Quantum Mechanical Studies of Nonadiabatic Systems .” 2018. Thesis, Cornell University. Accessed September 22, 2019. http://hdl.handle.net/1813/59462.

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

MLA Handbook (7th Edition):

Fuemmeler, Eric. “Quantum Mechanical Studies of Nonadiabatic Systems .” 2018. Web. 22 Sep 2019.

Vancouver:

Fuemmeler E. Quantum Mechanical Studies of Nonadiabatic Systems . [Internet] [Thesis]. Cornell University; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/1813/59462.

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

Council of Science Editors:

Fuemmeler E. Quantum Mechanical Studies of Nonadiabatic Systems . [Thesis]. Cornell University; 2018. Available from: http://hdl.handle.net/1813/59462

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


University of Pennsylvania

14. Ou, Qi. Tddft Derivative Couplings And Other Topics In Quantum Chemistry.

Degree: 2017, University of Pennsylvania

 Photochemical reactions, which involve both the ground and excited electronic states of a molecule, can promote processes otherwise inaccessible by normal reactions. In general, photochemical… (more)

Subjects/Keywords: conical intersection; derivative coupling; electronic structure theory; nonadiabatic; tddft; Chemistry

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APA (6th Edition):

Ou, Q. (2017). Tddft Derivative Couplings And Other Topics In Quantum Chemistry. (Thesis). University of Pennsylvania. Retrieved from https://repository.upenn.edu/edissertations/2509

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):

Ou, Qi. “Tddft Derivative Couplings And Other Topics In Quantum Chemistry.” 2017. Thesis, University of Pennsylvania. Accessed September 22, 2019. https://repository.upenn.edu/edissertations/2509.

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

MLA Handbook (7th Edition):

Ou, Qi. “Tddft Derivative Couplings And Other Topics In Quantum Chemistry.” 2017. Web. 22 Sep 2019.

Vancouver:

Ou Q. Tddft Derivative Couplings And Other Topics In Quantum Chemistry. [Internet] [Thesis]. University of Pennsylvania; 2017. [cited 2019 Sep 22]. Available from: https://repository.upenn.edu/edissertations/2509.

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

Council of Science Editors:

Ou Q. Tddft Derivative Couplings And Other Topics In Quantum Chemistry. [Thesis]. University of Pennsylvania; 2017. Available from: https://repository.upenn.edu/edissertations/2509

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

15. ROYCHOUDHURY, SUBHAYAN. Ab Initio calculation of parameters for electron and spin transport in organic crystals.

Degree: School of Physics. Discipline of Physics, 2018, Trinity College Dublin

 Organic semiconductors offer several crucial advantages over their inorganic counterparts in electronic and spintronic applications. Besides offering structural advantages such as variety and flexibility, organic… (more)

Subjects/Keywords: Organic Electronics; Density Functional Theory; Electronic Structure Theory; Materials Science; Computational Physics; Condensed Matter Physics

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APA (6th Edition):

ROYCHOUDHURY, S. (2018). Ab Initio calculation of parameters for electron and spin transport in organic crystals. (Thesis). Trinity College Dublin. Retrieved from http://hdl.handle.net/2262/82724

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):

ROYCHOUDHURY, SUBHAYAN. “Ab Initio calculation of parameters for electron and spin transport in organic crystals.” 2018. Thesis, Trinity College Dublin. Accessed September 22, 2019. http://hdl.handle.net/2262/82724.

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

MLA Handbook (7th Edition):

ROYCHOUDHURY, SUBHAYAN. “Ab Initio calculation of parameters for electron and spin transport in organic crystals.” 2018. Web. 22 Sep 2019.

Vancouver:

ROYCHOUDHURY S. Ab Initio calculation of parameters for electron and spin transport in organic crystals. [Internet] [Thesis]. Trinity College Dublin; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/2262/82724.

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

Council of Science Editors:

ROYCHOUDHURY S. Ab Initio calculation of parameters for electron and spin transport in organic crystals. [Thesis]. Trinity College Dublin; 2018. Available from: http://hdl.handle.net/2262/82724

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


Columbia University

16. Weisman, Andrew Lee. Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function.

Degree: 2017, Columbia University

Electronic structure calculation is an essential approach for determining the structure and function of molecules and is therefore of critical interest to physics, chemistry, and… (more)

Subjects/Keywords: Molecular structure; Molecular structure – Analysis; Raman spectroscopy; Oligothiophenes; Electronic structure; Chemistry, Physical and theoretical; Quantum theory; Renewable energy sources

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

APA (6th Edition):

Weisman, A. L. (2017). Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function. (Doctoral Dissertation). Columbia University. Retrieved from https://doi.org/10.7916/D8N58S40

Chicago Manual of Style (16th Edition):

Weisman, Andrew Lee. “Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function.” 2017. Doctoral Dissertation, Columbia University. Accessed September 22, 2019. https://doi.org/10.7916/D8N58S40.

MLA Handbook (7th Edition):

Weisman, Andrew Lee. “Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function.” 2017. Web. 22 Sep 2019.

Vancouver:

Weisman AL. Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function. [Internet] [Doctoral dissertation]. Columbia University; 2017. [cited 2019 Sep 22]. Available from: https://doi.org/10.7916/D8N58S40.

Council of Science Editors:

Weisman AL. Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function. [Doctoral Dissertation]. Columbia University; 2017. Available from: https://doi.org/10.7916/D8N58S40


University of Washington

17. Williams-Young, David Bruce. Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response.

Degree: PhD, 2018, University of Washington

 In the context of electronic structure theory, formal theoretical development must be accompanied by efficient and scalable computer implementation in order to study molecular systems… (more)

Subjects/Keywords: Electronic Structure Theory; High Performance Computing; Molecular Response; Numerical Methods; Relativity; Theoretical Chemistry; Chemistry; Chemistry

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APA (6th Edition):

Williams-Young, D. B. (2018). Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response. (Doctoral Dissertation). University of Washington. Retrieved from http://hdl.handle.net/1773/42243

Chicago Manual of Style (16th Edition):

Williams-Young, David Bruce. “Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response.” 2018. Doctoral Dissertation, University of Washington. Accessed September 22, 2019. http://hdl.handle.net/1773/42243.

MLA Handbook (7th Edition):

Williams-Young, David Bruce. “Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response.” 2018. Web. 22 Sep 2019.

Vancouver:

Williams-Young DB. Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response. [Internet] [Doctoral dissertation]. University of Washington; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/1773/42243.

Council of Science Editors:

Williams-Young DB. Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response. [Doctoral Dissertation]. University of Washington; 2018. Available from: http://hdl.handle.net/1773/42243


University of Cambridge

18. Constantinescu, Gabriel Cristian. Large-scale density functional theory study of van-der-Waals heterostructures.

Degree: PhD, 2018, University of Cambridge

 Research on two-dimensional (2D) materials currently occupies a sizeable fraction of the materials science community, which has led to the development of a comprehensive body… (more)

Subjects/Keywords: Condensed Matter; Physics; 2D materials; Density Functional Theory; Electronic Structure; Device Simulation; Vibrational Properties; Crystals

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APA (6th Edition):

Constantinescu, G. C. (2018). Large-scale density functional theory study of van-der-Waals heterostructures. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/274876 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704

Chicago Manual of Style (16th Edition):

Constantinescu, Gabriel Cristian. “Large-scale density functional theory study of van-der-Waals heterostructures.” 2018. Doctoral Dissertation, University of Cambridge. Accessed September 22, 2019. https://www.repository.cam.ac.uk/handle/1810/274876 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704.

MLA Handbook (7th Edition):

Constantinescu, Gabriel Cristian. “Large-scale density functional theory study of van-der-Waals heterostructures.” 2018. Web. 22 Sep 2019.

Vancouver:

Constantinescu GC. Large-scale density functional theory study of van-der-Waals heterostructures. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2019 Sep 22]. Available from: https://www.repository.cam.ac.uk/handle/1810/274876 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704.

Council of Science Editors:

Constantinescu GC. Large-scale density functional theory study of van-der-Waals heterostructures. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/274876 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704


UCLA

19. Park, Chun Soo. Prediction of High-Performance Thermoelectric Materials and Optimal Electronic Structures for Thermoelectricity.

Degree: Materials Science and Engineering, 2019, UCLA

 The thermoelectric figures of merit of bulk materials up to date have not overcome zT = 3, and only in rare occasions have they surpassed… (more)

Subjects/Keywords: Materials Science; Applied physics; Density-functional theory; Electronic Structure; First-principles; Lattice Dynamics; Thermoelectrics; Transport

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APA (6th Edition):

Park, C. S. (2019). Prediction of High-Performance Thermoelectric Materials and Optimal Electronic Structures for Thermoelectricity. (Thesis). UCLA. Retrieved from http://www.escholarship.org/uc/item/98r39679

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):

Park, Chun Soo. “Prediction of High-Performance Thermoelectric Materials and Optimal Electronic Structures for Thermoelectricity.” 2019. Thesis, UCLA. Accessed September 22, 2019. http://www.escholarship.org/uc/item/98r39679.

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

MLA Handbook (7th Edition):

Park, Chun Soo. “Prediction of High-Performance Thermoelectric Materials and Optimal Electronic Structures for Thermoelectricity.” 2019. Web. 22 Sep 2019.

Vancouver:

Park CS. Prediction of High-Performance Thermoelectric Materials and Optimal Electronic Structures for Thermoelectricity. [Internet] [Thesis]. UCLA; 2019. [cited 2019 Sep 22]. Available from: http://www.escholarship.org/uc/item/98r39679.

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

Council of Science Editors:

Park CS. Prediction of High-Performance Thermoelectric Materials and Optimal Electronic Structures for Thermoelectricity. [Thesis]. UCLA; 2019. Available from: http://www.escholarship.org/uc/item/98r39679

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


Virginia Tech

20. Peng, Chong. Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches.

Degree: PhD, Chemistry, 2018, Virginia Tech

 Accurate correlated electronic structure methods involve a significant amount of computations and can be only employed to small molecular systems. For example, the coupled-cluster singles,… (more)

Subjects/Keywords: Quantum Chemistry; Electronic Structure Theory; Explicitly Correlated Coupled-Cluster Methods; Parallel Computing

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APA (6th Edition):

Peng, C. (2018). Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/82971

Chicago Manual of Style (16th Edition):

Peng, Chong. “Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches.” 2018. Doctoral Dissertation, Virginia Tech. Accessed September 22, 2019. http://hdl.handle.net/10919/82971.

MLA Handbook (7th Edition):

Peng, Chong. “Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches.” 2018. Web. 22 Sep 2019.

Vancouver:

Peng C. Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches. [Internet] [Doctoral dissertation]. Virginia Tech; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/10919/82971.

Council of Science Editors:

Peng C. Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches. [Doctoral Dissertation]. Virginia Tech; 2018. Available from: http://hdl.handle.net/10919/82971


University of Cambridge

21. Constantinescu, Gabriel Cristian. Large-scale density functional theory study of van-der-Waals heterostructures .

Degree: 2018, University of Cambridge

 Research on two-dimensional (2D) materials currently occupies a sizeable fraction of the materials science community, which has led to the development of a comprehensive body… (more)

Subjects/Keywords: Condensed Matter; Physics; 2D materials; Density Functional Theory; Electronic Structure; Device Simulation; Vibrational Properties; Crystals

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

APA (6th Edition):

Constantinescu, G. C. (2018). Large-scale density functional theory study of van-der-Waals heterostructures . (Thesis). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/274876

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):

Constantinescu, Gabriel Cristian. “Large-scale density functional theory study of van-der-Waals heterostructures .” 2018. Thesis, University of Cambridge. Accessed September 22, 2019. https://www.repository.cam.ac.uk/handle/1810/274876.

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

MLA Handbook (7th Edition):

Constantinescu, Gabriel Cristian. “Large-scale density functional theory study of van-der-Waals heterostructures .” 2018. Web. 22 Sep 2019.

Vancouver:

Constantinescu GC. Large-scale density functional theory study of van-der-Waals heterostructures . [Internet] [Thesis]. University of Cambridge; 2018. [cited 2019 Sep 22]. Available from: https://www.repository.cam.ac.uk/handle/1810/274876.

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

Council of Science Editors:

Constantinescu GC. Large-scale density functional theory study of van-der-Waals heterostructures . [Thesis]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/274876

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


University of Minnesota

22. Ghosh, Soumen. Static and Dynamic Charge and Energy Transport in Organic Electronics.

Degree: PhD, Chemistry, 2018, University of Minnesota

 Organic electronic materials are a new generation of materials that have the potential to move our society to clean and renewable energy sources, but the… (more)

Subjects/Keywords: Charge transport; Density functional theory; Electronic structure methods; Energy transport; Organic elctronics; Real-time dynamics

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APA (6th Edition):

Ghosh, S. (2018). Static and Dynamic Charge and Energy Transport in Organic Electronics. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/200186

Chicago Manual of Style (16th Edition):

Ghosh, Soumen. “Static and Dynamic Charge and Energy Transport in Organic Electronics.” 2018. Doctoral Dissertation, University of Minnesota. Accessed September 22, 2019. http://hdl.handle.net/11299/200186.

MLA Handbook (7th Edition):

Ghosh, Soumen. “Static and Dynamic Charge and Energy Transport in Organic Electronics.” 2018. Web. 22 Sep 2019.

Vancouver:

Ghosh S. Static and Dynamic Charge and Energy Transport in Organic Electronics. [Internet] [Doctoral dissertation]. University of Minnesota; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/11299/200186.

Council of Science Editors:

Ghosh S. Static and Dynamic Charge and Energy Transport in Organic Electronics. [Doctoral Dissertation]. University of Minnesota; 2018. Available from: http://hdl.handle.net/11299/200186


Cornell University

23. Holmes, Adam. Advances in deterministic, stochastic, and semistochastic quantum chemistry .

Degree: 2017, Cornell University

 In this dissertation, I present my original research in the development of algorithms for computing ground-state properties of strongly-correlated electronic systems from first principles. I… (more)

Subjects/Keywords: Computer science; electronic structure theory; quantum Monte Carlo; strongly-correlated electrons; Quantum physics; Molecular chemistry

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APA (6th Edition):

Holmes, A. (2017). Advances in deterministic, stochastic, and semistochastic quantum chemistry . (Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/47777

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):

Holmes, Adam. “Advances in deterministic, stochastic, and semistochastic quantum chemistry .” 2017. Thesis, Cornell University. Accessed September 22, 2019. http://hdl.handle.net/1813/47777.

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

MLA Handbook (7th Edition):

Holmes, Adam. “Advances in deterministic, stochastic, and semistochastic quantum chemistry .” 2017. Web. 22 Sep 2019.

Vancouver:

Holmes A. Advances in deterministic, stochastic, and semistochastic quantum chemistry . [Internet] [Thesis]. Cornell University; 2017. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/1813/47777.

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

Council of Science Editors:

Holmes A. Advances in deterministic, stochastic, and semistochastic quantum chemistry . [Thesis]. Cornell University; 2017. Available from: http://hdl.handle.net/1813/47777

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

24. Decolvenaere, Elizabeth Rio. Improving Ab-Initio Simulations of Ordering Phenomena in Transition Metal Alloys.

Degree: 2017, University of California – eScholarship, University of California

 Density functional theory (DFT) is undergoing a shift from a descriptive to a predictive tool in the field of solid state physics, with undertakings like… (more)

Subjects/Keywords: Materials Science; Chemical engineering; Density Functional Theory; Electronic Structure; Magnetism; Maximum Entropy; Thermodynamics; Transition Metals

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APA (6th Edition):

Decolvenaere, E. R. (2017). Improving Ab-Initio Simulations of Ordering Phenomena in Transition Metal Alloys. (Thesis). University of California – eScholarship, University of California. Retrieved from http://www.escholarship.org/uc/item/0fw0w672

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):

Decolvenaere, Elizabeth Rio. “Improving Ab-Initio Simulations of Ordering Phenomena in Transition Metal Alloys.” 2017. Thesis, University of California – eScholarship, University of California. Accessed September 22, 2019. http://www.escholarship.org/uc/item/0fw0w672.

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

MLA Handbook (7th Edition):

Decolvenaere, Elizabeth Rio. “Improving Ab-Initio Simulations of Ordering Phenomena in Transition Metal Alloys.” 2017. Web. 22 Sep 2019.

Vancouver:

Decolvenaere ER. Improving Ab-Initio Simulations of Ordering Phenomena in Transition Metal Alloys. [Internet] [Thesis]. University of California – eScholarship, University of California; 2017. [cited 2019 Sep 22]. Available from: http://www.escholarship.org/uc/item/0fw0w672.

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

Council of Science Editors:

Decolvenaere ER. Improving Ab-Initio Simulations of Ordering Phenomena in Transition Metal Alloys. [Thesis]. University of California – eScholarship, University of California; 2017. Available from: http://www.escholarship.org/uc/item/0fw0w672

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


Michigan State University

25. Sun, Cheng. Electronic structure and dynamics in colloidal graphene quantum dots.

Degree: 2016, Michigan State University

Thesis Ph. D. Michigan State University. Physics 2016.

I present studies of excitons in graphene quantum dots (GQDs), a class of electronicallyquasi-zero-dimensional materials with a… (more)

Subjects/Keywords: Semiconductor nanocrystals; Quantum dots; Graphene; Exciton theory; Electronic structure; Molecular dynamics; Physics

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APA (6th Edition):

Sun, C. (2016). Electronic structure and dynamics in colloidal graphene quantum dots. (Thesis). Michigan State University. Retrieved from http://etd.lib.msu.edu/islandora/object/etd:3975

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):

Sun, Cheng. “Electronic structure and dynamics in colloidal graphene quantum dots.” 2016. Thesis, Michigan State University. Accessed September 22, 2019. http://etd.lib.msu.edu/islandora/object/etd:3975.

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

MLA Handbook (7th Edition):

Sun, Cheng. “Electronic structure and dynamics in colloidal graphene quantum dots.” 2016. Web. 22 Sep 2019.

Vancouver:

Sun C. Electronic structure and dynamics in colloidal graphene quantum dots. [Internet] [Thesis]. Michigan State University; 2016. [cited 2019 Sep 22]. Available from: http://etd.lib.msu.edu/islandora/object/etd:3975.

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

Council of Science Editors:

Sun C. Electronic structure and dynamics in colloidal graphene quantum dots. [Thesis]. Michigan State University; 2016. Available from: http://etd.lib.msu.edu/islandora/object/etd:3975

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


University of Texas – Austin

26. Lena, Charles Manuel. Scalable electronic structure methods to solve the Kohn-Sham equation.

Degree: PhD, Chemical Engineering, 2018, University of Texas – Austin

 From the single hydrogen to proteins in the hundreds of thousands of kilodaltons, scientists can use the electronic structure of interacting atoms to predict their… (more)

Subjects/Keywords: Kohn-Sham equations; Density functional theory; High performance computing; Massively parallel computing; Electronic structure problem

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APA (6th Edition):

Lena, C. M. (2018). Scalable electronic structure methods to solve the Kohn-Sham equation. (Doctoral Dissertation). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/63299

Chicago Manual of Style (16th Edition):

Lena, Charles Manuel. “Scalable electronic structure methods to solve the Kohn-Sham equation.” 2018. Doctoral Dissertation, University of Texas – Austin. Accessed September 22, 2019. http://hdl.handle.net/2152/63299.

MLA Handbook (7th Edition):

Lena, Charles Manuel. “Scalable electronic structure methods to solve the Kohn-Sham equation.” 2018. Web. 22 Sep 2019.

Vancouver:

Lena CM. Scalable electronic structure methods to solve the Kohn-Sham equation. [Internet] [Doctoral dissertation]. University of Texas – Austin; 2018. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/2152/63299.

Council of Science Editors:

Lena CM. Scalable electronic structure methods to solve the Kohn-Sham equation. [Doctoral Dissertation]. University of Texas – Austin; 2018. Available from: http://hdl.handle.net/2152/63299


Texas State University – San Marcos

27. -4147-7537. First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides.

Degree: MS, Physics, 2018, Texas State University – San Marcos

 The need for well understood, commercially available p-type transparent conducting oxides for incorporation into basic transparent semiconducting devices alongside their already well understood and available… (more)

Subjects/Keywords: Physics; Density Functional Theory; Crystal Structure; Electronic Structure; Hole Effective Masses; Optical Properties; Defects; Dopants; Transparent Conducting Oxides

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

APA (6th Edition):

-4147-7537. (2018). First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides. (Masters Thesis). Texas State University – San Marcos. Retrieved from https://digital.library.txstate.edu/handle/10877/7756

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

Chicago Manual of Style (16th Edition):

-4147-7537. “First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides.” 2018. Masters Thesis, Texas State University – San Marcos. Accessed September 22, 2019. https://digital.library.txstate.edu/handle/10877/7756.

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

MLA Handbook (7th Edition):

-4147-7537. “First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides.” 2018. Web. 22 Sep 2019.

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

Vancouver:

-4147-7537. First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides. [Internet] [Masters thesis]. Texas State University – San Marcos; 2018. [cited 2019 Sep 22]. Available from: https://digital.library.txstate.edu/handle/10877/7756.

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

Council of Science Editors:

-4147-7537. First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides. [Masters Thesis]. Texas State University – San Marcos; 2018. Available from: https://digital.library.txstate.edu/handle/10877/7756

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


Texas State University – San Marcos

28. -4147-7537. First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides.

Degree: MS, Physics, 2018, Texas State University – San Marcos

 The need for well understood, commercially available p-type transparent conducting oxides for incorporation into basic transparent semiconducting devices alongside their already well understood and available… (more)

Subjects/Keywords: Physics; Density Functional Theory; Crystal Structure; Electronic Structure; Hole Effective Masses; Optical Properties; Defects; Dopants; Transparent Conducting Oxides

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

APA (6th Edition):

-4147-7537. (2018). First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides. (Masters Thesis). Texas State University – San Marcos. Retrieved from https://digital.library.txstate.edu/handle/10877/7757

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

Chicago Manual of Style (16th Edition):

-4147-7537. “First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides.” 2018. Masters Thesis, Texas State University – San Marcos. Accessed September 22, 2019. https://digital.library.txstate.edu/handle/10877/7757.

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

MLA Handbook (7th Edition):

-4147-7537. “First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides.” 2018. Web. 22 Sep 2019.

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

Vancouver:

-4147-7537. First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides. [Internet] [Masters thesis]. Texas State University – San Marcos; 2018. [cited 2019 Sep 22]. Available from: https://digital.library.txstate.edu/handle/10877/7757.

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

Council of Science Editors:

-4147-7537. First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides. [Masters Thesis]. Texas State University – San Marcos; 2018. Available from: https://digital.library.txstate.edu/handle/10877/7757

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


Texas A&M University

29. Woods, Toby John. Geometric and Electronic Control of the Magnetic Properties of First-Row Transition Metal Complexes.

Degree: PhD, Chemistry, 2016, Texas A&M University

 The realization that [Mn12(CH3COO)16(H2O)4O12]•2CH3COOH•2H2O (Mn12OAc) displayed magnetic hysteresis, a phenomenon usually associated with permanent bulk magnets, was a truly remarkable discovery since Mn12OAc is a… (more)

Subjects/Keywords: magnetism; electronic structure

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APA (6th Edition):

Woods, T. J. (2016). Geometric and Electronic Control of the Magnetic Properties of First-Row Transition Metal Complexes. (Doctoral Dissertation). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/157980

Chicago Manual of Style (16th Edition):

Woods, Toby John. “Geometric and Electronic Control of the Magnetic Properties of First-Row Transition Metal Complexes.” 2016. Doctoral Dissertation, Texas A&M University. Accessed September 22, 2019. http://hdl.handle.net/1969.1/157980.

MLA Handbook (7th Edition):

Woods, Toby John. “Geometric and Electronic Control of the Magnetic Properties of First-Row Transition Metal Complexes.” 2016. Web. 22 Sep 2019.

Vancouver:

Woods TJ. Geometric and Electronic Control of the Magnetic Properties of First-Row Transition Metal Complexes. [Internet] [Doctoral dissertation]. Texas A&M University; 2016. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/1969.1/157980.

Council of Science Editors:

Woods TJ. Geometric and Electronic Control of the Magnetic Properties of First-Row Transition Metal Complexes. [Doctoral Dissertation]. Texas A&M University; 2016. Available from: http://hdl.handle.net/1969.1/157980


University of California – Berkeley

30. Mardirossian, Narbe. Designing and Assessing Density Functionals.

Degree: Chemistry, 2016, University of California – Berkeley

 This thesis is concerned with the development of minimally-parameterized and highly-transferable density functionals. A methodology for searching a given functional space is developed and used… (more)

Subjects/Keywords: Chemistry; Physical chemistry; computational chemistry; density functional theory; DFT; electronic structure theory; least-squares optimization; quantum chemistry

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

APA (6th Edition):

Mardirossian, N. (2016). Designing and Assessing Density Functionals. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/95q8990c

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):

Mardirossian, Narbe. “Designing and Assessing Density Functionals.” 2016. Thesis, University of California – Berkeley. Accessed September 22, 2019. http://www.escholarship.org/uc/item/95q8990c.

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

MLA Handbook (7th Edition):

Mardirossian, Narbe. “Designing and Assessing Density Functionals.” 2016. Web. 22 Sep 2019.

Vancouver:

Mardirossian N. Designing and Assessing Density Functionals. [Internet] [Thesis]. University of California – Berkeley; 2016. [cited 2019 Sep 22]. Available from: http://www.escholarship.org/uc/item/95q8990c.

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

Council of Science Editors:

Mardirossian N. Designing and Assessing Density Functionals. [Thesis]. University of California – Berkeley; 2016. Available from: http://www.escholarship.org/uc/item/95q8990c

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

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