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You searched for subject:(DFT density functional theory ). Showing records 1 – 30 of 74745 total matches.

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Victoria University of Wellington

1. 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 August 06, 2020. http://hdl.handle.net/10063/4906.

MLA Handbook (7th Edition):

Leeb, Nina. “Tracking the Source of Enantioselectivity.” 2015. Web. 06 Aug 2020.

Vancouver:

Leeb N. Tracking the Source of Enantioselectivity. [Internet] [Masters thesis]. Victoria University of Wellington; 2015. [cited 2020 Aug 06]. 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

2. Molfetta, Fabio Alberto de. \"Planejamento de quinonas com atividade tripanossomicida\".

Degree: PhD, Físico-Química, 2007, University of São Paulo

Desde a identificação do vírus da imunodeficiência humana (HIV, do inglês Human Immunodeficiency Virus) como agente causador da Síndrome da Imunodeficiência Adquirida (AIDS ? do… (more)

Subjects/Keywords: Chagas disease; DFT; DFT (density functional theory); docagem; docking; doença de Chagas

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APA (6th Edition):

Molfetta, F. A. d. (2007). \"Planejamento de quinonas com atividade tripanossomicida\". (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14052007-150816/ ;

Chicago Manual of Style (16th Edition):

Molfetta, Fabio Alberto de. “\"Planejamento de quinonas com atividade tripanossomicida\".” 2007. Doctoral Dissertation, University of São Paulo. Accessed August 06, 2020. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14052007-150816/ ;.

MLA Handbook (7th Edition):

Molfetta, Fabio Alberto de. “\"Planejamento de quinonas com atividade tripanossomicida\".” 2007. Web. 06 Aug 2020.

Vancouver:

Molfetta FAd. \"Planejamento de quinonas com atividade tripanossomicida\". [Internet] [Doctoral dissertation]. University of São Paulo; 2007. [cited 2020 Aug 06]. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14052007-150816/ ;.

Council of Science Editors:

Molfetta FAd. \"Planejamento de quinonas com atividade tripanossomicida\". [Doctoral Dissertation]. University of São Paulo; 2007. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14052007-150816/ ;


Penn State University

3. Watts, Heath Donald. Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose.

Degree: PhD, Geoscience, 2011, Penn State University

 This work involved the application of quantum chemistry techniques to proxies of plant cell wall (PCW) biopolymers including lignin, hemicellulose, and cellulose. The latter are… (more)

Subjects/Keywords: lignin; DFT; density functional theory; GIAO; NMR; coniferyl alcohol; biofuels

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APA (6th Edition):

Watts, H. D. (2011). Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/12701

Chicago Manual of Style (16th Edition):

Watts, Heath Donald. “Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose.” 2011. Doctoral Dissertation, Penn State University. Accessed August 06, 2020. https://etda.libraries.psu.edu/catalog/12701.

MLA Handbook (7th Edition):

Watts, Heath Donald. “Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose.” 2011. Web. 06 Aug 2020.

Vancouver:

Watts HD. Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose. [Internet] [Doctoral dissertation]. Penn State University; 2011. [cited 2020 Aug 06]. Available from: https://etda.libraries.psu.edu/catalog/12701.

Council of Science Editors:

Watts HD. Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose. [Doctoral Dissertation]. Penn State University; 2011. Available from: https://etda.libraries.psu.edu/catalog/12701


University of Pretoria

4. Mapasha, Refilwe Edwin. Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene.

Degree: Physics, 2014, University of Pretoria

 In this thesis, we use rst principles density functional theory (DFT) to study the energetics, structural and electronic properties of hydrogenated and lithiated bilayer graphene… (more)

Subjects/Keywords: Density functional theory (DFT); Lithiated bilayer graphene; UCTD

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APA (6th Edition):

Mapasha, R. E. (2014). Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene. (Doctoral Dissertation). University of Pretoria. Retrieved from http://hdl.handle.net/2263/40220

Chicago Manual of Style (16th Edition):

Mapasha, Refilwe Edwin. “Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene.” 2014. Doctoral Dissertation, University of Pretoria. Accessed August 06, 2020. http://hdl.handle.net/2263/40220.

MLA Handbook (7th Edition):

Mapasha, Refilwe Edwin. “Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene.” 2014. Web. 06 Aug 2020.

Vancouver:

Mapasha RE. Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene. [Internet] [Doctoral dissertation]. University of Pretoria; 2014. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/2263/40220.

Council of Science Editors:

Mapasha RE. Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene. [Doctoral Dissertation]. University of Pretoria; 2014. Available from: http://hdl.handle.net/2263/40220

5. Beal, Nathan. Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins.

Degree: 2017, University of Manchester

 The photosynthetic water splitting reaction performed in green plants, algae and cyanobacteria is perhaps one of the most important reactions on the planet. The reaction… (more)

Subjects/Keywords: Density Functional Theory; BS-DFT; PSII; OEC; EPR Calculations; Manganese Catalase

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APA (6th Edition):

Beal, N. (2017). Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:310922

Chicago Manual of Style (16th Edition):

Beal, Nathan. “Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins.” 2017. Doctoral Dissertation, University of Manchester. Accessed August 06, 2020. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:310922.

MLA Handbook (7th Edition):

Beal, Nathan. “Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins.” 2017. Web. 06 Aug 2020.

Vancouver:

Beal N. Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins. [Internet] [Doctoral dissertation]. University of Manchester; 2017. [cited 2020 Aug 06]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:310922.

Council of Science Editors:

Beal N. Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins. [Doctoral Dissertation]. University of Manchester; 2017. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:310922


University of Wollongong

6. Feng, Liya. Simulation of crystal, electronic and magnetic structures, and gas adsorption of two dimensional materials.

Degree: Doctor of Philosophy, 2014, University of Wollongong

  In this thesis, functionalization of monolayer honeycomb lattices and their allotropes is investigated, including graphene, silicene, germanene, and MoS2, with theoretical calculations based on… (more)

Subjects/Keywords: monolayer honeycomb lattice; density functional theory (DFT); allotropes; gas adsorption

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APA (6th Edition):

Feng, L. (2014). Simulation of crystal, electronic and magnetic structures, and gas adsorption of two dimensional materials. (Doctoral Dissertation). University of Wollongong. Retrieved from ; https://ro.uow.edu.au/theses/4152

Chicago Manual of Style (16th Edition):

Feng, Liya. “Simulation of crystal, electronic and magnetic structures, and gas adsorption of two dimensional materials.” 2014. Doctoral Dissertation, University of Wollongong. Accessed August 06, 2020. ; https://ro.uow.edu.au/theses/4152.

MLA Handbook (7th Edition):

Feng, Liya. “Simulation of crystal, electronic and magnetic structures, and gas adsorption of two dimensional materials.” 2014. Web. 06 Aug 2020.

Vancouver:

Feng L. Simulation of crystal, electronic and magnetic structures, and gas adsorption of two dimensional materials. [Internet] [Doctoral dissertation]. University of Wollongong; 2014. [cited 2020 Aug 06]. Available from: ; https://ro.uow.edu.au/theses/4152.

Council of Science Editors:

Feng L. Simulation of crystal, electronic and magnetic structures, and gas adsorption of two dimensional materials. [Doctoral Dissertation]. University of Wollongong; 2014. Available from: ; https://ro.uow.edu.au/theses/4152


Victoria University of Wellington

7. Schacht, Julia. From the Superatom to a Large Variety of Supermaterials: A Theoretical Study.

Degree: 2017, Victoria University of Wellington

 Metal clusters have been a subject of interdisciplinary research for many years as they act as a bridge between atoms and solid-state materials. In particular,… (more)

Subjects/Keywords: Superatoms; DFT; Theoretical chemistry; Nanoparticles; Nanomaterials; Density functional theory

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APA (6th Edition):

Schacht, J. (2017). From the Superatom to a Large Variety of Supermaterials: A Theoretical Study. (Doctoral Dissertation). Victoria University of Wellington. Retrieved from http://hdl.handle.net/10063/6805

Chicago Manual of Style (16th Edition):

Schacht, Julia. “From the Superatom to a Large Variety of Supermaterials: A Theoretical Study.” 2017. Doctoral Dissertation, Victoria University of Wellington. Accessed August 06, 2020. http://hdl.handle.net/10063/6805.

MLA Handbook (7th Edition):

Schacht, Julia. “From the Superatom to a Large Variety of Supermaterials: A Theoretical Study.” 2017. Web. 06 Aug 2020.

Vancouver:

Schacht J. From the Superatom to a Large Variety of Supermaterials: A Theoretical Study. [Internet] [Doctoral dissertation]. Victoria University of Wellington; 2017. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/10063/6805.

Council of Science Editors:

Schacht J. From the Superatom to a Large Variety of Supermaterials: A Theoretical Study. [Doctoral Dissertation]. Victoria University of Wellington; 2017. Available from: http://hdl.handle.net/10063/6805


University of Illinois – Urbana-Champaign

8. Sun, Tao. Physical mechanism of a capacitance-based graphene humidity sensor.

Degree: MS, Mechanical Engineering, 2015, University of Illinois – Urbana-Champaign

 The interactions of ambient molecules with graphene-based devices, espe- cially sensors, is of great importance as such interactions could impact the operation of the device,… (more)

Subjects/Keywords: graphene; capacitance; humidity; molecular dynamics (MD); density functional theory (DFT)

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APA (6th Edition):

Sun, T. (2015). Physical mechanism of a capacitance-based graphene humidity sensor. (Thesis). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/88203

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, Tao. “Physical mechanism of a capacitance-based graphene humidity sensor.” 2015. Thesis, University of Illinois – Urbana-Champaign. Accessed August 06, 2020. http://hdl.handle.net/2142/88203.

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

MLA Handbook (7th Edition):

Sun, Tao. “Physical mechanism of a capacitance-based graphene humidity sensor.” 2015. Web. 06 Aug 2020.

Vancouver:

Sun T. Physical mechanism of a capacitance-based graphene humidity sensor. [Internet] [Thesis]. University of Illinois – Urbana-Champaign; 2015. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/2142/88203.

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

Council of Science Editors:

Sun T. Physical mechanism of a capacitance-based graphene humidity sensor. [Thesis]. University of Illinois – Urbana-Champaign; 2015. Available from: http://hdl.handle.net/2142/88203

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


Colorado School of Mines

9. Hoerner, Michael. Density functional theory analysis of solute-defect interaction energies in fcc iron : fundamental origins and industrial application, A.

Degree: PhD, Metallurgical and Materials Engineering, 2018, Colorado School of Mines

 This project was initiated to develop an understanding of the origin of solute drag on fcc Fe (austenite) grain boundaries and explain differences in the… (more)

Subjects/Keywords: Density functional theory; Grain boundaries; Steel; DFT; Austenite; Solute

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APA (6th Edition):

Hoerner, M. (2018). Density functional theory analysis of solute-defect interaction energies in fcc iron : fundamental origins and industrial application, A. (Doctoral Dissertation). Colorado School of Mines. Retrieved from http://hdl.handle.net/11124/172834

Chicago Manual of Style (16th Edition):

Hoerner, Michael. “Density functional theory analysis of solute-defect interaction energies in fcc iron : fundamental origins and industrial application, A.” 2018. Doctoral Dissertation, Colorado School of Mines. Accessed August 06, 2020. http://hdl.handle.net/11124/172834.

MLA Handbook (7th Edition):

Hoerner, Michael. “Density functional theory analysis of solute-defect interaction energies in fcc iron : fundamental origins and industrial application, A.” 2018. Web. 06 Aug 2020.

Vancouver:

Hoerner M. Density functional theory analysis of solute-defect interaction energies in fcc iron : fundamental origins and industrial application, A. [Internet] [Doctoral dissertation]. Colorado School of Mines; 2018. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/11124/172834.

Council of Science Editors:

Hoerner M. Density functional theory analysis of solute-defect interaction energies in fcc iron : fundamental origins and industrial application, A. [Doctoral Dissertation]. Colorado School of Mines; 2018. Available from: http://hdl.handle.net/11124/172834


University of North Texas

10. Wang, Jiaqi. Transition Metal Catalyzed Oxidative Cleavage of C-O Bond.

Degree: 2015, University of North Texas

 The focus of this thesis is on C-O bonds activation by transition metal atoms. Lignin is a potential alternative energy resource, but currently is an… (more)

Subjects/Keywords: bond activation; density functional theory (DFT); transition metal; Transition metals.; Chemical bonds.; Density functionals.

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APA (6th Edition):

Wang, J. (2015). Transition Metal Catalyzed Oxidative Cleavage of C-O Bond. (Thesis). University of North Texas. Retrieved from https://digital.library.unt.edu/ark:/67531/metadc801914/

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

Chicago Manual of Style (16th Edition):

Wang, Jiaqi. “Transition Metal Catalyzed Oxidative Cleavage of C-O Bond.” 2015. Thesis, University of North Texas. Accessed August 06, 2020. https://digital.library.unt.edu/ark:/67531/metadc801914/.

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

MLA Handbook (7th Edition):

Wang, Jiaqi. “Transition Metal Catalyzed Oxidative Cleavage of C-O Bond.” 2015. Web. 06 Aug 2020.

Vancouver:

Wang J. Transition Metal Catalyzed Oxidative Cleavage of C-O Bond. [Internet] [Thesis]. University of North Texas; 2015. [cited 2020 Aug 06]. Available from: https://digital.library.unt.edu/ark:/67531/metadc801914/.

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

Council of Science Editors:

Wang J. Transition Metal Catalyzed Oxidative Cleavage of C-O Bond. [Thesis]. University of North Texas; 2015. Available from: https://digital.library.unt.edu/ark:/67531/metadc801914/

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


Penn State University

11. Chulhai, Dhabih Vishaal. INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING.

Degree: PhD, Chemistry, 2016, Penn State University

 Molecules may be uniquely identified through the inelastic light scattering process known as Raman scattering. The Raman scattered intensities are often weak, but may be… (more)

Subjects/Keywords: Spectroscopy; Surface Enhancement; Raman; SERS; Field Gradients; Plasmon; Nanoparticles; TERS; DFT; Subsystem DFT; Frozen Density Embedding; TDDFT; Density Functional Theory

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APA (6th Edition):

Chulhai, D. V. (2016). INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/rn3011364

Chicago Manual of Style (16th Edition):

Chulhai, Dhabih Vishaal. “INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING.” 2016. Doctoral Dissertation, Penn State University. Accessed August 06, 2020. https://etda.libraries.psu.edu/catalog/rn3011364.

MLA Handbook (7th Edition):

Chulhai, Dhabih Vishaal. “INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING.” 2016. Web. 06 Aug 2020.

Vancouver:

Chulhai DV. INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING. [Internet] [Doctoral dissertation]. Penn State University; 2016. [cited 2020 Aug 06]. Available from: https://etda.libraries.psu.edu/catalog/rn3011364.

Council of Science Editors:

Chulhai DV. INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING. [Doctoral Dissertation]. Penn State University; 2016. Available from: https://etda.libraries.psu.edu/catalog/rn3011364

12. Paulino Neto, Romain. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.

Degree: Docteur es, Chimie théorique, 2014, Université Pierre et Marie Curie – Paris VI

Ces travaux de thèse se sont concentrés sur le développement, l'implémentation et l'application de différents types de méthodes quantiques prenant la corrélation électronique en compte,… (more)

Subjects/Keywords: Dmrg; Développement; Dft; Td-dft; Hiss; Émission duale; Density Matrix Renormalization Group; Density Functional Theory; 540

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APA (6th Edition):

Paulino Neto, R. (2014). Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2014PA066216

Chicago Manual of Style (16th Edition):

Paulino Neto, Romain. “Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.” 2014. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed August 06, 2020. http://www.theses.fr/2014PA066216.

MLA Handbook (7th Edition):

Paulino Neto, Romain. “Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.” 2014. Web. 06 Aug 2020.

Vancouver:

Paulino Neto R. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. [cited 2020 Aug 06]. Available from: http://www.theses.fr/2014PA066216.

Council of Science Editors:

Paulino Neto R. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. Available from: http://www.theses.fr/2014PA066216


University of Newcastle

13. Burgess, Robertson Wesley. A TDDFT study of the optical absorption spectra of gold and silver clusters.

Degree: PhD, 2012, University of Newcastle

Research Doctorate - Doctor of Philosophy (PhD)

The absorption cross-section over the optical range of frequencies of gold and silver clusters of up to 171… (more)

Subjects/Keywords: TDDFT; gold; silver; DFT; Time Dependent Density Functional Theory; Density Functional Theory; nanoparticles; clusters; optical properties; absorption cross-section

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APA (6th Edition):

Burgess, R. W. (2012). A TDDFT study of the optical absorption spectra of gold and silver clusters. (Doctoral Dissertation). University of Newcastle. Retrieved from http://hdl.handle.net/1959.13/936786

Chicago Manual of Style (16th Edition):

Burgess, Robertson Wesley. “A TDDFT study of the optical absorption spectra of gold and silver clusters.” 2012. Doctoral Dissertation, University of Newcastle. Accessed August 06, 2020. http://hdl.handle.net/1959.13/936786.

MLA Handbook (7th Edition):

Burgess, Robertson Wesley. “A TDDFT study of the optical absorption spectra of gold and silver clusters.” 2012. Web. 06 Aug 2020.

Vancouver:

Burgess RW. A TDDFT study of the optical absorption spectra of gold and silver clusters. [Internet] [Doctoral dissertation]. University of Newcastle; 2012. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/1959.13/936786.

Council of Science Editors:

Burgess RW. A TDDFT study of the optical absorption spectra of gold and silver clusters. [Doctoral Dissertation]. University of Newcastle; 2012. Available from: http://hdl.handle.net/1959.13/936786


University of Florida

14. Verma,Prakash. Increasing the Applicability of Density Functional Theory.

Degree: PhD, Chemistry, 2011, University of Florida

 According to density functional theory(DFT), the density is a sufficient variable for the description of degenerate or non-degenerate ground state of molecules. The density is… (more)

Subjects/Keywords: Approximation; Density functional theory; Eigenvalues; Electrons; Energy; Flux density; Ion density; Ionization; Orbitals; Particle density; bartlett  – dft  – non  – oep  – rpa

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APA (6th Edition):

Verma,Prakash. (2011). Increasing the Applicability of Density Functional Theory. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0042848

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

Chicago Manual of Style (16th Edition):

Verma,Prakash. “Increasing the Applicability of Density Functional Theory.” 2011. Doctoral Dissertation, University of Florida. Accessed August 06, 2020. https://ufdc.ufl.edu/UFE0042848.

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

MLA Handbook (7th Edition):

Verma,Prakash. “Increasing the Applicability of Density Functional Theory.” 2011. Web. 06 Aug 2020.

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

Vancouver:

Verma,Prakash. Increasing the Applicability of Density Functional Theory. [Internet] [Doctoral dissertation]. University of Florida; 2011. [cited 2020 Aug 06]. Available from: https://ufdc.ufl.edu/UFE0042848.

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

Council of Science Editors:

Verma,Prakash. Increasing the Applicability of Density Functional Theory. [Doctoral Dissertation]. University of Florida; 2011. Available from: https://ufdc.ufl.edu/UFE0042848

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

15. MOYNIHAN, GLENN. A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory.

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

Density functional theory (DFT), in its approximate Kohn-Sham formalism, is a highly-acclaimed computational tool that affords the practical and expeditious calculation of ground-state properties of… (more)

Subjects/Keywords: Condensed matter theory; Density-functional theory; Strong correlation; DFT+U; Self-interaction error; Koopmans' theorem

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APA (6th Edition):

MOYNIHAN, G. (2018). A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory. (Thesis). Trinity College Dublin. Retrieved from http://hdl.handle.net/2262/82220

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):

MOYNIHAN, GLENN. “A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory.” 2018. Thesis, Trinity College Dublin. Accessed August 06, 2020. http://hdl.handle.net/2262/82220.

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

MLA Handbook (7th Edition):

MOYNIHAN, GLENN. “A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory.” 2018. Web. 06 Aug 2020.

Vancouver:

MOYNIHAN G. A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory. [Internet] [Thesis]. Trinity College Dublin; 2018. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/2262/82220.

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

Council of Science Editors:

MOYNIHAN G. A self-contained ground-state approach for the correction of self-interaction error in approximate density-functional theory. [Thesis]. Trinity College Dublin; 2018. Available from: http://hdl.handle.net/2262/82220

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


Penn State University

16. Suarez, Alejandro M. Theory and Simulation of Atomic Hydrogen, Fluorine.

Degree: PhD, Physics, 2012, Penn State University

 Graphene has generated great interest in the scientific community due to its high electron mobility and ease of reversible doping when it is part of… (more)

Subjects/Keywords: graphene; adsorption; surface science; density functional theory; DFT; graphane; fluorographene; graphene oxide

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APA (6th Edition):

Suarez, A. M. (2012). Theory and Simulation of Atomic Hydrogen, Fluorine. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/15218

Chicago Manual of Style (16th Edition):

Suarez, Alejandro M. “Theory and Simulation of Atomic Hydrogen, Fluorine.” 2012. Doctoral Dissertation, Penn State University. Accessed August 06, 2020. https://etda.libraries.psu.edu/catalog/15218.

MLA Handbook (7th Edition):

Suarez, Alejandro M. “Theory and Simulation of Atomic Hydrogen, Fluorine.” 2012. Web. 06 Aug 2020.

Vancouver:

Suarez AM. Theory and Simulation of Atomic Hydrogen, Fluorine. [Internet] [Doctoral dissertation]. Penn State University; 2012. [cited 2020 Aug 06]. Available from: https://etda.libraries.psu.edu/catalog/15218.

Council of Science Editors:

Suarez AM. Theory and Simulation of Atomic Hydrogen, Fluorine. [Doctoral Dissertation]. Penn State University; 2012. Available from: https://etda.libraries.psu.edu/catalog/15218


UCLA

17. Valdez, Crystal Edie. Design and Evolution of Metalloenzymes Through Multi-Scale Approaches.

Degree: Chemistry, 2015, UCLA

 Natural metalloenzymes are often the most proficient catalysts in terms of their activity, selectivity, and ability to operate at mild conditions. However, metalloenzymes are occasionally… (more)

Subjects/Keywords: Chemistry; Physical chemistry; Computational Chemistry; Density Functional Theory (DFT); Metalloenzyme Design; QM/MM Methods

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APA (6th Edition):

Valdez, C. E. (2015). Design and Evolution of Metalloenzymes Through Multi-Scale Approaches. (Thesis). UCLA. Retrieved from http://www.escholarship.org/uc/item/7pg4d89x

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):

Valdez, Crystal Edie. “Design and Evolution of Metalloenzymes Through Multi-Scale Approaches.” 2015. Thesis, UCLA. Accessed August 06, 2020. http://www.escholarship.org/uc/item/7pg4d89x.

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

MLA Handbook (7th Edition):

Valdez, Crystal Edie. “Design and Evolution of Metalloenzymes Through Multi-Scale Approaches.” 2015. Web. 06 Aug 2020.

Vancouver:

Valdez CE. Design and Evolution of Metalloenzymes Through Multi-Scale Approaches. [Internet] [Thesis]. UCLA; 2015. [cited 2020 Aug 06]. Available from: http://www.escholarship.org/uc/item/7pg4d89x.

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

Council of Science Editors:

Valdez CE. Design and Evolution of Metalloenzymes Through Multi-Scale Approaches. [Thesis]. UCLA; 2015. Available from: http://www.escholarship.org/uc/item/7pg4d89x

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


University of Sydney

18. Shojaee, Kambiz. Fundamental aspects of ammonia oxidation on cobalt oxide catalysts .

Degree: 2014, University of Sydney

 The current thesis deals with the ammonia oxidation on cobalt oxide catalyst at the molecular level. The catalytic oxidation of ammonia to NO is crucial… (more)

Subjects/Keywords: Ammonia oxidation; Cobalt oxide; Density Functional Theory (DFT); binding energy; oxygen vacancy formation

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APA (6th Edition):

Shojaee, K. (2014). Fundamental aspects of ammonia oxidation on cobalt oxide catalysts . (Thesis). University of Sydney. Retrieved from http://hdl.handle.net/2123/13657

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):

Shojaee, Kambiz. “Fundamental aspects of ammonia oxidation on cobalt oxide catalysts .” 2014. Thesis, University of Sydney. Accessed August 06, 2020. http://hdl.handle.net/2123/13657.

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

MLA Handbook (7th Edition):

Shojaee, Kambiz. “Fundamental aspects of ammonia oxidation on cobalt oxide catalysts .” 2014. Web. 06 Aug 2020.

Vancouver:

Shojaee K. Fundamental aspects of ammonia oxidation on cobalt oxide catalysts . [Internet] [Thesis]. University of Sydney; 2014. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/2123/13657.

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

Council of Science Editors:

Shojaee K. Fundamental aspects of ammonia oxidation on cobalt oxide catalysts . [Thesis]. University of Sydney; 2014. Available from: http://hdl.handle.net/2123/13657

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


University of Alberta

19. Obiosa-Maife, Collins. Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy.

Degree: MS, Department of Chemical and Materials Engineering, 2009, University of Alberta

 This represents a proof-of-concept study of the appropriateness of vibrational and NMR spectroscopy for predicting the molecular structure of large molecules on the basis of… (more)

Subjects/Keywords: Ill-defined hydrocarbons; Raman Spectroscopy; Infrared Spectroscopy; NMR Spectroscopy; Density Functional Theory (DFT)

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APA (6th Edition):

Obiosa-Maife, C. (2009). Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy. (Masters Thesis). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/wd375x09x

Chicago Manual of Style (16th Edition):

Obiosa-Maife, Collins. “Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy.” 2009. Masters Thesis, University of Alberta. Accessed August 06, 2020. https://era.library.ualberta.ca/files/wd375x09x.

MLA Handbook (7th Edition):

Obiosa-Maife, Collins. “Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy.” 2009. Web. 06 Aug 2020.

Vancouver:

Obiosa-Maife C. Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy. [Internet] [Masters thesis]. University of Alberta; 2009. [cited 2020 Aug 06]. Available from: https://era.library.ualberta.ca/files/wd375x09x.

Council of Science Editors:

Obiosa-Maife C. Predicition of the molecular structure of ill-defined hydrocarbons using vibrational, 1H, and 13C NMR spectroscopy. [Masters Thesis]. University of Alberta; 2009. Available from: https://era.library.ualberta.ca/files/wd375x09x


Oklahoma State University

20. Razzaghi Soufiani, Ahmad. Computational Studies of Molybdenum Oxide Clusters and Environmental Corrosion of Iron and Zinc.

Degree: Chemistry, 2014, Oklahoma State University

 This dissertation describes two creative activities. The first is a computational study of molybdenum oxide clusters and the other is an experimental study of the… (more)

Subjects/Keywords: corrosion; density functional theory; iron and zinc; molybdenum oxide; sensor; td-dft

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APA (6th Edition):

Razzaghi Soufiani, A. (2014). Computational Studies of Molybdenum Oxide Clusters and Environmental Corrosion of Iron and Zinc. (Thesis). Oklahoma State University. Retrieved from http://hdl.handle.net/11244/15083

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):

Razzaghi Soufiani, Ahmad. “Computational Studies of Molybdenum Oxide Clusters and Environmental Corrosion of Iron and Zinc.” 2014. Thesis, Oklahoma State University. Accessed August 06, 2020. http://hdl.handle.net/11244/15083.

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

MLA Handbook (7th Edition):

Razzaghi Soufiani, Ahmad. “Computational Studies of Molybdenum Oxide Clusters and Environmental Corrosion of Iron and Zinc.” 2014. Web. 06 Aug 2020.

Vancouver:

Razzaghi Soufiani A. Computational Studies of Molybdenum Oxide Clusters and Environmental Corrosion of Iron and Zinc. [Internet] [Thesis]. Oklahoma State University; 2014. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/11244/15083.

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

Council of Science Editors:

Razzaghi Soufiani A. Computational Studies of Molybdenum Oxide Clusters and Environmental Corrosion of Iron and Zinc. [Thesis]. Oklahoma State University; 2014. Available from: http://hdl.handle.net/11244/15083

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


Brigham Young University

21. Nelson, Lance Jacob. Cluster Expansion Models Via Bayesian Compressive Sensing.

Degree: PhD, 2013, Brigham Young University

 The steady march of new technology depends crucially on our ability to discover and design new, advanced materials. Partially due to increases in computing power,… (more)

Subjects/Keywords: cluster expansion; density functional theory (DFT); compressive sensing; Bayesian; Astrophysics and Astronomy; Physics

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APA (6th Edition):

Nelson, L. J. (2013). Cluster Expansion Models Via Bayesian Compressive Sensing. (Doctoral Dissertation). Brigham Young University. Retrieved from https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=5031&context=etd

Chicago Manual of Style (16th Edition):

Nelson, Lance Jacob. “Cluster Expansion Models Via Bayesian Compressive Sensing.” 2013. Doctoral Dissertation, Brigham Young University. Accessed August 06, 2020. https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=5031&context=etd.

MLA Handbook (7th Edition):

Nelson, Lance Jacob. “Cluster Expansion Models Via Bayesian Compressive Sensing.” 2013. Web. 06 Aug 2020.

Vancouver:

Nelson LJ. Cluster Expansion Models Via Bayesian Compressive Sensing. [Internet] [Doctoral dissertation]. Brigham Young University; 2013. [cited 2020 Aug 06]. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=5031&context=etd.

Council of Science Editors:

Nelson LJ. Cluster Expansion Models Via Bayesian Compressive Sensing. [Doctoral Dissertation]. Brigham Young University; 2013. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=5031&context=etd


University of Cambridge

22. Strickson, Oliver Thomas. Numerical Constitutive Modelling for Continuum Mechanics Simulation.

Degree: PhD, 2016, University of Cambridge

 Three investigations are described in this dissertation, on the common theme of obtaining constitutive laws describing bulk properties of crystalline materials. We use ‘first-principles’ techniques… (more)

Subjects/Keywords: shock waves; thermal conductivity; silicon; density functional theory; DFT; gaussian processes; equations of state

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APA (6th Edition):

Strickson, O. T. (2016). Numerical Constitutive Modelling for Continuum Mechanics Simulation. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/297792

Chicago Manual of Style (16th Edition):

Strickson, Oliver Thomas. “Numerical Constitutive Modelling for Continuum Mechanics Simulation.” 2016. Doctoral Dissertation, University of Cambridge. Accessed August 06, 2020. https://www.repository.cam.ac.uk/handle/1810/297792.

MLA Handbook (7th Edition):

Strickson, Oliver Thomas. “Numerical Constitutive Modelling for Continuum Mechanics Simulation.” 2016. Web. 06 Aug 2020.

Vancouver:

Strickson OT. Numerical Constitutive Modelling for Continuum Mechanics Simulation. [Internet] [Doctoral dissertation]. University of Cambridge; 2016. [cited 2020 Aug 06]. Available from: https://www.repository.cam.ac.uk/handle/1810/297792.

Council of Science Editors:

Strickson OT. Numerical Constitutive Modelling for Continuum Mechanics Simulation. [Doctoral Dissertation]. University of Cambridge; 2016. Available from: https://www.repository.cam.ac.uk/handle/1810/297792


University of Cambridge

23. Lam, Jonathan. Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment.

Degree: PhD, 2019, University of Cambridge

 The application of chiroptical methods such as vibrational circular dichroism (VCD) spectroscopy is valuable in the assignment of absolute chirality. Assignment of chirality traditionally involves… (more)

Subjects/Keywords: Vibrational Circular Dichroism; Chirality; Absolute Chirality; Cheminformatics; Chemoinformatics; DFT; Density Functional Theory; Spectroscopy; Chiroptical Spectroscopy

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APA (6th Edition):

Lam, J. (2019). Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/297841

Chicago Manual of Style (16th Edition):

Lam, Jonathan. “Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment.” 2019. Doctoral Dissertation, University of Cambridge. Accessed August 06, 2020. https://www.repository.cam.ac.uk/handle/1810/297841.

MLA Handbook (7th Edition):

Lam, Jonathan. “Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment.” 2019. Web. 06 Aug 2020.

Vancouver:

Lam J. Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment. [Internet] [Doctoral dissertation]. University of Cambridge; 2019. [cited 2020 Aug 06]. Available from: https://www.repository.cam.ac.uk/handle/1810/297841.

Council of Science Editors:

Lam J. Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment. [Doctoral Dissertation]. University of Cambridge; 2019. Available from: https://www.repository.cam.ac.uk/handle/1810/297841


University of New South Wales

24. Zhang, Zhengjie. Experimental and theoretical study on VO2-based nanostructures for environmental applications.

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

 Vanadium dioxide has shown great potential for many applications such as smart window coatings, switches and sensors because of their unique thermochromic properties. Many methods… (more)

Subjects/Keywords: Vanadium dioxide (VO2); Nanostructures; Thin films; Environmental applications; Hydrothermal method; Nanocompounds; Density functional theory (DFT)

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APA (6th Edition):

Zhang, Z. (2014). Experimental and theoretical study on VO2-based nanostructures for environmental applications. (Doctoral Dissertation). University of New South Wales. Retrieved from http://handle.unsw.edu.au/1959.4/53690 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:12385/SOURCE02?view=true

Chicago Manual of Style (16th Edition):

Zhang, Zhengjie. “Experimental and theoretical study on VO2-based nanostructures for environmental applications.” 2014. Doctoral Dissertation, University of New South Wales. Accessed August 06, 2020. http://handle.unsw.edu.au/1959.4/53690 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:12385/SOURCE02?view=true.

MLA Handbook (7th Edition):

Zhang, Zhengjie. “Experimental and theoretical study on VO2-based nanostructures for environmental applications.” 2014. Web. 06 Aug 2020.

Vancouver:

Zhang Z. Experimental and theoretical study on VO2-based nanostructures for environmental applications. [Internet] [Doctoral dissertation]. University of New South Wales; 2014. [cited 2020 Aug 06]. Available from: http://handle.unsw.edu.au/1959.4/53690 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:12385/SOURCE02?view=true.

Council of Science Editors:

Zhang Z. Experimental and theoretical study on VO2-based nanostructures for environmental applications. [Doctoral Dissertation]. University of New South Wales; 2014. Available from: http://handle.unsw.edu.au/1959.4/53690 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:12385/SOURCE02?view=true


Royal Holloway, University of London

25. Willis, Toby. Determination of diffusion mechanisms in battery materials using quasi-elastic neutron scattering techniques.

Degree: PhD, 2017, Royal Holloway, University of London

 The diffusion of ions within a battery material is inherently important to its capacity to charge and discharge electrons through a circuit during its normal… (more)

Subjects/Keywords: Battery; Diffusion; density functional theory (DFT); NaCoO2; LiLaTiO3; neutron diffraction; Neutron spectroscopy; Neutron scattering; crystal

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APA (6th Edition):

Willis, T. (2017). Determination of diffusion mechanisms in battery materials using quasi-elastic neutron scattering techniques. (Doctoral Dissertation). Royal Holloway, University of London. Retrieved from https://pure.royalholloway.ac.uk/portal/en/publications/determination-of-diffusion-mechanisms-in-battery-materials-using-quasielastic-neutron-scattering-techniques(dfe6a3ed-a1f5-40ce-b1b7-fb83ae65e276).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.792610

Chicago Manual of Style (16th Edition):

Willis, Toby. “Determination of diffusion mechanisms in battery materials using quasi-elastic neutron scattering techniques.” 2017. Doctoral Dissertation, Royal Holloway, University of London. Accessed August 06, 2020. https://pure.royalholloway.ac.uk/portal/en/publications/determination-of-diffusion-mechanisms-in-battery-materials-using-quasielastic-neutron-scattering-techniques(dfe6a3ed-a1f5-40ce-b1b7-fb83ae65e276).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.792610.

MLA Handbook (7th Edition):

Willis, Toby. “Determination of diffusion mechanisms in battery materials using quasi-elastic neutron scattering techniques.” 2017. Web. 06 Aug 2020.

Vancouver:

Willis T. Determination of diffusion mechanisms in battery materials using quasi-elastic neutron scattering techniques. [Internet] [Doctoral dissertation]. Royal Holloway, University of London; 2017. [cited 2020 Aug 06]. Available from: https://pure.royalholloway.ac.uk/portal/en/publications/determination-of-diffusion-mechanisms-in-battery-materials-using-quasielastic-neutron-scattering-techniques(dfe6a3ed-a1f5-40ce-b1b7-fb83ae65e276).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.792610.

Council of Science Editors:

Willis T. Determination of diffusion mechanisms in battery materials using quasi-elastic neutron scattering techniques. [Doctoral Dissertation]. Royal Holloway, University of London; 2017. Available from: https://pure.royalholloway.ac.uk/portal/en/publications/determination-of-diffusion-mechanisms-in-battery-materials-using-quasielastic-neutron-scattering-techniques(dfe6a3ed-a1f5-40ce-b1b7-fb83ae65e276).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.792610


University of Manchester

26. Beal, Nathan James. Broken symmetry density functional theory studies of multinuclear manganese metalloproteins.

Degree: PhD, 2017, University of Manchester

 The photosynthetic water splitting reaction performed in green plants, algae and cyanobacteria is perhaps one of the most important reactions on the planet. The reaction… (more)

Subjects/Keywords: 541; Density Functional Theory; BS-DFT; PSII; OEC; EPR Calculations; Manganese Catalase

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APA (6th Edition):

Beal, N. J. (2017). Broken symmetry density functional theory studies of multinuclear manganese metalloproteins. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.724668

Chicago Manual of Style (16th Edition):

Beal, Nathan James. “Broken symmetry density functional theory studies of multinuclear manganese metalloproteins.” 2017. Doctoral Dissertation, University of Manchester. Accessed August 06, 2020. https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.724668.

MLA Handbook (7th Edition):

Beal, Nathan James. “Broken symmetry density functional theory studies of multinuclear manganese metalloproteins.” 2017. Web. 06 Aug 2020.

Vancouver:

Beal NJ. Broken symmetry density functional theory studies of multinuclear manganese metalloproteins. [Internet] [Doctoral dissertation]. University of Manchester; 2017. [cited 2020 Aug 06]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.724668.

Council of Science Editors:

Beal NJ. Broken symmetry density functional theory studies of multinuclear manganese metalloproteins. [Doctoral Dissertation]. University of Manchester; 2017. Available from: https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.724668


Victoria University of Wellington

27. Laufersky, Geoffry. Aminophosphine Reduction Mechanisms and the Synthesis of Indium Phosphide Nanomaterials.

Degree: 2019, Victoria University of Wellington

 Indium phosphide (InP) nanomaterials are attractive for countless technological applications due to their well-placed band gap energies. The quantum confinement of these semiconductors can give… (more)

Subjects/Keywords: Nanomaterials; Quantum dots; Computational chemistry; Density functional theory; QD; DFT; Indium phosphide; InP; Mechanism

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APA (6th Edition):

Laufersky, G. (2019). Aminophosphine Reduction Mechanisms and the Synthesis of Indium Phosphide Nanomaterials. (Doctoral Dissertation). Victoria University of Wellington. Retrieved from http://hdl.handle.net/10063/8254

Chicago Manual of Style (16th Edition):

Laufersky, Geoffry. “Aminophosphine Reduction Mechanisms and the Synthesis of Indium Phosphide Nanomaterials.” 2019. Doctoral Dissertation, Victoria University of Wellington. Accessed August 06, 2020. http://hdl.handle.net/10063/8254.

MLA Handbook (7th Edition):

Laufersky, Geoffry. “Aminophosphine Reduction Mechanisms and the Synthesis of Indium Phosphide Nanomaterials.” 2019. Web. 06 Aug 2020.

Vancouver:

Laufersky G. Aminophosphine Reduction Mechanisms and the Synthesis of Indium Phosphide Nanomaterials. [Internet] [Doctoral dissertation]. Victoria University of Wellington; 2019. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/10063/8254.

Council of Science Editors:

Laufersky G. Aminophosphine Reduction Mechanisms and the Synthesis of Indium Phosphide Nanomaterials. [Doctoral Dissertation]. Victoria University of Wellington; 2019. Available from: http://hdl.handle.net/10063/8254


George Mason University

28. Massaro, Richard Douglas. Photoluminescent Organic Molecules from the Perspective of Density Functional Theory .

Degree: 2011, George Mason University

 I have studied the electronic structure, vibrational modes, and photophysics of methyl salicylate (MS) isomers in detail using density functional theory (DFT) and its timedependent… (more)

Subjects/Keywords: density functional theory; dipicolinic acid; photoluminescence; vibrational spectrum; methyl salicylate; time-dependent DFT

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APA (6th Edition):

Massaro, R. D. (2011). Photoluminescent Organic Molecules from the Perspective of Density Functional Theory . (Thesis). George Mason University. Retrieved from http://hdl.handle.net/1920/6314

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):

Massaro, Richard Douglas. “Photoluminescent Organic Molecules from the Perspective of Density Functional Theory .” 2011. Thesis, George Mason University. Accessed August 06, 2020. http://hdl.handle.net/1920/6314.

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

MLA Handbook (7th Edition):

Massaro, Richard Douglas. “Photoluminescent Organic Molecules from the Perspective of Density Functional Theory .” 2011. Web. 06 Aug 2020.

Vancouver:

Massaro RD. Photoluminescent Organic Molecules from the Perspective of Density Functional Theory . [Internet] [Thesis]. George Mason University; 2011. [cited 2020 Aug 06]. Available from: http://hdl.handle.net/1920/6314.

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

Council of Science Editors:

Massaro RD. Photoluminescent Organic Molecules from the Perspective of Density Functional Theory . [Thesis]. George Mason University; 2011. Available from: http://hdl.handle.net/1920/6314

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


University of New Mexico

29. Parkes, Marie Vernell. A proposed palladium-catalyzed cycle for the epoxidation of alkenes.

Degree: Department of Chemistry and Chemical Biology, 2012, University of New Mexico

 Epoxides are an important chemical functional group, used in a wide variety of processes, from the small-scale production of pharmaceuticals to the large-scale production of… (more)

Subjects/Keywords: palladium; catalytic cycle; epoxide; epoxidation; density functional theory; DFT; computational chemistry; alkene; tridentate ligand

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APA (6th Edition):

Parkes, M. V. (2012). A proposed palladium-catalyzed cycle for the epoxidation of alkenes. (Doctoral Dissertation). University of New Mexico. Retrieved from https://digitalrepository.unm.edu/chem_etds/25

Chicago Manual of Style (16th Edition):

Parkes, Marie Vernell. “A proposed palladium-catalyzed cycle for the epoxidation of alkenes.” 2012. Doctoral Dissertation, University of New Mexico. Accessed August 06, 2020. https://digitalrepository.unm.edu/chem_etds/25.

MLA Handbook (7th Edition):

Parkes, Marie Vernell. “A proposed palladium-catalyzed cycle for the epoxidation of alkenes.” 2012. Web. 06 Aug 2020.

Vancouver:

Parkes MV. A proposed palladium-catalyzed cycle for the epoxidation of alkenes. [Internet] [Doctoral dissertation]. University of New Mexico; 2012. [cited 2020 Aug 06]. Available from: https://digitalrepository.unm.edu/chem_etds/25.

Council of Science Editors:

Parkes MV. A proposed palladium-catalyzed cycle for the epoxidation of alkenes. [Doctoral Dissertation]. University of New Mexico; 2012. Available from: https://digitalrepository.unm.edu/chem_etds/25


University of Cambridge

30. Strickson, Oliver Thomas. Numerical constitutive modelling for continuum mechanics simulation.

Degree: PhD, 2016, University of Cambridge

 Three investigations are described in this dissertation, on the common theme of obtaining constitutive laws describing bulk properties of crystalline materials. We use 'first-principles' techniques… (more)

Subjects/Keywords: shock waves; thermal conductivity; silicon; density functional theory; DFT; gaussian processes; equations of state

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

APA (6th Edition):

Strickson, O. T. (2016). Numerical constitutive modelling for continuum mechanics simulation. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/297792 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.787755

Chicago Manual of Style (16th Edition):

Strickson, Oliver Thomas. “Numerical constitutive modelling for continuum mechanics simulation.” 2016. Doctoral Dissertation, University of Cambridge. Accessed August 06, 2020. https://www.repository.cam.ac.uk/handle/1810/297792 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.787755.

MLA Handbook (7th Edition):

Strickson, Oliver Thomas. “Numerical constitutive modelling for continuum mechanics simulation.” 2016. Web. 06 Aug 2020.

Vancouver:

Strickson OT. Numerical constitutive modelling for continuum mechanics simulation. [Internet] [Doctoral dissertation]. University of Cambridge; 2016. [cited 2020 Aug 06]. Available from: https://www.repository.cam.ac.uk/handle/1810/297792 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.787755.

Council of Science Editors:

Strickson OT. Numerical constitutive modelling for continuum mechanics simulation. [Doctoral Dissertation]. University of Cambridge; 2016. Available from: https://www.repository.cam.ac.uk/handle/1810/297792 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.787755

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