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You searched for subject:(ab initio). Showing records 1 – 30 of 581 total matches.

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University of Georgia

1. Stibrich, Nathan Joseph. Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory.

Degree: MS, Chemistry, 2008, University of Georgia

 The high level of accuracy obtained with present computational chemistry methods is rapidly increasing with faster computing, more efficient codes, and higher levels of theory… (more)

Subjects/Keywords: Ab initio

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APA (6th Edition):

Stibrich, N. J. (2008). Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory. (Masters Thesis). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms

Chicago Manual of Style (16th Edition):

Stibrich, Nathan Joseph. “Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory.” 2008. Masters Thesis, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms.

MLA Handbook (7th Edition):

Stibrich, Nathan Joseph. “Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory.” 2008. Web. 20 Jul 2019.

Vancouver:

Stibrich NJ. Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory. [Internet] [Masters thesis]. University of Georgia; 2008. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms.

Council of Science Editors:

Stibrich NJ. Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory. [Masters Thesis]. University of Georgia; 2008. Available from: http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms


University of Georgia

2. Bera, Partha Pratim. Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs.

Degree: PhD, Chemistry, 2007, University of Georgia

Ab initio quantum chemistry (AIQC) methods have been employed in order to investigate small environmentally active triatomic NO2 to large DNA base pairs in this… (more)

Subjects/Keywords: ab initio

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APA (6th Edition):

Bera, P. P. (2007). Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd

Chicago Manual of Style (16th Edition):

Bera, Partha Pratim. “Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs.” 2007. Doctoral Dissertation, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd.

MLA Handbook (7th Edition):

Bera, Partha Pratim. “Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs.” 2007. Web. 20 Jul 2019.

Vancouver:

Bera PP. Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs. [Internet] [Doctoral dissertation]. University of Georgia; 2007. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd.

Council of Science Editors:

Bera PP. Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs. [Doctoral Dissertation]. University of Georgia; 2007. Available from: http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd


University of Georgia

3. Li, Chenyang. Applications of coupled cluster theory on infrared spectroscopy and the development of multireference driven similarity renormalization group.

Degree: PhD, Chemistry, 2015, University of Georgia

Ab initio quantum chemistry has evolved into a matured field, with tools capable of providing reliable predictions of molecular properties. Notwithstanding the progress, much effort… (more)

Subjects/Keywords: ab initio quantum chemistry

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APA (6th Edition):

Li, C. (2015). Applications of coupled cluster theory on infrared spectroscopy and the development of multireference driven similarity renormalization group. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/li_chenyang_201505_phd

Chicago Manual of Style (16th Edition):

Li, Chenyang. “Applications of coupled cluster theory on infrared spectroscopy and the development of multireference driven similarity renormalization group.” 2015. Doctoral Dissertation, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/li_chenyang_201505_phd.

MLA Handbook (7th Edition):

Li, Chenyang. “Applications of coupled cluster theory on infrared spectroscopy and the development of multireference driven similarity renormalization group.” 2015. Web. 20 Jul 2019.

Vancouver:

Li C. Applications of coupled cluster theory on infrared spectroscopy and the development of multireference driven similarity renormalization group. [Internet] [Doctoral dissertation]. University of Georgia; 2015. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/li_chenyang_201505_phd.

Council of Science Editors:

Li C. Applications of coupled cluster theory on infrared spectroscopy and the development of multireference driven similarity renormalization group. [Doctoral Dissertation]. University of Georgia; 2015. Available from: http://purl.galileo.usg.edu/uga_etd/li_chenyang_201505_phd


Universidade de Brasília

4. Elton Anderson Santos de Castro. Estudo teórico da adsorção em aluminossilicatos.

Degree: 2007, Universidade de Brasília

 Foram realizados cálculos de mecânica molecular, semi-empíricos e ab initio para o estudo de sistemas baseados em caulinita. As posições e freqüências dos hidrogênios foram… (more)

Subjects/Keywords: caulinita; adsorção; ab initio; QUIMICA

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APA (6th Edition):

Castro, E. A. S. d. (2007). Estudo teórico da adsorção em aluminossilicatos. (Thesis). Universidade de Brasília. Retrieved from http://bdtd.bce.unb.br/tedesimplificado/tde_busca/arquivo.php?codArquivo=2713

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):

Castro, Elton Anderson Santos de. “Estudo teórico da adsorção em aluminossilicatos.” 2007. Thesis, Universidade de Brasília. Accessed July 20, 2019. http://bdtd.bce.unb.br/tedesimplificado/tde_busca/arquivo.php?codArquivo=2713.

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

MLA Handbook (7th Edition):

Castro, Elton Anderson Santos de. “Estudo teórico da adsorção em aluminossilicatos.” 2007. Web. 20 Jul 2019.

Vancouver:

Castro EASd. Estudo teórico da adsorção em aluminossilicatos. [Internet] [Thesis]. Universidade de Brasília; 2007. [cited 2019 Jul 20]. Available from: http://bdtd.bce.unb.br/tedesimplificado/tde_busca/arquivo.php?codArquivo=2713.

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

Council of Science Editors:

Castro EASd. Estudo teórico da adsorção em aluminossilicatos. [Thesis]. Universidade de Brasília; 2007. Available from: http://bdtd.bce.unb.br/tedesimplificado/tde_busca/arquivo.php?codArquivo=2713

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


University of Georgia

5. Mullinax, Jimmy Wayne. On the performance of density cumulant functional theory for capturing static correlation effects and ab initio computational studies of C2F4 and Ge4H4.

Degree: PhD, Chemistry, 2016, University of Georgia

 The performance of density cumulant functional theory (DCT) for capturing static correlation effects is reported and discussed. In this respect, DCT is competitive with the… (more)

Subjects/Keywords: ab initio quantum chemistry

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APA (6th Edition):

Mullinax, J. W. (2016). On the performance of density cumulant functional theory for capturing static correlation effects and ab initio computational studies of C2F4 and Ge4H4. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/mullinax_jimmy_w_201608_phd

Chicago Manual of Style (16th Edition):

Mullinax, Jimmy Wayne. “On the performance of density cumulant functional theory for capturing static correlation effects and ab initio computational studies of C2F4 and Ge4H4.” 2016. Doctoral Dissertation, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/mullinax_jimmy_w_201608_phd.

MLA Handbook (7th Edition):

Mullinax, Jimmy Wayne. “On the performance of density cumulant functional theory for capturing static correlation effects and ab initio computational studies of C2F4 and Ge4H4.” 2016. Web. 20 Jul 2019.

Vancouver:

Mullinax JW. On the performance of density cumulant functional theory for capturing static correlation effects and ab initio computational studies of C2F4 and Ge4H4. [Internet] [Doctoral dissertation]. University of Georgia; 2016. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/mullinax_jimmy_w_201608_phd.

Council of Science Editors:

Mullinax JW. On the performance of density cumulant functional theory for capturing static correlation effects and ab initio computational studies of C2F4 and Ge4H4. [Doctoral Dissertation]. University of Georgia; 2016. Available from: http://purl.galileo.usg.edu/uga_etd/mullinax_jimmy_w_201608_phd


Penn State University

6. Morrow, Christin Palombo. A Computational Study of the Dissolution of Aluminosilicate Minerals.

Degree: MS, Chemistry, 2008, Penn State University

 The reactions of aluminosilicate clusters with water are investigated using ab-initio calculations. Reaction mechanisms for silicon terminated, Si-Obr-Al, sites as well as aluminum terminated, Al-Obr-Si,… (more)

Subjects/Keywords: aluminosilicate; ab-initio; mechanism; dissolution

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APA (6th Edition):

Morrow, C. P. (2008). A Computational Study of the Dissolution of Aluminosilicate Minerals. (Masters Thesis). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/9077

Chicago Manual of Style (16th Edition):

Morrow, Christin Palombo. “A Computational Study of the Dissolution of Aluminosilicate Minerals.” 2008. Masters Thesis, Penn State University. Accessed July 20, 2019. https://etda.libraries.psu.edu/catalog/9077.

MLA Handbook (7th Edition):

Morrow, Christin Palombo. “A Computational Study of the Dissolution of Aluminosilicate Minerals.” 2008. Web. 20 Jul 2019.

Vancouver:

Morrow CP. A Computational Study of the Dissolution of Aluminosilicate Minerals. [Internet] [Masters thesis]. Penn State University; 2008. [cited 2019 Jul 20]. Available from: https://etda.libraries.psu.edu/catalog/9077.

Council of Science Editors:

Morrow CP. A Computational Study of the Dissolution of Aluminosilicate Minerals. [Masters Thesis]. Penn State University; 2008. Available from: https://etda.libraries.psu.edu/catalog/9077


Cornell University

7. Schwarz, Kathleen. Partitioning Molecular And Surface Environments: Practice And Approximations .

Degree: 2014, Cornell University

 The physics of complex environments, though poorly understood, plays a critical role in a wide range of systems from the biological to the technological. Despite… (more)

Subjects/Keywords: ab initio electronic structure; solvation

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APA (6th Edition):

Schwarz, K. (2014). Partitioning Molecular And Surface Environments: Practice And Approximations . (Thesis). Cornell University. Retrieved from http://hdl.handle.net/1813/37083

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, Kathleen. “Partitioning Molecular And Surface Environments: Practice And Approximations .” 2014. Thesis, Cornell University. Accessed July 20, 2019. http://hdl.handle.net/1813/37083.

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

MLA Handbook (7th Edition):

Schwarz, Kathleen. “Partitioning Molecular And Surface Environments: Practice And Approximations .” 2014. Web. 20 Jul 2019.

Vancouver:

Schwarz K. Partitioning Molecular And Surface Environments: Practice And Approximations . [Internet] [Thesis]. Cornell University; 2014. [cited 2019 Jul 20]. Available from: http://hdl.handle.net/1813/37083.

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

Council of Science Editors:

Schwarz K. Partitioning Molecular And Surface Environments: Practice And Approximations . [Thesis]. Cornell University; 2014. Available from: http://hdl.handle.net/1813/37083

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


Mississippi State University

8. Collier, Willard Earl. A COMPUTATIONAL INVESTIGATION OF SOME POLYCALICENES AS NOVEL NONBENZENOID AROMATIC MOLECULES AND THE STRANGE CASE OF THE CYCLOPROPENYL ANION.

Degree: PhD, Chemistry, 2009, Mississippi State University

  Polycalicenes are novel nonbenzenoid aromatic hydrocarbons made from calicene subunits. A host of related polycalicenes are possible by varying the number of calicenes and… (more)

Subjects/Keywords: aromaticity; NICS; ab initio

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APA (6th Edition):

Collier, W. E. (2009). A COMPUTATIONAL INVESTIGATION OF SOME POLYCALICENES AS NOVEL NONBENZENOID AROMATIC MOLECULES AND THE STRANGE CASE OF THE CYCLOPROPENYL ANION. (Doctoral Dissertation). Mississippi State University. Retrieved from http://sun.library.msstate.edu/ETD-db/theses/available/etd-04022009-213437/ ;

Chicago Manual of Style (16th Edition):

Collier, Willard Earl. “A COMPUTATIONAL INVESTIGATION OF SOME POLYCALICENES AS NOVEL NONBENZENOID AROMATIC MOLECULES AND THE STRANGE CASE OF THE CYCLOPROPENYL ANION.” 2009. Doctoral Dissertation, Mississippi State University. Accessed July 20, 2019. http://sun.library.msstate.edu/ETD-db/theses/available/etd-04022009-213437/ ;.

MLA Handbook (7th Edition):

Collier, Willard Earl. “A COMPUTATIONAL INVESTIGATION OF SOME POLYCALICENES AS NOVEL NONBENZENOID AROMATIC MOLECULES AND THE STRANGE CASE OF THE CYCLOPROPENYL ANION.” 2009. Web. 20 Jul 2019.

Vancouver:

Collier WE. A COMPUTATIONAL INVESTIGATION OF SOME POLYCALICENES AS NOVEL NONBENZENOID AROMATIC MOLECULES AND THE STRANGE CASE OF THE CYCLOPROPENYL ANION. [Internet] [Doctoral dissertation]. Mississippi State University; 2009. [cited 2019 Jul 20]. Available from: http://sun.library.msstate.edu/ETD-db/theses/available/etd-04022009-213437/ ;.

Council of Science Editors:

Collier WE. A COMPUTATIONAL INVESTIGATION OF SOME POLYCALICENES AS NOVEL NONBENZENOID AROMATIC MOLECULES AND THE STRANGE CASE OF THE CYCLOPROPENYL ANION. [Doctoral Dissertation]. Mississippi State University; 2009. Available from: http://sun.library.msstate.edu/ETD-db/theses/available/etd-04022009-213437/ ;

9. Subênia Karine de Medeiros. Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3.

Degree: 2007, Universidade Federal do Rio Grande do Norte

The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on… (more)

Subjects/Keywords: Ab initio; Heteroestruturas; Hidretos; Nanoescalas; FISICA; Heterostructures; Hydrides; Ab initio; Nanoscales

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APA (6th Edition):

Medeiros, S. K. d. (2007). Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3. (Thesis). Universidade Federal do Rio Grande do Norte. Retrieved from http://bdtd.bczm.ufrn.br/tedesimplificado//tde_busca/arquivo.php?codArquivo=1189

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):

Medeiros, Subênia Karine de. “Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3.” 2007. Thesis, Universidade Federal do Rio Grande do Norte. Accessed July 20, 2019. http://bdtd.bczm.ufrn.br/tedesimplificado//tde_busca/arquivo.php?codArquivo=1189.

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

MLA Handbook (7th Edition):

Medeiros, Subênia Karine de. “Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3.” 2007. Web. 20 Jul 2019.

Vancouver:

Medeiros SKd. Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3. [Internet] [Thesis]. Universidade Federal do Rio Grande do Norte; 2007. [cited 2019 Jul 20]. Available from: http://bdtd.bczm.ufrn.br/tedesimplificado//tde_busca/arquivo.php?codArquivo=1189.

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

Council of Science Editors:

Medeiros SKd. Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3. [Thesis]. Universidade Federal do Rio Grande do Norte; 2007. Available from: http://bdtd.bczm.ufrn.br/tedesimplificado//tde_busca/arquivo.php?codArquivo=1189

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

10. Florence Pereira Novais Antunes. Estudo ab initio da adsorção de organofosforados em TiO2 e Ti(1-x)ZrxO2.

Degree: 2010, Universidade Federal de Juiz de Fora

O estudo da degradação de organofosforados é de suma importância tanto na área ambiental quanto na de defesa química. Tem sido descrito na literatura exaustivos… (more)

Subjects/Keywords: adsorção; FISICO-QUIMICA; ab initio; organofosforados; adsorption; ab initio; organophosphorous

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APA (6th Edition):

Antunes, F. P. N. (2010). Estudo ab initio da adsorção de organofosforados em TiO2 e Ti(1-x)ZrxO2. (Thesis). Universidade Federal de Juiz de Fora. Retrieved from http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=739

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):

Antunes, Florence Pereira Novais. “Estudo ab initio da adsorção de organofosforados em TiO2 e Ti(1-x)ZrxO2.” 2010. Thesis, Universidade Federal de Juiz de Fora. Accessed July 20, 2019. http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=739.

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

MLA Handbook (7th Edition):

Antunes, Florence Pereira Novais. “Estudo ab initio da adsorção de organofosforados em TiO2 e Ti(1-x)ZrxO2.” 2010. Web. 20 Jul 2019.

Vancouver:

Antunes FPN. Estudo ab initio da adsorção de organofosforados em TiO2 e Ti(1-x)ZrxO2. [Internet] [Thesis]. Universidade Federal de Juiz de Fora; 2010. [cited 2019 Jul 20]. Available from: http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=739.

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

Council of Science Editors:

Antunes FPN. Estudo ab initio da adsorção de organofosforados em TiO2 e Ti(1-x)ZrxO2. [Thesis]. Universidade Federal de Juiz de Fora; 2010. Available from: http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=739

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


Universidade Federal do Maranhão

11. ANDRÉ HADAD CORTEZ. PROPRIEDADES ELETRÔNICAS DE NANOFIOS DE SI-GE COM SEQUENCIAMENTO DE FIBONACCI E RANDÔMICO.

Degree: 2012, Universidade Federal do Maranhão

In this work we address a theoretical calculation of the electronic spectra in Si-Ge atomic chain that is arranged in a Fibonacci quasi-periodic sequence, by… (more)

Subjects/Keywords: Nanofios; Finonacci; Fractalidade; Ab initio; FISICA; Nanowires; Ab initio; Fibonacci; Fractality

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APA (6th Edition):

CORTEZ, A. H. (2012). PROPRIEDADES ELETRÔNICAS DE NANOFIOS DE SI-GE COM SEQUENCIAMENTO DE FIBONACCI E RANDÔMICO. (Thesis). Universidade Federal do Maranhão. Retrieved from http://www.tedebc.ufma.br//tde_busca/arquivo.php?codArquivo=891

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):

CORTEZ, ANDRÉ HADAD. “PROPRIEDADES ELETRÔNICAS DE NANOFIOS DE SI-GE COM SEQUENCIAMENTO DE FIBONACCI E RANDÔMICO.” 2012. Thesis, Universidade Federal do Maranhão. Accessed July 20, 2019. http://www.tedebc.ufma.br//tde_busca/arquivo.php?codArquivo=891.

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

MLA Handbook (7th Edition):

CORTEZ, ANDRÉ HADAD. “PROPRIEDADES ELETRÔNICAS DE NANOFIOS DE SI-GE COM SEQUENCIAMENTO DE FIBONACCI E RANDÔMICO.” 2012. Web. 20 Jul 2019.

Vancouver:

CORTEZ AH. PROPRIEDADES ELETRÔNICAS DE NANOFIOS DE SI-GE COM SEQUENCIAMENTO DE FIBONACCI E RANDÔMICO. [Internet] [Thesis]. Universidade Federal do Maranhão; 2012. [cited 2019 Jul 20]. Available from: http://www.tedebc.ufma.br//tde_busca/arquivo.php?codArquivo=891.

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

Council of Science Editors:

CORTEZ AH. PROPRIEDADES ELETRÔNICAS DE NANOFIOS DE SI-GE COM SEQUENCIAMENTO DE FIBONACCI E RANDÔMICO. [Thesis]. Universidade Federal do Maranhão; 2012. Available from: http://www.tedebc.ufma.br//tde_busca/arquivo.php?codArquivo=891

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


Universidade do Rio Grande do Norte

12. Medeiros, Subênia Karine de. Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3 .

Degree: 2007, Universidade do Rio Grande do Norte

 The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on… (more)

Subjects/Keywords: Heteroestruturas; Hidretos; Ab initio; Nanoescalas; Heterostructures; Hydrides; Ab initio; Nanoscales

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

APA (6th Edition):

Medeiros, S. K. d. (2007). Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3 . (Thesis). Universidade do Rio Grande do Norte. Retrieved from http://repositorio.ufrn.br/handle/123456789/16649

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):

Medeiros, Subênia Karine de. “Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3 .” 2007. Thesis, Universidade do Rio Grande do Norte. Accessed July 20, 2019. http://repositorio.ufrn.br/handle/123456789/16649.

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

MLA Handbook (7th Edition):

Medeiros, Subênia Karine de. “Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3 .” 2007. Web. 20 Jul 2019.

Vancouver:

Medeiros SKd. Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3 . [Internet] [Thesis]. Universidade do Rio Grande do Norte; 2007. [cited 2019 Jul 20]. Available from: http://repositorio.ufrn.br/handle/123456789/16649.

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

Council of Science Editors:

Medeiros SKd. Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3 . [Thesis]. Universidade do Rio Grande do Norte; 2007. Available from: http://repositorio.ufrn.br/handle/123456789/16649

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

13. Khalil, Hossain. Highly accurate studies of the rovibronic states of small size radicals : Etudes très précises des états rovibroniques des radicaux de petites tailles.

Degree: Docteur es, Chimie, 2012, Université Paris-Est

Des calculs ab initio basés sur des méthodes hautement corrélées ont été utilisés pour étudier la structure rovibronique et la spectroscopie des radicaux de 2… (more)

Subjects/Keywords: Ab initio; Spectroscopie; Rovibronique; Ab initio; Spectroscopy; Rovibronic

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APA (6th Edition):

Khalil, H. (2012). Highly accurate studies of the rovibronic states of small size radicals : Etudes très précises des états rovibroniques des radicaux de petites tailles. (Doctoral Dissertation). Université Paris-Est. Retrieved from http://www.theses.fr/2012PEST1028

Chicago Manual of Style (16th Edition):

Khalil, Hossain. “Highly accurate studies of the rovibronic states of small size radicals : Etudes très précises des états rovibroniques des radicaux de petites tailles.” 2012. Doctoral Dissertation, Université Paris-Est. Accessed July 20, 2019. http://www.theses.fr/2012PEST1028.

MLA Handbook (7th Edition):

Khalil, Hossain. “Highly accurate studies of the rovibronic states of small size radicals : Etudes très précises des états rovibroniques des radicaux de petites tailles.” 2012. Web. 20 Jul 2019.

Vancouver:

Khalil H. Highly accurate studies of the rovibronic states of small size radicals : Etudes très précises des états rovibroniques des radicaux de petites tailles. [Internet] [Doctoral dissertation]. Université Paris-Est; 2012. [cited 2019 Jul 20]. Available from: http://www.theses.fr/2012PEST1028.

Council of Science Editors:

Khalil H. Highly accurate studies of the rovibronic states of small size radicals : Etudes très précises des états rovibroniques des radicaux de petites tailles. [Doctoral Dissertation]. Université Paris-Est; 2012. Available from: http://www.theses.fr/2012PEST1028

14. Maatouk, Amira. Étude de la croissance des nanotubes de carbone catalysée par le fer : Structures and properties of small iron-doped carbon clusters.

Degree: Docteur es, Chimie, 2012, Université Paris-Est

 L’étude de réactions chimiques, tout comme le calcul de propriétés thermodynamiques, sont des enjeux capitaux de la chimie moderne. L’évolution des instruments et techniques expérimentales… (more)

Subjects/Keywords: Ab initio; Structure électronique; Spectroscopie; Ab initio; Electronic structure; Spectroscopy

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APA (6th Edition):

Maatouk, A. (2012). Étude de la croissance des nanotubes de carbone catalysée par le fer : Structures and properties of small iron-doped carbon clusters. (Doctoral Dissertation). Université Paris-Est. Retrieved from http://www.theses.fr/2012PEST1147

Chicago Manual of Style (16th Edition):

Maatouk, Amira. “Étude de la croissance des nanotubes de carbone catalysée par le fer : Structures and properties of small iron-doped carbon clusters.” 2012. Doctoral Dissertation, Université Paris-Est. Accessed July 20, 2019. http://www.theses.fr/2012PEST1147.

MLA Handbook (7th Edition):

Maatouk, Amira. “Étude de la croissance des nanotubes de carbone catalysée par le fer : Structures and properties of small iron-doped carbon clusters.” 2012. Web. 20 Jul 2019.

Vancouver:

Maatouk A. Étude de la croissance des nanotubes de carbone catalysée par le fer : Structures and properties of small iron-doped carbon clusters. [Internet] [Doctoral dissertation]. Université Paris-Est; 2012. [cited 2019 Jul 20]. Available from: http://www.theses.fr/2012PEST1147.

Council of Science Editors:

Maatouk A. Étude de la croissance des nanotubes de carbone catalysée par le fer : Structures and properties of small iron-doped carbon clusters. [Doctoral Dissertation]. Université Paris-Est; 2012. Available from: http://www.theses.fr/2012PEST1147

15. Chauvin, Sophie. Cobaltates in the high-doping regime : Insights from first-principles calculations and extended dynamical mean-field theory : Etude des cobaltates fortement dopés par calculs premiers : Principes et théorie du champ moyen dynamique étendue.

Degree: Docteur es, Physique, 2016, Paris Saclay

 Comme de nombreux autres oxydes de métaux de transition lamellaires, les cobaltates dopés au sodium, NaxCoO2, présentent un riche diagramme de phase. Les nombreuses instabilités… (more)

Subjects/Keywords: Corrélations; Cobaltates; Ab initio; Correlations; Cobaltates; Ab initio

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APA (6th Edition):

Chauvin, S. (2016). Cobaltates in the high-doping regime : Insights from first-principles calculations and extended dynamical mean-field theory : Etude des cobaltates fortement dopés par calculs premiers : Principes et théorie du champ moyen dynamique étendue. (Doctoral Dissertation). Paris Saclay. Retrieved from http://www.theses.fr/2016SACLX110

Chicago Manual of Style (16th Edition):

Chauvin, Sophie. “Cobaltates in the high-doping regime : Insights from first-principles calculations and extended dynamical mean-field theory : Etude des cobaltates fortement dopés par calculs premiers : Principes et théorie du champ moyen dynamique étendue.” 2016. Doctoral Dissertation, Paris Saclay. Accessed July 20, 2019. http://www.theses.fr/2016SACLX110.

MLA Handbook (7th Edition):

Chauvin, Sophie. “Cobaltates in the high-doping regime : Insights from first-principles calculations and extended dynamical mean-field theory : Etude des cobaltates fortement dopés par calculs premiers : Principes et théorie du champ moyen dynamique étendue.” 2016. Web. 20 Jul 2019.

Vancouver:

Chauvin S. Cobaltates in the high-doping regime : Insights from first-principles calculations and extended dynamical mean-field theory : Etude des cobaltates fortement dopés par calculs premiers : Principes et théorie du champ moyen dynamique étendue. [Internet] [Doctoral dissertation]. Paris Saclay; 2016. [cited 2019 Jul 20]. Available from: http://www.theses.fr/2016SACLX110.

Council of Science Editors:

Chauvin S. Cobaltates in the high-doping regime : Insights from first-principles calculations and extended dynamical mean-field theory : Etude des cobaltates fortement dopés par calculs premiers : Principes et théorie du champ moyen dynamique étendue. [Doctoral Dissertation]. Paris Saclay; 2016. Available from: http://www.theses.fr/2016SACLX110

16. Iagupov, Ilia. Numerical design of meta-materials for photovoltaic applications : Design numérique de métamatériaux pour des applications photovoltaïques.

Degree: Docteur es, Physique de la matière condensée, 2018, Paris Saclay

 Le but de la thèse était de simuler le spectre d'absorption de méta-matériaux pour les applications photovoltaïques. Par méta-matériaux, nous entendons une assemblée d'objets de… (more)

Subjects/Keywords: Ab-initio; Métamatériaux; Photovoltaïque numérique; Ab-initio; Metamaterials; Photovoltaics; 621.312 44

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APA (6th Edition):

Iagupov, I. (2018). Numerical design of meta-materials for photovoltaic applications : Design numérique de métamatériaux pour des applications photovoltaïques. (Doctoral Dissertation). Paris Saclay. Retrieved from http://www.theses.fr/2018SACLX117

Chicago Manual of Style (16th Edition):

Iagupov, Ilia. “Numerical design of meta-materials for photovoltaic applications : Design numérique de métamatériaux pour des applications photovoltaïques.” 2018. Doctoral Dissertation, Paris Saclay. Accessed July 20, 2019. http://www.theses.fr/2018SACLX117.

MLA Handbook (7th Edition):

Iagupov, Ilia. “Numerical design of meta-materials for photovoltaic applications : Design numérique de métamatériaux pour des applications photovoltaïques.” 2018. Web. 20 Jul 2019.

Vancouver:

Iagupov I. Numerical design of meta-materials for photovoltaic applications : Design numérique de métamatériaux pour des applications photovoltaïques. [Internet] [Doctoral dissertation]. Paris Saclay; 2018. [cited 2019 Jul 20]. Available from: http://www.theses.fr/2018SACLX117.

Council of Science Editors:

Iagupov I. Numerical design of meta-materials for photovoltaic applications : Design numérique de métamatériaux pour des applications photovoltaïques. [Doctoral Dissertation]. Paris Saclay; 2018. Available from: http://www.theses.fr/2018SACLX117


Brno University of Technology

17. Pleskot, Ondřej. Prvoprincipiální studium stability krystalů pevných látek .

Degree: 2014, Brno University of Technology

 Práce se zabývá modelováním elektronové struktury v krystalech pevných látek. Konkrétně jsou prvoprincipiálním kódem VASP spočteny hustoty valenčních elektronů a hustoty stavů tří krystalů, reprezentující… (more)

Subjects/Keywords: Ab initio; prvoprincipiální; VASP; Ab initio; first-principles; VASP

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APA (6th Edition):

Pleskot, O. (2014). Prvoprincipiální studium stability krystalů pevných látek . (Thesis). Brno University of Technology. Retrieved from http://hdl.handle.net/11012/33291

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):

Pleskot, Ondřej. “Prvoprincipiální studium stability krystalů pevných látek .” 2014. Thesis, Brno University of Technology. Accessed July 20, 2019. http://hdl.handle.net/11012/33291.

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

MLA Handbook (7th Edition):

Pleskot, Ondřej. “Prvoprincipiální studium stability krystalů pevných látek .” 2014. Web. 20 Jul 2019.

Vancouver:

Pleskot O. Prvoprincipiální studium stability krystalů pevných látek . [Internet] [Thesis]. Brno University of Technology; 2014. [cited 2019 Jul 20]. Available from: http://hdl.handle.net/11012/33291.

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

Council of Science Editors:

Pleskot O. Prvoprincipiální studium stability krystalů pevných látek . [Thesis]. Brno University of Technology; 2014. Available from: http://hdl.handle.net/11012/33291

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


University of Georgia

18. Sari, Levent. Applications of the coupled-cluster theory on the novel H, Si, C, and Ge containing small molecules : effects of scalar relativity.

Degree: PhD, Chemistry, 2003, University of Georgia

 The highly correlated ab initio coupled-cluster theories have been employed on the ground and rst excited electronic states of the HCSi and HCGe tri-atomic molecules,… (more)

Subjects/Keywords: Ab initio methods

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APA (6th Edition):

Sari, L. (2003). Applications of the coupled-cluster theory on the novel H, Si, C, and Ge containing small molecules : effects of scalar relativity. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/sari_levent_200305_phd

Chicago Manual of Style (16th Edition):

Sari, Levent. “Applications of the coupled-cluster theory on the novel H, Si, C, and Ge containing small molecules : effects of scalar relativity.” 2003. Doctoral Dissertation, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/sari_levent_200305_phd.

MLA Handbook (7th Edition):

Sari, Levent. “Applications of the coupled-cluster theory on the novel H, Si, C, and Ge containing small molecules : effects of scalar relativity.” 2003. Web. 20 Jul 2019.

Vancouver:

Sari L. Applications of the coupled-cluster theory on the novel H, Si, C, and Ge containing small molecules : effects of scalar relativity. [Internet] [Doctoral dissertation]. University of Georgia; 2003. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/sari_levent_200305_phd.

Council of Science Editors:

Sari L. Applications of the coupled-cluster theory on the novel H, Si, C, and Ge containing small molecules : effects of scalar relativity. [Doctoral Dissertation]. University of Georgia; 2003. Available from: http://purl.galileo.usg.edu/uga_etd/sari_levent_200305_phd


University of Georgia

19. Yan, Ge. Applications of modern quantum mechanical theories: from propargyl and hydroxyformyl radicals to adamantane.

Degree: PhD, Chemistry, 2005, University of Georgia

 Modern quantum mechanical theories, including high-level ab initio methods and density functional theory, have been applied to a variety of molecular systems. The first work… (more)

Subjects/Keywords: ab initio Method

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APA (6th Edition):

Yan, G. (2005). Applications of modern quantum mechanical theories: from propargyl and hydroxyformyl radicals to adamantane. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/yan_ge_200508_phd

Chicago Manual of Style (16th Edition):

Yan, Ge. “Applications of modern quantum mechanical theories: from propargyl and hydroxyformyl radicals to adamantane.” 2005. Doctoral Dissertation, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/yan_ge_200508_phd.

MLA Handbook (7th Edition):

Yan, Ge. “Applications of modern quantum mechanical theories: from propargyl and hydroxyformyl radicals to adamantane.” 2005. Web. 20 Jul 2019.

Vancouver:

Yan G. Applications of modern quantum mechanical theories: from propargyl and hydroxyformyl radicals to adamantane. [Internet] [Doctoral dissertation]. University of Georgia; 2005. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/yan_ge_200508_phd.

Council of Science Editors:

Yan G. Applications of modern quantum mechanical theories: from propargyl and hydroxyformyl radicals to adamantane. [Doctoral Dissertation]. University of Georgia; 2005. Available from: http://purl.galileo.usg.edu/uga_etd/yan_ge_200508_phd


University of Georgia

20. Wang, Suyun. Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases.

Degree: PhD, Chemistry, 2006, University of Georgia

Ab initio quantum mechanical computational techniques have been applied to questions in various molecular systems from triatomics to nucleic acid (NA) bases. For triatomic copper… (more)

Subjects/Keywords: Ab Initio Method

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APA (6th Edition):

Wang, S. (2006). Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wang_suyun_200605_phd

Chicago Manual of Style (16th Edition):

Wang, Suyun. “Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases.” 2006. Doctoral Dissertation, University of Georgia. Accessed July 20, 2019. http://purl.galileo.usg.edu/uga_etd/wang_suyun_200605_phd.

MLA Handbook (7th Edition):

Wang, Suyun. “Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases.” 2006. Web. 20 Jul 2019.

Vancouver:

Wang S. Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases. [Internet] [Doctoral dissertation]. University of Georgia; 2006. [cited 2019 Jul 20]. Available from: http://purl.galileo.usg.edu/uga_etd/wang_suyun_200605_phd.

Council of Science Editors:

Wang S. Ab initio quantum mechanical applications to molecular systems from triatomics to nucleic acid bases. [Doctoral Dissertation]. University of Georgia; 2006. Available from: http://purl.galileo.usg.edu/uga_etd/wang_suyun_200605_phd


Addis Ababa University

21. GETASEW, MULUALEM. AB–INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF A BeXZn1-XSe TERNARY ALLOY .

Degree: 2013, Addis Ababa University

 We have used the ab-initio SIESTA code within the framework of DFT, LDA method to calculate the structural and electronic properties of BexZn1-xSe alloy for… (more)

Subjects/Keywords: ab-initio SIESTA code; DFT; LDA

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APA (6th Edition):

GETASEW, M. (2013). AB–INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF A BeXZn1-XSe TERNARY ALLOY . (Thesis). Addis Ababa University. Retrieved from http://etd.aau.edu.et/dspace/handle/123456789/760

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):

GETASEW, MULUALEM. “AB–INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF A BeXZn1-XSe TERNARY ALLOY .” 2013. Thesis, Addis Ababa University. Accessed July 20, 2019. http://etd.aau.edu.et/dspace/handle/123456789/760.

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

MLA Handbook (7th Edition):

GETASEW, MULUALEM. “AB–INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF A BeXZn1-XSe TERNARY ALLOY .” 2013. Web. 20 Jul 2019.

Vancouver:

GETASEW M. AB–INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF A BeXZn1-XSe TERNARY ALLOY . [Internet] [Thesis]. Addis Ababa University; 2013. [cited 2019 Jul 20]. Available from: http://etd.aau.edu.et/dspace/handle/123456789/760.

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

Council of Science Editors:

GETASEW M. AB–INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF A BeXZn1-XSe TERNARY ALLOY . [Thesis]. Addis Ababa University; 2013. Available from: http://etd.aau.edu.et/dspace/handle/123456789/760

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


Ruhr Universität Bochum

22. Bialon, Arthur. The iron-boron system : ordered structures and point defects.

Degree: 2013, Ruhr Universität Bochum

 In der vorliegenden Dissertation wurde die Bildung von binären und ternären Phasen aus Übergangsmetallen und p-Block- Elementen mit Hilfe von Strukturkarten und das Eisen-Bor-System im… (more)

Subjects/Keywords: Dichtefunktionalformalismus; Ab-initio-Rechnung; Kristallstruktur; Kristallstrukturanalyse; Gitterbaufehler

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APA (6th Edition):

Bialon, A. (2013). The iron-boron system : ordered structures and point defects. (Thesis). Ruhr Universität Bochum. Retrieved from http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-38641

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):

Bialon, Arthur. “The iron-boron system : ordered structures and point defects.” 2013. Thesis, Ruhr Universität Bochum. Accessed July 20, 2019. http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-38641.

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

MLA Handbook (7th Edition):

Bialon, Arthur. “The iron-boron system : ordered structures and point defects.” 2013. Web. 20 Jul 2019.

Vancouver:

Bialon A. The iron-boron system : ordered structures and point defects. [Internet] [Thesis]. Ruhr Universität Bochum; 2013. [cited 2019 Jul 20]. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-38641.

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

Council of Science Editors:

Bialon A. The iron-boron system : ordered structures and point defects. [Thesis]. Ruhr Universität Bochum; 2013. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-38641

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


Georgia Tech

23. Plaisance, Brandon P. First principles approach to identification of potential ferroelectric and multiferroic molecular materials.

Degree: MS, Chemical and Biomolecular Engineering, 2016, Georgia Tech

 Flexible electronics have garnered much interest over the past several decades. Hybrid organic-inorganic materials, such as metal-organic frameworks, offer a unique opportunity to encompass the… (more)

Subjects/Keywords: Ferroelectricity; Multiferroicity; Metal-organic frameworks; Ab initio

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APA (6th Edition):

Plaisance, B. P. (2016). First principles approach to identification of potential ferroelectric and multiferroic molecular materials. (Masters Thesis). Georgia Tech. Retrieved from http://hdl.handle.net/1853/55039

Chicago Manual of Style (16th Edition):

Plaisance, Brandon P. “First principles approach to identification of potential ferroelectric and multiferroic molecular materials.” 2016. Masters Thesis, Georgia Tech. Accessed July 20, 2019. http://hdl.handle.net/1853/55039.

MLA Handbook (7th Edition):

Plaisance, Brandon P. “First principles approach to identification of potential ferroelectric and multiferroic molecular materials.” 2016. Web. 20 Jul 2019.

Vancouver:

Plaisance BP. First principles approach to identification of potential ferroelectric and multiferroic molecular materials. [Internet] [Masters thesis]. Georgia Tech; 2016. [cited 2019 Jul 20]. Available from: http://hdl.handle.net/1853/55039.

Council of Science Editors:

Plaisance BP. First principles approach to identification of potential ferroelectric and multiferroic molecular materials. [Masters Thesis]. Georgia Tech; 2016. Available from: http://hdl.handle.net/1853/55039


Louisiana State University

24. McKenzie, Matthew Edward. Computational studies on fatty acid synthesis: from mechanisms to drug design.

Degree: PhD, Chemistry, 2009, Louisiana State University

 The first committed steps of the Fatty Acid synthesis pathway involves the de/carboxylation reactions of biotin. By understanding this step, potential novel antimicrobial agents could… (more)

Subjects/Keywords: molecular dynamics; drug design; ab initio; reactions

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APA (6th Edition):

McKenzie, M. E. (2009). Computational studies on fatty acid synthesis: from mechanisms to drug design. (Doctoral Dissertation). Louisiana State University. Retrieved from etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998

Chicago Manual of Style (16th Edition):

McKenzie, Matthew Edward. “Computational studies on fatty acid synthesis: from mechanisms to drug design.” 2009. Doctoral Dissertation, Louisiana State University. Accessed July 20, 2019. etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998.

MLA Handbook (7th Edition):

McKenzie, Matthew Edward. “Computational studies on fatty acid synthesis: from mechanisms to drug design.” 2009. Web. 20 Jul 2019.

Vancouver:

McKenzie ME. Computational studies on fatty acid synthesis: from mechanisms to drug design. [Internet] [Doctoral dissertation]. Louisiana State University; 2009. [cited 2019 Jul 20]. Available from: etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998.

Council of Science Editors:

McKenzie ME. Computational studies on fatty acid synthesis: from mechanisms to drug design. [Doctoral Dissertation]. Louisiana State University; 2009. Available from: etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998


University of Tennessee – Knoxville

25. Li, Congyi. Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application.

Degree: 2018, University of Tennessee – Knoxville

 A novel Co-free NiFeMnCr HEA was synthesized for both ion and neutron irradiation studies. 3 and 5.8MeV heavy ion irradiations were conducted at room temperature… (more)

Subjects/Keywords: Radiation Effect; Alloy; Ab initio Modeling

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APA (6th Edition):

Li, C. (2018). Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application. (Doctoral Dissertation). University of Tennessee – Knoxville. Retrieved from https://trace.tennessee.edu/utk_graddiss/5005

Chicago Manual of Style (16th Edition):

Li, Congyi. “Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application.” 2018. Doctoral Dissertation, University of Tennessee – Knoxville. Accessed July 20, 2019. https://trace.tennessee.edu/utk_graddiss/5005.

MLA Handbook (7th Edition):

Li, Congyi. “Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application.” 2018. Web. 20 Jul 2019.

Vancouver:

Li C. Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application. [Internet] [Doctoral dissertation]. University of Tennessee – Knoxville; 2018. [cited 2019 Jul 20]. Available from: https://trace.tennessee.edu/utk_graddiss/5005.

Council of Science Editors:

Li C. Characterization of Radiation Effects and <i>Ab Initio</i> Modeling of Defects in a High Entropy Alloy for Nuclear Power Application. [Doctoral Dissertation]. University of Tennessee – Knoxville; 2018. Available from: https://trace.tennessee.edu/utk_graddiss/5005


University of Illinois – Chicago

26. Buurma, Christopher F. Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells.

Degree: 2015, University of Illinois – Chicago

 CdTe is a material well-suited to solar cell applications due to its 1.5 eV direct bandgap and high optical absorption. To meet energy demands, CdTe… (more)

Subjects/Keywords: CdTe; Solar; ab-initio; Grain Boundary

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APA (6th Edition):

Buurma, C. F. (2015). Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells. (Thesis). University of Illinois – Chicago. Retrieved from http://hdl.handle.net/10027/19477

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):

Buurma, Christopher F. “Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells.” 2015. Thesis, University of Illinois – Chicago. Accessed July 20, 2019. http://hdl.handle.net/10027/19477.

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

MLA Handbook (7th Edition):

Buurma, Christopher F. “Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells.” 2015. Web. 20 Jul 2019.

Vancouver:

Buurma CF. Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells. [Internet] [Thesis]. University of Illinois – Chicago; 2015. [cited 2019 Jul 20]. Available from: http://hdl.handle.net/10027/19477.

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

Council of Science Editors:

Buurma CF. Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells. [Thesis]. University of Illinois – Chicago; 2015. Available from: http://hdl.handle.net/10027/19477

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

27. Azarias, Cloé. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.

Degree: Docteur es, Chimie théorique, physique, analytique, 2018, Nantes

Cette thèse porte sur la modélisation des propriétés structurales, aromatiques et spectroscopiques d'une nouvelle classe de macrocycles alternatifs aux porphyrines, les azacalixphyrines (ACPs). Ces macrocycles… (more)

Subjects/Keywords: Calculs ab initio; Azacalixphyrine; TD-DFT; DFT

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APA (6th Edition):

Azarias, C. (2018). Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. (Doctoral Dissertation). Nantes. Retrieved from http://www.theses.fr/2018NANT4021

Chicago Manual of Style (16th Edition):

Azarias, Cloé. “Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.” 2018. Doctoral Dissertation, Nantes. Accessed July 20, 2019. http://www.theses.fr/2018NANT4021.

MLA Handbook (7th Edition):

Azarias, Cloé. “Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.” 2018. Web. 20 Jul 2019.

Vancouver:

Azarias C. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. [Internet] [Doctoral dissertation]. Nantes; 2018. [cited 2019 Jul 20]. Available from: http://www.theses.fr/2018NANT4021.

Council of Science Editors:

Azarias C. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. [Doctoral Dissertation]. Nantes; 2018. Available from: http://www.theses.fr/2018NANT4021


Colorado School of Mines

28. LaCount, Michael D. Energy pooling upconversion in free space and optical cavities.

Degree: PhD, Physics, 2017, Colorado School of Mines

 The ability to efficiently convert the wavelength of light has value in a wide range of disciplines that include the fields of photovoltaics, plant growth,… (more)

Subjects/Keywords: Cavity; Perturbation; Upconversion; Kinetic; Ab initio; QED

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APA (6th Edition):

LaCount, M. D. (2017). Energy pooling upconversion in free space and optical cavities. (Doctoral Dissertation). Colorado School of Mines. Retrieved from http://hdl.handle.net/11124/170985

Chicago Manual of Style (16th Edition):

LaCount, Michael D. “Energy pooling upconversion in free space and optical cavities.” 2017. Doctoral Dissertation, Colorado School of Mines. Accessed July 20, 2019. http://hdl.handle.net/11124/170985.

MLA Handbook (7th Edition):

LaCount, Michael D. “Energy pooling upconversion in free space and optical cavities.” 2017. Web. 20 Jul 2019.

Vancouver:

LaCount MD. Energy pooling upconversion in free space and optical cavities. [Internet] [Doctoral dissertation]. Colorado School of Mines; 2017. [cited 2019 Jul 20]. Available from: http://hdl.handle.net/11124/170985.

Council of Science Editors:

LaCount MD. Energy pooling upconversion in free space and optical cavities. [Doctoral Dissertation]. Colorado School of Mines; 2017. Available from: http://hdl.handle.net/11124/170985


Universidade Estadual de Campinas

29. Amorim, Edgard Pacheco Moreira. Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro .

Degree: 2010, Universidade Estadual de Campinas

 Resumo: A necessidade de ampliar a capacidade de processamento computacional produziu um intenso esforço científico e tecnológico para produzir circuitos eletrônicos cada vez menores. Recentemente,… (more)

Subjects/Keywords: Nanofios; Dinâmica molecular; Ab initio; Cobre; Ouro

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

APA (6th Edition):

Amorim, E. P. M. (2010). Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro . (Thesis). Universidade Estadual de Campinas. Retrieved from http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683

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):

Amorim, Edgard Pacheco Moreira. “Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro .” 2010. Thesis, Universidade Estadual de Campinas. Accessed July 20, 2019. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683.

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

MLA Handbook (7th Edition):

Amorim, Edgard Pacheco Moreira. “Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro .” 2010. Web. 20 Jul 2019.

Vancouver:

Amorim EPM. Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro . [Internet] [Thesis]. Universidade Estadual de Campinas; 2010. [cited 2019 Jul 20]. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683.

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

Council of Science Editors:

Amorim EPM. Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro . [Thesis]. Universidade Estadual de Campinas; 2010. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683

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


Universidade Estadual de Campinas

30. Autreto, Pedro Alves da Silva, 1983-. Do metal ao carbono : propriedades estruturais e de transporte de novas nanoestruturas .

Degree: 2011, Universidade Estadual de Campinas

 Resumo: A nanotecnologia teve seu início simbólico na apresentação de 1959 do Prêmio Nobel Richard Feynman: \"Há muito espaço lá embaixo\". Nesta palestra Feynman destaca… (more)

Subjects/Keywords: Nanofios; Nanotubos; Estrutura eletrônica; Ab initio; Grafeno

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

APA (6th Edition):

Autreto, Pedro Alves da Silva, 1. (2011). Do metal ao carbono : propriedades estruturais e de transporte de novas nanoestruturas . (Thesis). Universidade Estadual de Campinas. Retrieved from http://repositorio.unicamp.br/jspui/handle/REPOSIP/277660

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):

Autreto, Pedro Alves da Silva, 1983-. “Do metal ao carbono : propriedades estruturais e de transporte de novas nanoestruturas .” 2011. Thesis, Universidade Estadual de Campinas. Accessed July 20, 2019. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277660.

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

MLA Handbook (7th Edition):

Autreto, Pedro Alves da Silva, 1983-. “Do metal ao carbono : propriedades estruturais e de transporte de novas nanoestruturas .” 2011. Web. 20 Jul 2019.

Vancouver:

Autreto, Pedro Alves da Silva 1. Do metal ao carbono : propriedades estruturais e de transporte de novas nanoestruturas . [Internet] [Thesis]. Universidade Estadual de Campinas; 2011. [cited 2019 Jul 20]. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277660.

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

Council of Science Editors:

Autreto, Pedro Alves da Silva 1. Do metal ao carbono : propriedades estruturais e de transporte de novas nanoestruturas . [Thesis]. Universidade Estadual de Campinas; 2011. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277660

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

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