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You searched for subject:(quantum mechanical methods). Showing records 1 – 6 of 6 total matches.

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University of Hyderabad

1. Dandamudi, Usharani. Computational structural aspects of the phosphorus containing clusters and phosphodiesterases; -.

Degree: Chemistry, 2009, University of Hyderabad

Chapters wise Abstracts given

References chapters wise given

Advisors/Committee Members: Jemmis, Eluvathingal D.

Subjects/Keywords: Quantum Mechanical Methods; phosphodiesterases; Chemistry

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

APA (6th Edition):

Dandamudi, U. (2009). Computational structural aspects of the phosphorus containing clusters and phosphodiesterases; -. (Thesis). University of Hyderabad. Retrieved from http://shodhganga.inflibnet.ac.in/handle/10603/4221

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):

Dandamudi, Usharani. “Computational structural aspects of the phosphorus containing clusters and phosphodiesterases; -.” 2009. Thesis, University of Hyderabad. Accessed August 20, 2019. http://shodhganga.inflibnet.ac.in/handle/10603/4221.

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

MLA Handbook (7th Edition):

Dandamudi, Usharani. “Computational structural aspects of the phosphorus containing clusters and phosphodiesterases; -.” 2009. Web. 20 Aug 2019.

Vancouver:

Dandamudi U. Computational structural aspects of the phosphorus containing clusters and phosphodiesterases; -. [Internet] [Thesis]. University of Hyderabad; 2009. [cited 2019 Aug 20]. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/4221.

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

Council of Science Editors:

Dandamudi U. Computational structural aspects of the phosphorus containing clusters and phosphodiesterases; -. [Thesis]. University of Hyderabad; 2009. Available from: http://shodhganga.inflibnet.ac.in/handle/10603/4221

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


University of California – San Diego

2. Li, Amanda. Noncovalent Interactions: Evaluation of computational methods and characterization of molecular binding.

Degree: Bioeng w/Spec Multi-ScaleBio, 2016, University of California – San Diego

 Noncovalent interactions are of central importance to biochemical phenomena. This dissertation includes both evaluations of the methods used to compute noncovalent interactions and analyses of… (more)

Subjects/Keywords: Chemistry; molecular dynamics; molecular modeling; noncovalent interactions; polarization; quantum mechanical methods

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APA (6th Edition):

Li, A. (2016). Noncovalent Interactions: Evaluation of computational methods and characterization of molecular binding. (Thesis). University of California – San Diego. Retrieved from http://www.escholarship.org/uc/item/6rj6x5md

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, Amanda. “Noncovalent Interactions: Evaluation of computational methods and characterization of molecular binding.” 2016. Thesis, University of California – San Diego. Accessed August 20, 2019. http://www.escholarship.org/uc/item/6rj6x5md.

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

MLA Handbook (7th Edition):

Li, Amanda. “Noncovalent Interactions: Evaluation of computational methods and characterization of molecular binding.” 2016. Web. 20 Aug 2019.

Vancouver:

Li A. Noncovalent Interactions: Evaluation of computational methods and characterization of molecular binding. [Internet] [Thesis]. University of California – San Diego; 2016. [cited 2019 Aug 20]. Available from: http://www.escholarship.org/uc/item/6rj6x5md.

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

Council of Science Editors:

Li A. Noncovalent Interactions: Evaluation of computational methods and characterization of molecular binding. [Thesis]. University of California – San Diego; 2016. Available from: http://www.escholarship.org/uc/item/6rj6x5md

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


University of Minnesota

3. Huang, Ming. Assessment and Improvement of Computational Models to Study Biological Catalysis.

Degree: PhD, Scientific Computation, 2014, University of Minnesota

 A detailed understanding of the molecular mechanisms whereby molecules of RNA can catalyze important reactions such as phosphoryl transfer is fundamental to biology, and of… (more)

Subjects/Keywords: Biological catalysis; Molecular dynamics simulation; RNA; Scientific Computation; Semiempirical quantum mechanical methods; Software development

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APA (6th Edition):

Huang, M. (2014). Assessment and Improvement of Computational Models to Study Biological Catalysis. (Doctoral Dissertation). University of Minnesota. Retrieved from http://hdl.handle.net/11299/182819

Chicago Manual of Style (16th Edition):

Huang, Ming. “Assessment and Improvement of Computational Models to Study Biological Catalysis.” 2014. Doctoral Dissertation, University of Minnesota. Accessed August 20, 2019. http://hdl.handle.net/11299/182819.

MLA Handbook (7th Edition):

Huang, Ming. “Assessment and Improvement of Computational Models to Study Biological Catalysis.” 2014. Web. 20 Aug 2019.

Vancouver:

Huang M. Assessment and Improvement of Computational Models to Study Biological Catalysis. [Internet] [Doctoral dissertation]. University of Minnesota; 2014. [cited 2019 Aug 20]. Available from: http://hdl.handle.net/11299/182819.

Council of Science Editors:

Huang M. Assessment and Improvement of Computational Models to Study Biological Catalysis. [Doctoral Dissertation]. University of Minnesota; 2014. Available from: http://hdl.handle.net/11299/182819

4. Jander Silva Euqueres. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico.

Degree: 2009, Federal University of Uberlândia

Neste trabalho, propriedades moleculares e termodinâmicas da molécula da rutina na fase gasosa e em meio aquoso, com a inserção de moléculas discretas de água… (more)

Subjects/Keywords: Rutina; Cálculos mecânico-quânticos; Métodos semiempíricos; Estimativa do pKa e de propriedades termodinâmicas; Modelos de solvatação; COSMO; QUIMICA; Rutin; Quantum-mechanical calculations; Semiempirical methods; Estimation of pKa and thermodynamic properties; Models of solvation

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APA (6th Edition):

Euqueres, J. S. (2009). Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico. (Thesis). Federal University of Uberlândia. Retrieved from http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859

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):

Euqueres, Jander Silva. “Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico.” 2009. Thesis, Federal University of Uberlândia. Accessed August 20, 2019. http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859.

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

MLA Handbook (7th Edition):

Euqueres, Jander Silva. “Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico.” 2009. Web. 20 Aug 2019.

Vancouver:

Euqueres JS. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico. [Internet] [Thesis]. Federal University of Uberlândia; 2009. [cited 2019 Aug 20]. Available from: http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859.

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

Council of Science Editors:

Euqueres JS. Estimativa dos pKa da Rutina empregando modelos semi-empíricos de cálculo mecânico-quântico. [Thesis]. Federal University of Uberlândia; 2009. Available from: http://www.bdtd.ufu.br//tde_busca/arquivo.php?codArquivo=2859

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

5. Καλέμος, Απόστολος. Ab initio υπολογισμοί επί των μεταλλοβοριδίων MB+, M=Sc, Ti, V, και Cr: θεμελιώδεις και χαμηλώς κείμεναι διηγερμέναι καταστάσεις.

Degree: 1999, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ)

Subjects/Keywords: Ab initio κβαντομηχανικοί υπολογισμοί; Βορίδια μετάλλων μεταπτώσεως; Μέθοδοι CASSCF+1+2 = MRCISD; Πλήρεις καμπύλες δυναμικής ενέργειας; Ερμηνεία χημικού δεσμού; Εικόνες τύπου valence-bond Lewis; Ab initio quantum mechanical calculations; Metal borides; CASSCF+1+2 = MRCISD methods; Full potential energy curves; Interpretation of the bonding process; Valence-bond Lewis icons

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APA (6th Edition):

Καλέμος, . . (1999). Ab initio υπολογισμοί επί των μεταλλοβοριδίων MB+, M=Sc, Ti, V, και Cr: θεμελιώδεις και χαμηλώς κείμεναι διηγερμέναι καταστάσεις. (Thesis). National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Retrieved from http://hdl.handle.net/10442/hedi/23249

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):

Καλέμος, Απόστολος. “Ab initio υπολογισμοί επί των μεταλλοβοριδίων MB+, M=Sc, Ti, V, και Cr: θεμελιώδεις και χαμηλώς κείμεναι διηγερμέναι καταστάσεις.” 1999. Thesis, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Accessed August 20, 2019. http://hdl.handle.net/10442/hedi/23249.

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

MLA Handbook (7th Edition):

Καλέμος, Απόστολος. “Ab initio υπολογισμοί επί των μεταλλοβοριδίων MB+, M=Sc, Ti, V, και Cr: θεμελιώδεις και χαμηλώς κείμεναι διηγερμέναι καταστάσεις.” 1999. Web. 20 Aug 2019.

Vancouver:

Καλέμος . Ab initio υπολογισμοί επί των μεταλλοβοριδίων MB+, M=Sc, Ti, V, και Cr: θεμελιώδεις και χαμηλώς κείμεναι διηγερμέναι καταστάσεις. [Internet] [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 1999. [cited 2019 Aug 20]. Available from: http://hdl.handle.net/10442/hedi/23249.

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

Council of Science Editors:

Καλέμος . Ab initio υπολογισμοί επί των μεταλλοβοριδίων MB+, M=Sc, Ti, V, και Cr: θεμελιώδεις και χαμηλώς κείμεναι διηγερμέναι καταστάσεις. [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 1999. Available from: http://hdl.handle.net/10442/hedi/23249

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

6. Monir, Md M. A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE.

Degree: MS, Computational Science and Engineering, 2015, Miami University

 Fluorite is a common mineral in the earth. Rare Earth Elements (REEs) readily incorporate into fluorite during its growth and are found to be sectorally… (more)

Subjects/Keywords: Mechanical Engineering; Chemistry; Computer Science; Sectoral Zoning; Rare Earth Elements, Electronic Structure Methods, RHF, DFT, Computational Investigation, Simulation, Gaussian, Fluorite, Adsorption Energy, Adatom, Crystal Growth, Crystal Surface, Quantum Mechanics

quantum mechanical simulations and subsequent calculations. Results of… …Experimental methods can measure such quantities as surface… 

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APA (6th Edition):

Monir, M. M. (2015). A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE. (Masters Thesis). Miami University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165

Chicago Manual of Style (16th Edition):

Monir, Md M. “A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE.” 2015. Masters Thesis, Miami University. Accessed August 20, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165.

MLA Handbook (7th Edition):

Monir, Md M. “A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE.” 2015. Web. 20 Aug 2019.

Vancouver:

Monir MM. A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE. [Internet] [Masters thesis]. Miami University; 2015. [cited 2019 Aug 20]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165.

Council of Science Editors:

Monir MM. A COMPUTATIONAL INVESTIGATION OF SECTORAL ZONING OF RARE EARTH ELEMENTS (REE) IN FLUORITE. [Masters Thesis]. Miami University; 2015. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=miami1438881165

.