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You searched for subject:(ab initio methods). Showing records 1 – 30 of 33 total matches.

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Universidade Estadual de Campinas

1. Faccin, Giovani Manzeppi, 1982-. Estudo ab initio de propriedades estruturais e magnéticas de nanopartículas de metais de transição: Ab-initio study of magnetic and structural properties of transition metal nanoparticles.

Degree: 2012, Universidade Estadual de Campinas

 Abstract: This thesis presents a computational study regarding physical properties of iron, cobalt and yttrium nanoparticles as well as hybrid composites of these elements aiming… (more)

Subjects/Keywords: Nanopartículas; Ferro; Cobalto; Ítrio; Física computacional; Métodos ab initio; Nanoparticles; Iron; Cobalt; Yttrium; Computacional physics; Ab-initio methods

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APA (6th Edition):

Faccin, Giovani Manzeppi, 1. (2012). Estudo ab initio de propriedades estruturais e magnéticas de nanopartículas de metais de transição: Ab-initio study of magnetic and structural properties of transition metal nanoparticles. (Thesis). Universidade Estadual de Campinas. Retrieved from http://repositorio.unicamp.br/jspui/handle/REPOSIP/277684

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):

Faccin, Giovani Manzeppi, 1982-. “Estudo ab initio de propriedades estruturais e magnéticas de nanopartículas de metais de transição: Ab-initio study of magnetic and structural properties of transition metal nanoparticles.” 2012. Thesis, Universidade Estadual de Campinas. Accessed October 20, 2020. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277684.

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

MLA Handbook (7th Edition):

Faccin, Giovani Manzeppi, 1982-. “Estudo ab initio de propriedades estruturais e magnéticas de nanopartículas de metais de transição: Ab-initio study of magnetic and structural properties of transition metal nanoparticles.” 2012. Web. 20 Oct 2020.

Vancouver:

Faccin, Giovani Manzeppi 1. Estudo ab initio de propriedades estruturais e magnéticas de nanopartículas de metais de transição: Ab-initio study of magnetic and structural properties of transition metal nanoparticles. [Internet] [Thesis]. Universidade Estadual de Campinas; 2012. [cited 2020 Oct 20]. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277684.

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

Council of Science Editors:

Faccin, Giovani Manzeppi 1. Estudo ab initio de propriedades estruturais e magnéticas de nanopartículas de metais de transição: Ab-initio study of magnetic and structural properties of transition metal nanoparticles. [Thesis]. Universidade Estadual de Campinas; 2012. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277684

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

2. Hamade, Yaman. Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio : Theoretical study of electronic structure of AlBr, AlI, LuF and LuCl by ab-initio methods.

Degree: Docteur es, Matériaux, 2009, Université Claude Bernard – Lyon I

Notre travail de recherche concerne l’étude théorique de la structure électronique des molécules diatomiques telles que les mono-halogénures d’Aluminium AlX(X=Br,I) et les mono-halogénures de Lutécium… (more)

Subjects/Keywords: Molécules diatomiques; Méthode ab-initio; État électronique théorique; Constantes spectroscopiques; Diatomic molecules; Ab initio methods; Theoretical electronic states; Spectroscopic constants; 541.22

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APA (6th Edition):

Hamade, Y. (2009). Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio : Theoretical study of electronic structure of AlBr, AlI, LuF and LuCl by ab-initio methods. (Doctoral Dissertation). Université Claude Bernard – Lyon I. Retrieved from http://www.theses.fr/2009LYO10169

Chicago Manual of Style (16th Edition):

Hamade, Yaman. “Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio : Theoretical study of electronic structure of AlBr, AlI, LuF and LuCl by ab-initio methods.” 2009. Doctoral Dissertation, Université Claude Bernard – Lyon I. Accessed October 20, 2020. http://www.theses.fr/2009LYO10169.

MLA Handbook (7th Edition):

Hamade, Yaman. “Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio : Theoretical study of electronic structure of AlBr, AlI, LuF and LuCl by ab-initio methods.” 2009. Web. 20 Oct 2020.

Vancouver:

Hamade Y. Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio : Theoretical study of electronic structure of AlBr, AlI, LuF and LuCl by ab-initio methods. [Internet] [Doctoral dissertation]. Université Claude Bernard – Lyon I; 2009. [cited 2020 Oct 20]. Available from: http://www.theses.fr/2009LYO10169.

Council of Science Editors:

Hamade Y. Étude théorique de la structure électronique de AlBr, AlI, LuF et LuCl par les méthodes ab-initio : Theoretical study of electronic structure of AlBr, AlI, LuF and LuCl by ab-initio methods. [Doctoral Dissertation]. Université Claude Bernard – Lyon I; 2009. Available from: http://www.theses.fr/2009LYO10169


University of Canterbury

3. Atkinson, Sandra Jane. Generation and structural characterisation of transient gaseous species.

Degree: PhD, Chemistry, 2015, University of Canterbury

 Gas electron diffraction (GED) is a technique that has been developed to study the molecular structure of species in the gas phase. This thesis focuses… (more)

Subjects/Keywords: gas electron diffraction; mass spectrometry; ab initio methods; ketene; disilane

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APA (6th Edition):

Atkinson, S. J. (2015). Generation and structural characterisation of transient gaseous species. (Doctoral Dissertation). University of Canterbury. Retrieved from http://dx.doi.org/10.26021/6711

Chicago Manual of Style (16th Edition):

Atkinson, Sandra Jane. “Generation and structural characterisation of transient gaseous species.” 2015. Doctoral Dissertation, University of Canterbury. Accessed October 20, 2020. http://dx.doi.org/10.26021/6711.

MLA Handbook (7th Edition):

Atkinson, Sandra Jane. “Generation and structural characterisation of transient gaseous species.” 2015. Web. 20 Oct 2020.

Vancouver:

Atkinson SJ. Generation and structural characterisation of transient gaseous species. [Internet] [Doctoral dissertation]. University of Canterbury; 2015. [cited 2020 Oct 20]. Available from: http://dx.doi.org/10.26021/6711.

Council of Science Editors:

Atkinson SJ. Generation and structural characterisation of transient gaseous species. [Doctoral Dissertation]. University of Canterbury; 2015. Available from: http://dx.doi.org/10.26021/6711


Brno University of Technology

4. Kulovaná, Eva. Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst.

Degree: 2019, Brno University of Technology

 By using molecular modelling it is possible to predict the behaviour of new compounds and to help interpreting of the experimental data. The objective of… (more)

Subjects/Keywords: N-heterocyclické karbeny; ab initio metody; DFT metody; FTIR spektroskopie; Ramanova spektroskopie; tranzitní stavy; N-heterocyclic carbenes; ab initio methods; DFT methods; FTIR spectroscopy; Raman spectroscopy; transition states

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APA (6th Edition):

Kulovaná, E. (2019). Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst. (Thesis). Brno University of Technology. Retrieved from http://hdl.handle.net/11012/4743

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):

Kulovaná, Eva. “Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst.” 2019. Thesis, Brno University of Technology. Accessed October 20, 2020. http://hdl.handle.net/11012/4743.

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

MLA Handbook (7th Edition):

Kulovaná, Eva. “Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst.” 2019. Web. 20 Oct 2020.

Vancouver:

Kulovaná E. Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst. [Internet] [Thesis]. Brno University of Technology; 2019. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11012/4743.

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

Council of Science Editors:

Kulovaná E. Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst. [Thesis]. Brno University of Technology; 2019. Available from: http://hdl.handle.net/11012/4743

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


Brno University of Technology

5. Kulovaná, Eva. Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst.

Degree: 2018, Brno University of Technology

 Molecular modelling enables to predict behaviour of the new compounds and helps to interpret experimental data. The objective of our study was the prediction of… (more)

Subjects/Keywords: N-heterocyclické karbeny; ab initio metody; DFT metody; IČ spektroskopie; Ramanova spektroskopie; N-heterocyclic carbenes; ab initio methods; DFT methods; IR spectroscopy; Raman spectroscopy

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APA (6th Edition):

Kulovaná, E. (2018). Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst. (Thesis). Brno University of Technology. Retrieved from http://hdl.handle.net/11012/14064

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):

Kulovaná, Eva. “Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst.” 2018. Thesis, Brno University of Technology. Accessed October 20, 2020. http://hdl.handle.net/11012/14064.

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

MLA Handbook (7th Edition):

Kulovaná, Eva. “Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst.” 2018. Web. 20 Oct 2020.

Vancouver:

Kulovaná E. Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst. [Internet] [Thesis]. Brno University of Technology; 2018. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11012/14064.

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

Council of Science Editors:

Kulovaná E. Molekulové modelování - struktura a vlastnosti katalyzátorů na bázi karbenů: Molecular modelling - Structure and Properties of carbene-based catalyst. [Thesis]. Brno University of Technology; 2018. Available from: http://hdl.handle.net/11012/14064

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


Texas A&M University

6. Sunder Janardanan, . Phase Equilibrium Studies on N-Oxidation Systems to Determine Homogeneous Mixture Conditions.

Degree: PhD, Chemical Engineering, 2018, Texas A&M University

 The N-oxidation of alkylpyridines is used in the pharmaceutical industries to synthesize alkylpyridine N-oxides that are involved in the production of analgesic and anti-inflammatory drugs.… (more)

Subjects/Keywords: Ab initio methods; Molecular Simulations; Phase diagrams; Monte Carlo; Inherent safety; Hybridization

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APA (6th Edition):

Sunder Janardanan, .. (2018). Phase Equilibrium Studies on N-Oxidation Systems to Determine Homogeneous Mixture Conditions. (Doctoral Dissertation). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/174326

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

Chicago Manual of Style (16th Edition):

Sunder Janardanan, .. “Phase Equilibrium Studies on N-Oxidation Systems to Determine Homogeneous Mixture Conditions.” 2018. Doctoral Dissertation, Texas A&M University. Accessed October 20, 2020. http://hdl.handle.net/1969.1/174326.

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

MLA Handbook (7th Edition):

Sunder Janardanan, .. “Phase Equilibrium Studies on N-Oxidation Systems to Determine Homogeneous Mixture Conditions.” 2018. Web. 20 Oct 2020.

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

Vancouver:

Sunder Janardanan, .. Phase Equilibrium Studies on N-Oxidation Systems to Determine Homogeneous Mixture Conditions. [Internet] [Doctoral dissertation]. Texas A&M University; 2018. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/1969.1/174326.

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

Council of Science Editors:

Sunder Janardanan, .. Phase Equilibrium Studies on N-Oxidation Systems to Determine Homogeneous Mixture Conditions. [Doctoral Dissertation]. Texas A&M University; 2018. Available from: http://hdl.handle.net/1969.1/174326

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


McMaster University

7. Kim, Taewon. Systematic Approach to Multideterminant Wavefunction Development.

Degree: PhD, 2020, McMaster University

Electronic structure methods aim to accurately describe the behaviour of the electrons in molecules and materials. To be applicable to arbitrary systems, these methods cannot… (more)

Subjects/Keywords: quantum chemistry; electronic structure theory; method development; ab initio methods; multideterminant wavefunction

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APA (6th Edition):

Kim, T. (2020). Systematic Approach to Multideterminant Wavefunction Development. (Doctoral Dissertation). McMaster University. Retrieved from http://hdl.handle.net/11375/25837

Chicago Manual of Style (16th Edition):

Kim, Taewon. “Systematic Approach to Multideterminant Wavefunction Development.” 2020. Doctoral Dissertation, McMaster University. Accessed October 20, 2020. http://hdl.handle.net/11375/25837.

MLA Handbook (7th Edition):

Kim, Taewon. “Systematic Approach to Multideterminant Wavefunction Development.” 2020. Web. 20 Oct 2020.

Vancouver:

Kim T. Systematic Approach to Multideterminant Wavefunction Development. [Internet] [Doctoral dissertation]. McMaster University; 2020. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11375/25837.

Council of Science Editors:

Kim T. Systematic Approach to Multideterminant Wavefunction Development. [Doctoral Dissertation]. McMaster University; 2020. Available from: http://hdl.handle.net/11375/25837


University of New South Wales

8. Hamilton, Nicholas. Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme.

Degree: Materials Science & Engineering, 2017, University of New South Wales

 This thesis presents the details of a blended quantum molecular dynamics scheme, utilizing both the canonical (NVT) and isobaric-isothermal (NPT) ensembles, where the number of… (more)

Subjects/Keywords: Simulation methods; Ab initio molecular dynamics; Zirconium based metallic glasses; Canonical ensemble; Isobaric-isothermal ensemble

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APA (6th Edition):

Hamilton, N. (2017). Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme. (Doctoral Dissertation). University of New South Wales. Retrieved from http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true

Chicago Manual of Style (16th Edition):

Hamilton, Nicholas. “Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme.” 2017. Doctoral Dissertation, University of New South Wales. Accessed October 20, 2020. http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true.

MLA Handbook (7th Edition):

Hamilton, Nicholas. “Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme.” 2017. Web. 20 Oct 2020.

Vancouver:

Hamilton N. Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme. [Internet] [Doctoral dissertation]. University of New South Wales; 2017. [cited 2020 Oct 20]. Available from: http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true.

Council of Science Editors:

Hamilton N. Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme. [Doctoral Dissertation]. University of New South Wales; 2017. Available from: http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true

9. Pedroza, Luana Sucupira. Método de Monte Carlo utilizando cálculos de energia total AB initio.

Degree: Mestrado, Física, 2006, University of São Paulo

Simulações computacionais são ferramentas essenciais para o estudo de sistemas físicos à temperatura finita. Geralmente, as técnicas utilizadas são: método de Monte Carlo (MC) e… (more)

Subjects/Keywords: AB initio methods; Métodos AB initio; Monte Carlo simulation; Simulação Monte Carlo

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APA (6th Edition):

Pedroza, L. S. (2006). Método de Monte Carlo utilizando cálculos de energia total AB initio. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-01122006-145012/ ;

Chicago Manual of Style (16th Edition):

Pedroza, Luana Sucupira. “Método de Monte Carlo utilizando cálculos de energia total AB initio.” 2006. Masters Thesis, University of São Paulo. Accessed October 20, 2020. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-01122006-145012/ ;.

MLA Handbook (7th Edition):

Pedroza, Luana Sucupira. “Método de Monte Carlo utilizando cálculos de energia total AB initio.” 2006. Web. 20 Oct 2020.

Vancouver:

Pedroza LS. Método de Monte Carlo utilizando cálculos de energia total AB initio. [Internet] [Masters thesis]. University of São Paulo; 2006. [cited 2020 Oct 20]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-01122006-145012/ ;.

Council of Science Editors:

Pedroza LS. Método de Monte Carlo utilizando cálculos de energia total AB initio. [Masters Thesis]. University of São Paulo; 2006. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-01122006-145012/ ;

10. Gobbo, João Paulo. Estudo teórico de monocarbetos de metais de transição: MnC e CoC.

Degree: Mestrado, Físico-Química, 2006, University of São Paulo

Neste trabalho, métodos ab initio multiconfiguracionais de alto nível foram empregados para estudar as estruturas eletrônicas e as ligações químicas de vários estados eletrônicos de… (more)

Subjects/Keywords: metais de transição; métodos ab initio multiconfiguracionais; multireference ab initio methods; transition metals

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APA (6th Edition):

Gobbo, J. P. (2006). Estudo teórico de monocarbetos de metais de transição: MnC e CoC. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/46/46132/tde-20092006-131517/ ;

Chicago Manual of Style (16th Edition):

Gobbo, João Paulo. “Estudo teórico de monocarbetos de metais de transição: MnC e CoC.” 2006. Masters Thesis, University of São Paulo. Accessed October 20, 2020. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-20092006-131517/ ;.

MLA Handbook (7th Edition):

Gobbo, João Paulo. “Estudo teórico de monocarbetos de metais de transição: MnC e CoC.” 2006. Web. 20 Oct 2020.

Vancouver:

Gobbo JP. Estudo teórico de monocarbetos de metais de transição: MnC e CoC. [Internet] [Masters thesis]. University of São Paulo; 2006. [cited 2020 Oct 20]. Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-20092006-131517/ ;.

Council of Science Editors:

Gobbo JP. Estudo teórico de monocarbetos de metais de transição: MnC e CoC. [Masters Thesis]. University of São Paulo; 2006. Available from: http://www.teses.usp.br/teses/disponiveis/46/46132/tde-20092006-131517/ ;

11. Oliveira, Glaura Caroena Azevedo de. Propriedades eletrônicas e estruturais de impurezas de terras raras em GaN e ZnO: um estudo da correção do potencial U de Hubbard na teoria do funcional da densidade.

Degree: PhD, Física, 2012, University of São Paulo

Neste trabalho estudamos as propriedades físicas das impurezas de elementos de terra rara (TR) nos cristais de GaN, nas estruturas cristalinas zincblenda e wurtzita, e… (more)

Subjects/Keywords: ab initio methods; gallium nitride; GGA+U; GGA+U; Hubbard potential; métodos ab initio; nitreto de gálio; óxido de zinco; potencial de Hubbard; rare-earth; terra-rara; zinc oxide

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APA (6th Edition):

Oliveira, G. C. A. d. (2012). Propriedades eletrônicas e estruturais de impurezas de terras raras em GaN e ZnO: um estudo da correção do potencial U de Hubbard na teoria do funcional da densidade. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-25032013-151853/ ;

Chicago Manual of Style (16th Edition):

Oliveira, Glaura Caroena Azevedo de. “Propriedades eletrônicas e estruturais de impurezas de terras raras em GaN e ZnO: um estudo da correção do potencial U de Hubbard na teoria do funcional da densidade.” 2012. Doctoral Dissertation, University of São Paulo. Accessed October 20, 2020. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-25032013-151853/ ;.

MLA Handbook (7th Edition):

Oliveira, Glaura Caroena Azevedo de. “Propriedades eletrônicas e estruturais de impurezas de terras raras em GaN e ZnO: um estudo da correção do potencial U de Hubbard na teoria do funcional da densidade.” 2012. Web. 20 Oct 2020.

Vancouver:

Oliveira GCAd. Propriedades eletrônicas e estruturais de impurezas de terras raras em GaN e ZnO: um estudo da correção do potencial U de Hubbard na teoria do funcional da densidade. [Internet] [Doctoral dissertation]. University of São Paulo; 2012. [cited 2020 Oct 20]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-25032013-151853/ ;.

Council of Science Editors:

Oliveira GCAd. Propriedades eletrônicas e estruturais de impurezas de terras raras em GaN e ZnO: um estudo da correção do potencial U de Hubbard na teoria do funcional da densidade. [Doctoral Dissertation]. University of São Paulo; 2012. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-25032013-151853/ ;

12. Pinto, Melissa Fabíola Siqueira. Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas.

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

Nesta tese foi analisada a evolução das propriedades eletrônicas e estruturais de oligômeros do fluoreno e de dois derivados, relacionada com a inserção gradativa de… (more)

Subjects/Keywords: Ab initio; Ab initio; DFT; DFT; HF; HF; métodos semi-empíricos; novel material; novos materiais; oligofluorene; oligofluorenos; quantum chemistry; química quântica; semiempirical methods

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APA (6th Edition):

Pinto, M. F. S. (2007). Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;

Chicago Manual of Style (16th Edition):

Pinto, Melissa Fabíola Siqueira. “Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas.” 2007. Doctoral Dissertation, University of São Paulo. Accessed October 20, 2020. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;.

MLA Handbook (7th Edition):

Pinto, Melissa Fabíola Siqueira. “Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas.” 2007. Web. 20 Oct 2020.

Vancouver:

Pinto MFS. Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas. [Internet] [Doctoral dissertation]. University of São Paulo; 2007. [cited 2020 Oct 20]. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;.

Council of Science Editors:

Pinto MFS. Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas. [Doctoral Dissertation]. University of São Paulo; 2007. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/ ;


University of Vienna

13. Sandler, Isolde. Theoretical investigation of the photodissociation of solvated phenol.

Degree: 2018, University of Vienna

Im Rahmen dieser Arbeit wurden zwei Mechanismen der Photodissoziation von Phenol untersucht: 1) Elongation der O-H Bindung; 2) Reorganisation der Lösungsmittelmoleküle und die dadurch begünstigte… (more)

Subjects/Keywords: 35.11 Quantenchemie, chemische Bindung; 35.16 Photochemie; solvatisiertes Elektron / angeregte Zustände / Solvatation / ab initio Methoden / Phenol; solvated electron / excited states / solvation / ab initio methods / phenol

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APA (6th Edition):

Sandler, I. (2018). Theoretical investigation of the photodissociation of solvated phenol. (Thesis). University of Vienna. Retrieved from http://othes.univie.ac.at/50999/

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):

Sandler, Isolde. “Theoretical investigation of the photodissociation of solvated phenol.” 2018. Thesis, University of Vienna. Accessed October 20, 2020. http://othes.univie.ac.at/50999/.

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

MLA Handbook (7th Edition):

Sandler, Isolde. “Theoretical investigation of the photodissociation of solvated phenol.” 2018. Web. 20 Oct 2020.

Vancouver:

Sandler I. Theoretical investigation of the photodissociation of solvated phenol. [Internet] [Thesis]. University of Vienna; 2018. [cited 2020 Oct 20]. Available from: http://othes.univie.ac.at/50999/.

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

Council of Science Editors:

Sandler I. Theoretical investigation of the photodissociation of solvated phenol. [Thesis]. University of Vienna; 2018. Available from: http://othes.univie.ac.at/50999/

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


Brno University of Technology

14. Tuček, Jaroslav. Předpovídání struktury proteinů: Protein Structure Prediction.

Degree: 2018, Brno University of Technology

 This work describes the three dimensional structure of protein molecules and biological databases used to store information about this structure or its hierarchical classification. Current… (more)

Subjects/Keywords: Bílkovina; struktura; klasifikace; PDB; predikce; komparativní modelování; ab initio modelování; threading; fragmentová metoda; zarovnání; Protein; structure; classification; PDB; prediction; comparative modeling; ab initio modeling; threading; fragment methods; alignment

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APA (6th Edition):

Tuček, J. (2018). Předpovídání struktury proteinů: Protein Structure Prediction. (Thesis). Brno University of Technology. Retrieved from http://hdl.handle.net/11012/53875

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):

Tuček, Jaroslav. “Předpovídání struktury proteinů: Protein Structure Prediction.” 2018. Thesis, Brno University of Technology. Accessed October 20, 2020. http://hdl.handle.net/11012/53875.

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

MLA Handbook (7th Edition):

Tuček, Jaroslav. “Předpovídání struktury proteinů: Protein Structure Prediction.” 2018. Web. 20 Oct 2020.

Vancouver:

Tuček J. Předpovídání struktury proteinů: Protein Structure Prediction. [Internet] [Thesis]. Brno University of Technology; 2018. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11012/53875.

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

Council of Science Editors:

Tuček J. Předpovídání struktury proteinů: Protein Structure Prediction. [Thesis]. Brno University of Technology; 2018. Available from: http://hdl.handle.net/11012/53875

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

15. Σακελλάρης, Κωνσταντίνος. Ab initio διερεύνησις της ηλεκτρονιακής δομής των διατομικών μέταλλο-οξειδίων FeO και CoO και των αντιστοίχων ιόντων FeO+- και CoO+-.

Degree: 2012, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ)

We present a systematic and high level ab initio theoretical study of the iron and cobalt oxide and the corresponding charged species, FeO0,± και CoO0,±.… (more)

Subjects/Keywords: Υπολογιστική χημεία; Προσέγγιση Hartree-Fock; Ab initio μέθοδοι; Αλληλεπίδραση απεικονίσεων πολλαπλής αναφοράς; Computational chemistry; Hartree-Fock approximation; Ab initio methods; Multi-reference configuration interaxtion (MRCI)

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

APA (6th Edition):

Σακελλάρης, . . (2012). Ab initio διερεύνησις της ηλεκτρονιακής δομής των διατομικών μέταλλο-οξειδίων FeO και CoO και των αντιστοίχων ιόντων FeO+- και CoO+-. (Thesis). National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Retrieved from http://hdl.handle.net/10442/hedi/29230

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):

Σακελλάρης, Κωνσταντίνος. “Ab initio διερεύνησις της ηλεκτρονιακής δομής των διατομικών μέταλλο-οξειδίων FeO και CoO και των αντιστοίχων ιόντων FeO+- και CoO+-.” 2012. Thesis, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Accessed October 20, 2020. http://hdl.handle.net/10442/hedi/29230.

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

MLA Handbook (7th Edition):

Σακελλάρης, Κωνσταντίνος. “Ab initio διερεύνησις της ηλεκτρονιακής δομής των διατομικών μέταλλο-οξειδίων FeO και CoO και των αντιστοίχων ιόντων FeO+- και CoO+-.” 2012. Web. 20 Oct 2020.

Vancouver:

Σακελλάρης . Ab initio διερεύνησις της ηλεκτρονιακής δομής των διατομικών μέταλλο-οξειδίων FeO και CoO και των αντιστοίχων ιόντων FeO+- και CoO+-. [Internet] [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2012. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10442/hedi/29230.

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

Council of Science Editors:

Σακελλάρης . Ab initio διερεύνησις της ηλεκτρονιακής δομής των διατομικών μέταλλο-οξειδίων FeO και CoO και των αντιστοίχων ιόντων FeO+- και CoO+-. [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2012. Available from: http://hdl.handle.net/10442/hedi/29230

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


North Carolina State University

16. El-Shafei, Ahmed Mohamed. Semi-Empirical Molecular Orbital Methods and Ab Initio Calculations in Dye Chemistry: Computational Studies Towards the Design and Synthesis of Organic Pigments.

Degree: PhD, Chemistry, 2004, North Carolina State University

 The main goal of this study was to determine the scope and limitations of some state-of-the-art methods in computational chemistry, including both molecular mechanics and… (more)

Subjects/Keywords: Semi-empirical MO methods; Ab initio calculations; Dyes; Pigments

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APA (6th Edition):

El-Shafei, A. M. (2004). Semi-Empirical Molecular Orbital Methods and Ab Initio Calculations in Dye Chemistry: Computational Studies Towards the Design and Synthesis of Organic Pigments. (Doctoral Dissertation). North Carolina State University. Retrieved from http://www.lib.ncsu.edu/resolver/1840.16/4446

Chicago Manual of Style (16th Edition):

El-Shafei, Ahmed Mohamed. “Semi-Empirical Molecular Orbital Methods and Ab Initio Calculations in Dye Chemistry: Computational Studies Towards the Design and Synthesis of Organic Pigments.” 2004. Doctoral Dissertation, North Carolina State University. Accessed October 20, 2020. http://www.lib.ncsu.edu/resolver/1840.16/4446.

MLA Handbook (7th Edition):

El-Shafei, Ahmed Mohamed. “Semi-Empirical Molecular Orbital Methods and Ab Initio Calculations in Dye Chemistry: Computational Studies Towards the Design and Synthesis of Organic Pigments.” 2004. Web. 20 Oct 2020.

Vancouver:

El-Shafei AM. Semi-Empirical Molecular Orbital Methods and Ab Initio Calculations in Dye Chemistry: Computational Studies Towards the Design and Synthesis of Organic Pigments. [Internet] [Doctoral dissertation]. North Carolina State University; 2004. [cited 2020 Oct 20]. Available from: http://www.lib.ncsu.edu/resolver/1840.16/4446.

Council of Science Editors:

El-Shafei AM. Semi-Empirical Molecular Orbital Methods and Ab Initio Calculations in Dye Chemistry: Computational Studies Towards the Design and Synthesis of Organic Pigments. [Doctoral Dissertation]. North Carolina State University; 2004. Available from: http://www.lib.ncsu.edu/resolver/1840.16/4446

17. Sinha Roy, Rajarshi. Ab initio simulation of optical properties of noble-metal clusters : Modélisation des propriétés optiques de nanoparticules métalliques.

Degree: Docteur es, Sciences des Matériaux, Physique, Chimie et Nanosciences, 2018, Aix-Marseille; Universidad autónoma de Madrid. Departamento de Física Teórica

L'intérêt de la recherche fondamentale pour les morceaux nanométriques de métaux nobles est principalement dû à la résonance localisée des plasmons de surface (LSPR) dans… (more)

Subjects/Keywords: .; Localized plasmon resonance; D-Electron excitations; Time-Dependent density−functional theory; Ab initio methods; Classical optics; Nanorod; Atomic chain; 530

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

APA (6th Edition):

Sinha Roy, R. (2018). Ab initio simulation of optical properties of noble-metal clusters : Modélisation des propriétés optiques de nanoparticules métalliques. (Doctoral Dissertation). Aix-Marseille; Universidad autónoma de Madrid. Departamento de Física Teórica. Retrieved from http://www.theses.fr/2018AIXM0017

Chicago Manual of Style (16th Edition):

Sinha Roy, Rajarshi. “Ab initio simulation of optical properties of noble-metal clusters : Modélisation des propriétés optiques de nanoparticules métalliques.” 2018. Doctoral Dissertation, Aix-Marseille; Universidad autónoma de Madrid. Departamento de Física Teórica. Accessed October 20, 2020. http://www.theses.fr/2018AIXM0017.

MLA Handbook (7th Edition):

Sinha Roy, Rajarshi. “Ab initio simulation of optical properties of noble-metal clusters : Modélisation des propriétés optiques de nanoparticules métalliques.” 2018. Web. 20 Oct 2020.

Vancouver:

Sinha Roy R. Ab initio simulation of optical properties of noble-metal clusters : Modélisation des propriétés optiques de nanoparticules métalliques. [Internet] [Doctoral dissertation]. Aix-Marseille; Universidad autónoma de Madrid. Departamento de Física Teórica; 2018. [cited 2020 Oct 20]. Available from: http://www.theses.fr/2018AIXM0017.

Council of Science Editors:

Sinha Roy R. Ab initio simulation of optical properties of noble-metal clusters : Modélisation des propriétés optiques de nanoparticules métalliques. [Doctoral Dissertation]. Aix-Marseille; Universidad autónoma de Madrid. Departamento de Física Teórica; 2018. Available from: http://www.theses.fr/2018AIXM0017


University of North Texas

18. Palmer, Prem. Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study.

Degree: 1997, University of North Texas

 The effect of varying substituents on structure and energies of bisketenes was studied using ab initio methods. Effect of substituents on ring closing reaction of… (more)

Subjects/Keywords: ab initio methods; ketenes; ring formation; Ketenes.

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APA (6th Edition):

Palmer, P. (1997). Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study. (Thesis). University of North Texas. Retrieved from https://digital.library.unt.edu/ark:/67531/metadc501272/

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):

Palmer, Prem. “Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study.” 1997. Thesis, University of North Texas. Accessed October 20, 2020. https://digital.library.unt.edu/ark:/67531/metadc501272/.

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

MLA Handbook (7th Edition):

Palmer, Prem. “Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study.” 1997. Web. 20 Oct 2020.

Vancouver:

Palmer P. Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study. [Internet] [Thesis]. University of North Texas; 1997. [cited 2020 Oct 20]. Available from: https://digital.library.unt.edu/ark:/67531/metadc501272/.

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

Council of Science Editors:

Palmer P. Structure, Energetics and Reactions of Bisketenes: An Ab Initio and Density Functional Theory Study. [Thesis]. University of North Texas; 1997. Available from: https://digital.library.unt.edu/ark:/67531/metadc501272/

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


University of Saskatchewan

19. Desmarais, Jacques K. Development of Tools for the Study of Heavy-Element Containing Periodic Systems in the CRYSTAL Code and their Application.

Degree: 2020, University of Saskatchewan

 This thesis investigates the development of first-principles methods for the study of heavy-element containing periodic systems, as well as their application, in particular to crystalline… (more)

Subjects/Keywords: ab initio methods; rare earth elements; lanthanides; spin-orbit coupling; spin-current density functional theory; CRYSTAL program

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APA (6th Edition):

Desmarais, J. K. (2020). Development of Tools for the Study of Heavy-Element Containing Periodic Systems in the CRYSTAL Code and their Application. (Thesis). University of Saskatchewan. Retrieved from http://hdl.handle.net/10388/13055

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):

Desmarais, Jacques K. “Development of Tools for the Study of Heavy-Element Containing Periodic Systems in the CRYSTAL Code and their Application.” 2020. Thesis, University of Saskatchewan. Accessed October 20, 2020. http://hdl.handle.net/10388/13055.

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

MLA Handbook (7th Edition):

Desmarais, Jacques K. “Development of Tools for the Study of Heavy-Element Containing Periodic Systems in the CRYSTAL Code and their Application.” 2020. Web. 20 Oct 2020.

Vancouver:

Desmarais JK. Development of Tools for the Study of Heavy-Element Containing Periodic Systems in the CRYSTAL Code and their Application. [Internet] [Thesis]. University of Saskatchewan; 2020. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10388/13055.

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

Council of Science Editors:

Desmarais JK. Development of Tools for the Study of Heavy-Element Containing Periodic Systems in the CRYSTAL Code and their Application. [Thesis]. University of Saskatchewan; 2020. Available from: http://hdl.handle.net/10388/13055

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


Brno University of Technology

20. Šik, Václav. Molekulové modelování - struktura a vlastnosti lanthanidocenů: Molecular modelling - Structure and Properties of Lanthanocenes.

Degree: 2014, Brno University of Technology

 Molecular modeling allows predicting the behavior of new materials and assist in the otherwise difficult to interpret experimental data. Visualization was made of selected molecular… (more)

Subjects/Keywords: Sloučeniny s obecným vzorcem (Me5C5)2LnX2A•2D; ab initio metody; DFT metody; IČ spektroskopie; Ramanova spektroskopie.; Compounds with the general title (Me5C5)2LnX2A•2D; ab initio methods; DTF methods; IR spectroscopy; Raman spectroscopy.

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APA (6th Edition):

Šik, V. (2014). Molekulové modelování - struktura a vlastnosti lanthanidocenů: Molecular modelling - Structure and Properties of Lanthanocenes. (Thesis). Brno University of Technology. Retrieved from http://hdl.handle.net/11012/21105

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):

Šik, Václav. “Molekulové modelování - struktura a vlastnosti lanthanidocenů: Molecular modelling - Structure and Properties of Lanthanocenes.” 2014. Thesis, Brno University of Technology. Accessed October 20, 2020. http://hdl.handle.net/11012/21105.

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

MLA Handbook (7th Edition):

Šik, Václav. “Molekulové modelování - struktura a vlastnosti lanthanidocenů: Molecular modelling - Structure and Properties of Lanthanocenes.” 2014. Web. 20 Oct 2020.

Vancouver:

Šik V. Molekulové modelování - struktura a vlastnosti lanthanidocenů: Molecular modelling - Structure and Properties of Lanthanocenes. [Internet] [Thesis]. Brno University of Technology; 2014. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11012/21105.

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

Council of Science Editors:

Šik V. Molekulové modelování - struktura a vlastnosti lanthanidocenů: Molecular modelling - Structure and Properties of Lanthanocenes. [Thesis]. Brno University of Technology; 2014. Available from: http://hdl.handle.net/11012/21105

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


Univerzitet u Beogradu

21. Zarić, Milana M., 1985-. Eksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenja.

Degree: Tehnološko-metalurški fakultet, 2018, Univerzitet u Beogradu

Tehnološko inženjerstvo-Hemijsko inženjerstvo / Technological Engineering-Chemical Engineering

Poznavanje termodinamičkih svojstava tečnih supstanci i njihovih smeša značajno je za optimizaciju industrijskih procesa i za projektovanje industrijskih… (more)

Subjects/Keywords: experimental measurements; density; viscosity; excess and deviation thermodynamic properties; FT-IR analysis; molecular interactions; alcohols; unsaturated organic compounds; DFT methods; ab initio methods

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APA (6th Edition):

Zarić, Milana M., 1. (2018). Eksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenja. (Thesis). Univerzitet u Beogradu. Retrieved from https://fedorabg.bg.ac.rs/fedora/get/o:18846/bdef:Content/get

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):

Zarić, Milana M., 1985-. “Eksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenja.” 2018. Thesis, Univerzitet u Beogradu. Accessed October 20, 2020. https://fedorabg.bg.ac.rs/fedora/get/o:18846/bdef:Content/get.

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

MLA Handbook (7th Edition):

Zarić, Milana M., 1985-. “Eksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenja.” 2018. Web. 20 Oct 2020.

Vancouver:

Zarić, Milana M. 1. Eksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenja. [Internet] [Thesis]. Univerzitet u Beogradu; 2018. [cited 2020 Oct 20]. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:18846/bdef:Content/get.

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

Council of Science Editors:

Zarić, Milana M. 1. Eksperimentalno određivanje volumetrijskih i stukturnih svojstava i modelovanje smeša nezasićenih organskih jedinjenja. [Thesis]. Univerzitet u Beogradu; 2018. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:18846/bdef:Content/get

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


University of Georgia

22. Qiu, Yudong. Pushing the ab initio limits for the accurate characterization of small molecular systems.

Degree: 2016, University of Georgia

 Modern quantum chemistry has merged as one of the most important tools for understanding and predicting various properties of chemical systems. Highly accurate <i>ab initio</i>… (more)

Subjects/Keywords: Computational chemistry; Quantum chemistry; ab initio methods; Electronic structure theory; Coupled cluster theory; Multi-reference methods; Focal point analysis; Tunneling analysis; Reaction rates

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APA (6th Edition):

Qiu, Y. (2016). Pushing the ab initio limits for the accurate characterization of small molecular systems. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/33776

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):

Qiu, Yudong. “Pushing the ab initio limits for the accurate characterization of small molecular systems.” 2016. Thesis, University of Georgia. Accessed October 20, 2020. http://hdl.handle.net/10724/33776.

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

MLA Handbook (7th Edition):

Qiu, Yudong. “Pushing the ab initio limits for the accurate characterization of small molecular systems.” 2016. Web. 20 Oct 2020.

Vancouver:

Qiu Y. Pushing the ab initio limits for the accurate characterization of small molecular systems. [Internet] [Thesis]. University of Georgia; 2016. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10724/33776.

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

Council of Science Editors:

Qiu Y. Pushing the ab initio limits for the accurate characterization of small molecular systems. [Thesis]. University of Georgia; 2016. Available from: http://hdl.handle.net/10724/33776

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

23. Frysali, Maria. Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά.

Degree: 2015, University of Crete (UOC); Πανεπιστήμιο Κρήτης

Carbon dioxide is one of the most important gases that attracts scientific interest as main environmental and economic problem. It is considered as the most… (more)

Subjects/Keywords: Προσρόφηση; Πορώδη σκελετικά υλικά; Διοξείδιο του άνθρακα; Υπολογισμοί από πρώτες αρχές; Ισόθερμες προσροφήσεις; Adsorption; Carbon dioxide; Metal organic framework; Ab initio methods; GCMC calculations

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

APA (6th Edition):

Frysali, M. (2015). Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά. (Thesis). University of Crete (UOC); Πανεπιστήμιο Κρήτης. Retrieved from http://hdl.handle.net/10442/hedi/41479

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):

Frysali, Maria. “Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά.” 2015. Thesis, University of Crete (UOC); Πανεπιστήμιο Κρήτης. Accessed October 20, 2020. http://hdl.handle.net/10442/hedi/41479.

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

MLA Handbook (7th Edition):

Frysali, Maria. “Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά.” 2015. Web. 20 Oct 2020.

Vancouver:

Frysali M. Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά. [Internet] [Thesis]. University of Crete (UOC); Πανεπιστήμιο Κρήτης; 2015. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10442/hedi/41479.

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

Council of Science Editors:

Frysali M. Θεωρητική μελέτη προσρόφησης διοξειδίου του άνθρακα σε νανοπορώδη υλικά. [Thesis]. University of Crete (UOC); Πανεπιστήμιο Κρήτης; 2015. Available from: http://hdl.handle.net/10442/hedi/41479

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


University of Hyderabad

24. Susmita De. Theoretical studies on organometallic complexes and transition metal clusters; -.

Degree: Chemistry, 2009, University of Hyderabad

Chapter wise Abstracts given

References chapters wise given

Advisors/Committee Members: Jemmis, Eluvathingal D, Mahapatra, S.

Subjects/Keywords: Computational Chemistry; Ab initio Methods; Boron Metathesis; TVEP Count; Chemistry

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APA (6th Edition):

De, S. (2009). Theoretical studies on organometallic complexes and transition metal clusters; -. (Thesis). University of Hyderabad. Retrieved from http://shodhganga.inflibnet.ac.in/handle/10603/4212

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):

De, Susmita. “Theoretical studies on organometallic complexes and transition metal clusters; -.” 2009. Thesis, University of Hyderabad. Accessed October 20, 2020. http://shodhganga.inflibnet.ac.in/handle/10603/4212.

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

MLA Handbook (7th Edition):

De, Susmita. “Theoretical studies on organometallic complexes and transition metal clusters; -.” 2009. Web. 20 Oct 2020.

Vancouver:

De S. Theoretical studies on organometallic complexes and transition metal clusters; -. [Internet] [Thesis]. University of Hyderabad; 2009. [cited 2020 Oct 20]. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/4212.

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

Council of Science Editors:

De S. Theoretical studies on organometallic complexes and transition metal clusters; -. [Thesis]. University of Hyderabad; 2009. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/4212

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


Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

25. Γερομιχαλός, Γεώργιος. Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων.

Degree: 2003, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

Subjects/Keywords: Σύμπλοκα χαλκού; Χημειοθεραπευτικά φάρμακα; Κυτταροτοξικότητα; Κβαντοχημικοί υπολογισμοί; Ab initio μέθοδοι; Ημιεμπειρικές μέθοδοι; Copper complexes; Chemotherapeutic drugs; Cytotoxicity; Quantum chemical calculations; Ab initio methods; Semiempirical methods

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APA (6th Edition):

Γερομιχαλός, . . (2003). Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων. (Thesis). Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Retrieved from http://hdl.handle.net/10442/hedi/15227

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):

Γερομιχαλός, Γεώργιος. “Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων.” 2003. Thesis, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Accessed October 20, 2020. http://hdl.handle.net/10442/hedi/15227.

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

MLA Handbook (7th Edition):

Γερομιχαλός, Γεώργιος. “Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων.” 2003. Web. 20 Oct 2020.

Vancouver:

Γερομιχαλός . Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων. [Internet] [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 2003. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10442/hedi/15227.

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

Council of Science Editors:

Γερομιχαλός . Σχεδιασμός και διερεύνηση του μηχανισμού βιολογικής δράσης νέων κυτταροστατικών συστημάτων. [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 2003. Available from: http://hdl.handle.net/10442/hedi/15227

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


Penn State University

26. Zhang, Peihong. THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS.

Degree: 2008, Penn State University

 This dissertation consists of two parts. The first part employs existing computational techniques to study the electronic and structural properties of novel group-IV and related… (more)

Subjects/Keywords: multigrid; finite element methods; Electronic structure; real-space methods; carbon nanotubes; ab initio; band structure; semiconductor; planewave; pseudopotential

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APA (6th Edition):

Zhang, P. (2008). THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS. (Thesis). Penn State University. Retrieved from https://submit-etda.libraries.psu.edu/catalog/5868

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):

Zhang, Peihong. “THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS.” 2008. Thesis, Penn State University. Accessed October 20, 2020. https://submit-etda.libraries.psu.edu/catalog/5868.

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

MLA Handbook (7th Edition):

Zhang, Peihong. “THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS.” 2008. Web. 20 Oct 2020.

Vancouver:

Zhang P. THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS. [Internet] [Thesis]. Penn State University; 2008. [cited 2020 Oct 20]. Available from: https://submit-etda.libraries.psu.edu/catalog/5868.

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

Council of Science Editors:

Zhang P. THEORY OF ELECTRONIC AND STRUCTURAL PROPERTIES OF MATERIALS: NOVEL GROUP-IV MATERIALS AND REAL SPACE METHODS. [Thesis]. Penn State University; 2008. Available from: https://submit-etda.libraries.psu.edu/catalog/5868

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


University of Melbourne

27. Rao, Shashank Vittal. Development and application of theoretical models for molecular magnetism.

Degree: 2019, University of Melbourne

 My thesis consists of two projects. In the first, I have worked on the development of scalar relativistic and spin-orbit coupling methods within the ab-initio(more)

Subjects/Keywords: Single-molecule magnets; Quantum computing; Lanthanoid complexes; Ab-initio methods; CERES; Relativistic quantum mechanics; Douglas-Kroll-Hess; Spin-Orbit coupling; Cholesky decomposition; One-electron methods; Toroidal moment; Spin-rings; Heterometallic triangles; Molecular spintronics; Magnetic memory

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

APA (6th Edition):

Rao, S. V. (2019). Development and application of theoretical models for molecular magnetism. (Doctoral Dissertation). University of Melbourne. Retrieved from http://hdl.handle.net/11343/234024

Chicago Manual of Style (16th Edition):

Rao, Shashank Vittal. “Development and application of theoretical models for molecular magnetism.” 2019. Doctoral Dissertation, University of Melbourne. Accessed October 20, 2020. http://hdl.handle.net/11343/234024.

MLA Handbook (7th Edition):

Rao, Shashank Vittal. “Development and application of theoretical models for molecular magnetism.” 2019. Web. 20 Oct 2020.

Vancouver:

Rao SV. Development and application of theoretical models for molecular magnetism. [Internet] [Doctoral dissertation]. University of Melbourne; 2019. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11343/234024.

Council of Science Editors:

Rao SV. Development and application of theoretical models for molecular magnetism. [Doctoral Dissertation]. University of Melbourne; 2019. Available from: http://hdl.handle.net/11343/234024


University of Georgia

28. Li, Se. Application of quantum mechanical computational techniques.

Degree: 2014, University of Georgia

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

Subjects/Keywords: Density Functional Theory; Transition Metal Carbonyls; Unsatured Dichromium Carbonyl; Metal-Metal Mutiple Bonds; Chromium- Chromium Distances; Ab initio Methods; Coupled Cluster Theory; Singlet Excited States; Multi-reference Methods; Equation-of-Motion Coupled Cluster Method; AlOH.

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APA (6th Edition):

Li, S. (2014). Application of quantum mechanical computational techniques. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/21564

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

Chicago Manual of Style (16th Edition):

Li, Se. “Application of quantum mechanical computational techniques.” 2014. Thesis, University of Georgia. Accessed October 20, 2020. http://hdl.handle.net/10724/21564.

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

MLA Handbook (7th Edition):

Li, Se. “Application of quantum mechanical computational techniques.” 2014. Web. 20 Oct 2020.

Vancouver:

Li S. Application of quantum mechanical computational techniques. [Internet] [Thesis]. University of Georgia; 2014. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10724/21564.

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

Council of Science Editors:

Li S. Application of quantum mechanical computational techniques. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/21564

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

29. Hoang, Minh Tuan. Modélisation et simulation multi échelle des effets de taille et des couplages électromécaniques dans les nanostructures : Multi-scale modeling of size effects and electromechanical couplings in nanostructures.

Degree: Docteur es, Structures et Matériaux, 2014, Université Paris-Est

Les nanostructures, et en particulier les nanofils semi-conducteurs, ont suscité ces dernières années un très grand intérêt pour de nombreuses applications comme les systèmes de… (more)

Subjects/Keywords: Nanomécanique; Nanofils; Coupages électro-Mécaniques; Effets de taille; Calculs ab-Initio; Méthodes multi échelles. nanocomposites stratifiés; Nanomechanics; Nanowires; Electro-Mechanical coupling; Size effects; First-Principles calculations; Multi-Scale methods. laminated nanocomposites

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

APA (6th Edition):

Hoang, M. T. (2014). Modélisation et simulation multi échelle des effets de taille et des couplages électromécaniques dans les nanostructures : Multi-scale modeling of size effects and electromechanical couplings in nanostructures. (Doctoral Dissertation). Université Paris-Est. Retrieved from http://www.theses.fr/2014PEST1074

Chicago Manual of Style (16th Edition):

Hoang, Minh Tuan. “Modélisation et simulation multi échelle des effets de taille et des couplages électromécaniques dans les nanostructures : Multi-scale modeling of size effects and electromechanical couplings in nanostructures.” 2014. Doctoral Dissertation, Université Paris-Est. Accessed October 20, 2020. http://www.theses.fr/2014PEST1074.

MLA Handbook (7th Edition):

Hoang, Minh Tuan. “Modélisation et simulation multi échelle des effets de taille et des couplages électromécaniques dans les nanostructures : Multi-scale modeling of size effects and electromechanical couplings in nanostructures.” 2014. Web. 20 Oct 2020.

Vancouver:

Hoang MT. Modélisation et simulation multi échelle des effets de taille et des couplages électromécaniques dans les nanostructures : Multi-scale modeling of size effects and electromechanical couplings in nanostructures. [Internet] [Doctoral dissertation]. Université Paris-Est; 2014. [cited 2020 Oct 20]. Available from: http://www.theses.fr/2014PEST1074.

Council of Science Editors:

Hoang MT. Modélisation et simulation multi échelle des effets de taille et des couplages électromécaniques dans les nanostructures : Multi-scale modeling of size effects and electromechanical couplings in nanostructures. [Doctoral Dissertation]. Université Paris-Est; 2014. Available from: http://www.theses.fr/2014PEST1074


University of Florida

30. Kumar, Aakash. Towards Alloy Design of Nickel-Base Superalloys Using Atomic Scale Methods.

Degree: PhD, Materials Science and Engineering, 2016, University of Florida

 Commercial Ni-base superalloys belong to a very unique class of materials due to their high mechanical strength in extreme environments. Ten or more alloying elements… (more)

Subjects/Keywords: Alloying; Alloys; Atoms; Bulk modulus; Elasticity; Electrons; Energy; Heat resistant alloys; Materials science; Simulations; ab-initio  – alloy-design  – bulk-modulus  – comb  – defects  – interatomic-potential  – interface  – machine-learning  – metal-ceramic  – molecular-dynamics  – ni-base  – site-preference  – statistical-methods  – superalloys

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APA (6th Edition):

Kumar, A. (2016). Towards Alloy Design of Nickel-Base Superalloys Using Atomic Scale Methods. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0050360

Chicago Manual of Style (16th Edition):

Kumar, Aakash. “Towards Alloy Design of Nickel-Base Superalloys Using Atomic Scale Methods.” 2016. Doctoral Dissertation, University of Florida. Accessed October 20, 2020. https://ufdc.ufl.edu/UFE0050360.

MLA Handbook (7th Edition):

Kumar, Aakash. “Towards Alloy Design of Nickel-Base Superalloys Using Atomic Scale Methods.” 2016. Web. 20 Oct 2020.

Vancouver:

Kumar A. Towards Alloy Design of Nickel-Base Superalloys Using Atomic Scale Methods. [Internet] [Doctoral dissertation]. University of Florida; 2016. [cited 2020 Oct 20]. Available from: https://ufdc.ufl.edu/UFE0050360.

Council of Science Editors:

Kumar A. Towards Alloy Design of Nickel-Base Superalloys Using Atomic Scale Methods. [Doctoral Dissertation]. University of Florida; 2016. Available from: https://ufdc.ufl.edu/UFE0050360

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