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You searched for subject:(DFT calculations). Showing records 1 – 30 of 124 total matches.

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1. Gkarmpounis, Dimitrios. Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας.

Degree: 2017, University of Ioannina; Πανεπιστήμιο Ιωαννίνων

A series of coinage metalated benzenes formulated as C6H6-nMn (M = Cu, Ag, Au, n = 1 - 6) are investigated by means of DFT(more)

Subjects/Keywords: Mεταλλο-υποκατεστημένα αρένια; Αρωματικότητα; Υπολογισμοί DFT; Υπολογισμοί TD-DFT; Coinage metallated benzenes; Aromaticity; DFT calculations; TD-DFT calculations

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APA (6th Edition):

Gkarmpounis, D. (2017). Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας. (Thesis). University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Retrieved from http://hdl.handle.net/10442/hedi/40965

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):

Gkarmpounis, Dimitrios. “Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας.” 2017. Thesis, University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Accessed February 19, 2020. http://hdl.handle.net/10442/hedi/40965.

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

MLA Handbook (7th Edition):

Gkarmpounis, Dimitrios. “Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας.” 2017. Web. 19 Feb 2020.

Vancouver:

Gkarmpounis D. Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας. [Internet] [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2017. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10442/hedi/40965.

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

Council of Science Editors:

Gkarmpounis D. Μελέτη της δομής και της φυσικοχημικής συμπεριφοράς μέταλλο-υποκατεστημένων αρενίων με μέταλλα της 11ης ομάδας. [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2017. Available from: http://hdl.handle.net/10442/hedi/40965

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


University of Cambridge

2. Reid, Jolene Patricia. Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance.

Degree: PhD, 2017, University of Cambridge

 Chiral phosphoric acids are bifunctional catalysts that have the ability to activate electrophiles and nucleophiles through hydrogen bonding, and they have been successful in catalysing… (more)

Subjects/Keywords: BINOL-Phosphoric Acids; DFT Calculations; Catalyst Parameterisation

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APA (6th Edition):

Reid, J. P. (2017). Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/269024 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744285

Chicago Manual of Style (16th Edition):

Reid, Jolene Patricia. “Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance.” 2017. Doctoral Dissertation, University of Cambridge. Accessed February 19, 2020. https://www.repository.cam.ac.uk/handle/1810/269024 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744285.

MLA Handbook (7th Edition):

Reid, Jolene Patricia. “Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance.” 2017. Web. 19 Feb 2020.

Vancouver:

Reid JP. Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance. [Internet] [Doctoral dissertation]. University of Cambridge; 2017. [cited 2020 Feb 19]. Available from: https://www.repository.cam.ac.uk/handle/1810/269024 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744285.

Council of Science Editors:

Reid JP. Development and application of computational methods for the prediction of chiral phosphoric acid catalyst performance. [Doctoral Dissertation]. University of Cambridge; 2017. Available from: https://www.repository.cam.ac.uk/handle/1810/269024 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744285


University of Cambridge

3. Reid, Jolene Patricia. Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance.

Degree: PhD, 2017, University of Cambridge

 Chiral phosphoric acids are bifunctional catalysts that have the ability to activate electrophiles and nucleophiles through hydrogen bonding, and they have been successful in catalysing… (more)

Subjects/Keywords: BINOL-Phosphoric Acids; DFT Calculations; Catalyst Parameterisation

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APA (6th Edition):

Reid, J. P. (2017). Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/269024

Chicago Manual of Style (16th Edition):

Reid, Jolene Patricia. “Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance.” 2017. Doctoral Dissertation, University of Cambridge. Accessed February 19, 2020. https://www.repository.cam.ac.uk/handle/1810/269024.

MLA Handbook (7th Edition):

Reid, Jolene Patricia. “Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance.” 2017. Web. 19 Feb 2020.

Vancouver:

Reid JP. Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance. [Internet] [Doctoral dissertation]. University of Cambridge; 2017. [cited 2020 Feb 19]. Available from: https://www.repository.cam.ac.uk/handle/1810/269024.

Council of Science Editors:

Reid JP. Development and Application of Computational Methods for the Prediction of Chiral Phosphoric Acid Catalyst Performance. [Doctoral Dissertation]. University of Cambridge; 2017. Available from: https://www.repository.cam.ac.uk/handle/1810/269024

4. Scafuri, Nicola. Ligand electronic influence in Pd-catalysed C-C coupling processes. : Effets électroniques des ligands dans les processus de couplage C-C catalysés au palladium.

Degree: Docteur es, Chimie Théorique, 2016, Montpellier, Ecole nationale supérieure de chimie

L'objectif principal de cette thèse est de parvenir, au moyen des méthodes de la chimie computationelle, à une meilleure compréhension des processus de couplages catalysés… (more)

Subjects/Keywords: Chimie theorique; Catalyse; Calculs dft; Theoretical chemistry; Catalysis; DFT calculations; 540

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APA (6th Edition):

Scafuri, N. (2016). Ligand electronic influence in Pd-catalysed C-C coupling processes. : Effets électroniques des ligands dans les processus de couplage C-C catalysés au palladium. (Doctoral Dissertation). Montpellier, Ecole nationale supérieure de chimie. Retrieved from http://www.theses.fr/2016ENCM0012

Chicago Manual of Style (16th Edition):

Scafuri, Nicola. “Ligand electronic influence in Pd-catalysed C-C coupling processes. : Effets électroniques des ligands dans les processus de couplage C-C catalysés au palladium.” 2016. Doctoral Dissertation, Montpellier, Ecole nationale supérieure de chimie. Accessed February 19, 2020. http://www.theses.fr/2016ENCM0012.

MLA Handbook (7th Edition):

Scafuri, Nicola. “Ligand electronic influence in Pd-catalysed C-C coupling processes. : Effets électroniques des ligands dans les processus de couplage C-C catalysés au palladium.” 2016. Web. 19 Feb 2020.

Vancouver:

Scafuri N. Ligand electronic influence in Pd-catalysed C-C coupling processes. : Effets électroniques des ligands dans les processus de couplage C-C catalysés au palladium. [Internet] [Doctoral dissertation]. Montpellier, Ecole nationale supérieure de chimie; 2016. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2016ENCM0012.

Council of Science Editors:

Scafuri N. Ligand electronic influence in Pd-catalysed C-C coupling processes. : Effets électroniques des ligands dans les processus de couplage C-C catalysés au palladium. [Doctoral Dissertation]. Montpellier, Ecole nationale supérieure de chimie; 2016. Available from: http://www.theses.fr/2016ENCM0012


Universitat Rovira i Virgili

5. Abella Guzman, Laura. Computations on Fullerenes: Characterization, Reactivity and Growth.

Degree: Departament de Química Física i Inorgànica, 2017, Universitat Rovira i Virgili

 The Thesis titled ‘Computations on Fullerenes: Characterization, Reactivity and Growth’ is mainly focused on the formation mechanisms and characterization of fullerenes previously detected in experiments.… (more)

Subjects/Keywords: ful·lerens; clusterful·lerens; càlculs DFT; fullerenos; clusterfullerenos; cálculos DFT; fullerenes; clusterfullerenes; DFT calculations; Ciències; 54; 544

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APA (6th Edition):

Abella Guzman, L. (2017). Computations on Fullerenes: Characterization, Reactivity and Growth. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/460692

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):

Abella Guzman, Laura. “Computations on Fullerenes: Characterization, Reactivity and Growth.” 2017. Thesis, Universitat Rovira i Virgili. Accessed February 19, 2020. http://hdl.handle.net/10803/460692.

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

MLA Handbook (7th Edition):

Abella Guzman, Laura. “Computations on Fullerenes: Characterization, Reactivity and Growth.” 2017. Web. 19 Feb 2020.

Vancouver:

Abella Guzman L. Computations on Fullerenes: Characterization, Reactivity and Growth. [Internet] [Thesis]. Universitat Rovira i Virgili; 2017. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10803/460692.

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

Council of Science Editors:

Abella Guzman L. Computations on Fullerenes: Characterization, Reactivity and Growth. [Thesis]. Universitat Rovira i Virgili; 2017. Available from: http://hdl.handle.net/10803/460692

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

6. Lima, Francisco das Chagas Alves. Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas.

Degree: PhD, Físico-Química, 2008, University of São Paulo

Um estudo teórico detalhado das estruturas e energias do ligante 1, 7, 11, 17-tetraoxa-2, 6, 12, 16-trazaocicloocsano ([20]aneN4O4) coordenado com íons metálicos de transição Fe2+,… (more)

Subjects/Keywords: binding energy; cálculos DFT; DFT calculations; energia de ligação; oxa-azamacrocycle; oxa-azomacrociclo

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APA (6th Edition):

Lima, F. d. C. A. (2008). Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/75/75131/tde-23062008-155103/ ;

Chicago Manual of Style (16th Edition):

Lima, Francisco das Chagas Alves. “Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas.” 2008. Doctoral Dissertation, University of São Paulo. Accessed February 19, 2020. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-23062008-155103/ ;.

MLA Handbook (7th Edition):

Lima, Francisco das Chagas Alves. “Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas.” 2008. Web. 19 Feb 2020.

Vancouver:

Lima FdCA. Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas. [Internet] [Doctoral dissertation]. University of São Paulo; 2008. [cited 2020 Feb 19]. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-23062008-155103/ ;.

Council of Science Editors:

Lima FdCA. Estudo teórico de propriedades químicas de sistemas hetero-macrocíclos que complexam metais de transição divalentes da primeira e segunda filas. [Doctoral Dissertation]. University of São Paulo; 2008. Available from: http://www.teses.usp.br/teses/disponiveis/75/75131/tde-23062008-155103/ ;

7. Lafaye, Paul. Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium : Development of thermodynamic tools for the prediction of metallurgical state of zirconium-based alloys.

Degree: Docteur es, Sciences des Matériaux, 2017, Université Paris-Est

Les alliages de zirconium sont utilisés comme matériaux de gainage des combustibles nucléaires dans les réacteurs à eau pressurisée. Ces gaines sont utilisées dans un… (more)

Subjects/Keywords: Zirconium; Energie nucléaire; Calculs DFT; Calphad; Zirconium; Nuclear Energy; DFT calculations; Calphad

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APA (6th Edition):

Lafaye, P. (2017). Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium : Development of thermodynamic tools for the prediction of metallurgical state of zirconium-based alloys. (Doctoral Dissertation). Université Paris-Est. Retrieved from http://www.theses.fr/2017PESC1125

Chicago Manual of Style (16th Edition):

Lafaye, Paul. “Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium : Development of thermodynamic tools for the prediction of metallurgical state of zirconium-based alloys.” 2017. Doctoral Dissertation, Université Paris-Est. Accessed February 19, 2020. http://www.theses.fr/2017PESC1125.

MLA Handbook (7th Edition):

Lafaye, Paul. “Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium : Development of thermodynamic tools for the prediction of metallurgical state of zirconium-based alloys.” 2017. Web. 19 Feb 2020.

Vancouver:

Lafaye P. Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium : Development of thermodynamic tools for the prediction of metallurgical state of zirconium-based alloys. [Internet] [Doctoral dissertation]. Université Paris-Est; 2017. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2017PESC1125.

Council of Science Editors:

Lafaye P. Développement d’outils de modélisation thermodynamique pour la prédiction de l’état métallurgique d’alliages à base zirconium : Development of thermodynamic tools for the prediction of metallurgical state of zirconium-based alloys. [Doctoral Dissertation]. Université Paris-Est; 2017. Available from: http://www.theses.fr/2017PESC1125

8. Andreu, Nathalie. Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique : Surface reactivity of lamellar oxides, positive electrode materials in lithium batteries – experimental and theoretical ways.

Degree: Docteur es, Chimie physique, 2012, Pau

L'objectif de ce travail est de contribuer, par le biais d'approches expérimentales (XPS/chimisorption de sondes gazeuses) et théoriques (approches type DFT), à une meilleure compréhension… (more)

Subjects/Keywords: Calculs DFT; XPS; Adsorption de sondes gazeuses; DFT calculations; XPS; Gaseous probes adsorption

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APA (6th Edition):

Andreu, N. (2012). Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique : Surface reactivity of lamellar oxides, positive electrode materials in lithium batteries – experimental and theoretical ways. (Doctoral Dissertation). Pau. Retrieved from http://www.theses.fr/2012PAUU3044

Chicago Manual of Style (16th Edition):

Andreu, Nathalie. “Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique : Surface reactivity of lamellar oxides, positive electrode materials in lithium batteries – experimental and theoretical ways.” 2012. Doctoral Dissertation, Pau. Accessed February 19, 2020. http://www.theses.fr/2012PAUU3044.

MLA Handbook (7th Edition):

Andreu, Nathalie. “Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique : Surface reactivity of lamellar oxides, positive electrode materials in lithium batteries – experimental and theoretical ways.” 2012. Web. 19 Feb 2020.

Vancouver:

Andreu N. Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique : Surface reactivity of lamellar oxides, positive electrode materials in lithium batteries – experimental and theoretical ways. [Internet] [Doctoral dissertation]. Pau; 2012. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2012PAUU3044.

Council of Science Editors:

Andreu N. Réactivité de surface d’oxydes lamellaires, matériaux d’électrode positive dans des accumulateurs au lithium – approches expérimentale et théorique : Surface reactivity of lamellar oxides, positive electrode materials in lithium batteries – experimental and theoretical ways. [Doctoral Dissertation]. Pau; 2012. Available from: http://www.theses.fr/2012PAUU3044

9. Koliogiorgos, Athanasios. Υπολογιστικές προσομοιώσεις από πρώτες αρχές της ηλεκτρονικής δομής συνήθων και υβριδικών αλογονούχων περοβσκιτικών υλικών.

Degree: 2019, University of Patras; Πανεπιστήμιο Πατρών

 Halide perovskites constitute a group of materials that have come under the spotlight in the search for novel photovoltaics and optoelectronic materials, thanks to their… (more)

Subjects/Keywords: Ab initio υπολογισμοί; Υπολογισμοί DFT; Περοβσκίτες; Ηλεκτρονική δομή; DFT; Ab initio calculations; Perovskites; Electronic structure

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APA (6th Edition):

Koliogiorgos, A. (2019). Υπολογιστικές προσομοιώσεις από πρώτες αρχές της ηλεκτρονικής δομής συνήθων και υβριδικών αλογονούχων περοβσκιτικών υλικών. (Thesis). University of Patras; Πανεπιστήμιο Πατρών. Retrieved from http://hdl.handle.net/10442/hedi/45308

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):

Koliogiorgos, Athanasios. “Υπολογιστικές προσομοιώσεις από πρώτες αρχές της ηλεκτρονικής δομής συνήθων και υβριδικών αλογονούχων περοβσκιτικών υλικών.” 2019. Thesis, University of Patras; Πανεπιστήμιο Πατρών. Accessed February 19, 2020. http://hdl.handle.net/10442/hedi/45308.

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

MLA Handbook (7th Edition):

Koliogiorgos, Athanasios. “Υπολογιστικές προσομοιώσεις από πρώτες αρχές της ηλεκτρονικής δομής συνήθων και υβριδικών αλογονούχων περοβσκιτικών υλικών.” 2019. Web. 19 Feb 2020.

Vancouver:

Koliogiorgos A. Υπολογιστικές προσομοιώσεις από πρώτες αρχές της ηλεκτρονικής δομής συνήθων και υβριδικών αλογονούχων περοβσκιτικών υλικών. [Internet] [Thesis]. University of Patras; Πανεπιστήμιο Πατρών; 2019. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10442/hedi/45308.

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

Council of Science Editors:

Koliogiorgos A. Υπολογιστικές προσομοιώσεις από πρώτες αρχές της ηλεκτρονικής δομής συνήθων και υβριδικών αλογονούχων περοβσκιτικών υλικών. [Thesis]. University of Patras; Πανεπιστήμιο Πατρών; 2019. Available from: http://hdl.handle.net/10442/hedi/45308

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


Universitat Rovira i Virgili

10. Fernández Alvarez, Víctor Miguel. A computational approach to the mechanism of light-driven reactions in solution.

Degree: Departament de Química Física i Inorgànica, 2017, Universitat Rovira i Virgili

 This doctoral thesis describes the application of a combination of Density Functional Theory (DFT) methods and kinetic models to elucidate the mechanism of light-driven synthesis… (more)

Subjects/Keywords: Càlculs DFT; Mecanismes de reacció; Fotocatàlisi; Cálculos DFT; Mecanismos de reacción; Fotocatálisis; DFT calculations; Reaction mechanism; Photocatalysis; Ciències; 544; 546; 547

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APA (6th Edition):

Fernández Alvarez, V. M. (2017). A computational approach to the mechanism of light-driven reactions in solution. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/402464

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):

Fernández Alvarez, Víctor Miguel. “A computational approach to the mechanism of light-driven reactions in solution.” 2017. Thesis, Universitat Rovira i Virgili. Accessed February 19, 2020. http://hdl.handle.net/10803/402464.

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

MLA Handbook (7th Edition):

Fernández Alvarez, Víctor Miguel. “A computational approach to the mechanism of light-driven reactions in solution.” 2017. Web. 19 Feb 2020.

Vancouver:

Fernández Alvarez VM. A computational approach to the mechanism of light-driven reactions in solution. [Internet] [Thesis]. Universitat Rovira i Virgili; 2017. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10803/402464.

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

Council of Science Editors:

Fernández Alvarez VM. A computational approach to the mechanism of light-driven reactions in solution. [Thesis]. Universitat Rovira i Virgili; 2017. Available from: http://hdl.handle.net/10803/402464

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


University of Alberta

11. Dezhahang, Zahra. Conformational Analysis and Absolute Configuration Determination of Some Organic and Coordination Chemistry Compounds Using Chiroptical Spectroscopy and DFT calculations.

Degree: PhD, Department of Chemistry, 2015, University of Alberta

 My PhD thesis projects revolve around three main parts, namely synthesis, conformational analysis, and absolute configuration determination of a number of chiral Schiff base ligands… (more)

Subjects/Keywords: Conformational Analysis; DFT calculations; Chiroptical Spectroscopy; Absolute Configuration

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APA (6th Edition):

Dezhahang, Z. (2015). Conformational Analysis and Absolute Configuration Determination of Some Organic and Coordination Chemistry Compounds Using Chiroptical Spectroscopy and DFT calculations. (Doctoral Dissertation). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/cpg15bf00d

Chicago Manual of Style (16th Edition):

Dezhahang, Zahra. “Conformational Analysis and Absolute Configuration Determination of Some Organic and Coordination Chemistry Compounds Using Chiroptical Spectroscopy and DFT calculations.” 2015. Doctoral Dissertation, University of Alberta. Accessed February 19, 2020. https://era.library.ualberta.ca/files/cpg15bf00d.

MLA Handbook (7th Edition):

Dezhahang, Zahra. “Conformational Analysis and Absolute Configuration Determination of Some Organic and Coordination Chemistry Compounds Using Chiroptical Spectroscopy and DFT calculations.” 2015. Web. 19 Feb 2020.

Vancouver:

Dezhahang Z. Conformational Analysis and Absolute Configuration Determination of Some Organic and Coordination Chemistry Compounds Using Chiroptical Spectroscopy and DFT calculations. [Internet] [Doctoral dissertation]. University of Alberta; 2015. [cited 2020 Feb 19]. Available from: https://era.library.ualberta.ca/files/cpg15bf00d.

Council of Science Editors:

Dezhahang Z. Conformational Analysis and Absolute Configuration Determination of Some Organic and Coordination Chemistry Compounds Using Chiroptical Spectroscopy and DFT calculations. [Doctoral Dissertation]. University of Alberta; 2015. Available from: https://era.library.ualberta.ca/files/cpg15bf00d


University of Edinburgh

12. Wazzan, Nuha. Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations.

Degree: 2009, University of Edinburgh

 NMR spectroscopy with in situ laser irradiation has been used to investigate the photo- and thermal isomerisation of eight azobenzene derivatives; diphenyldiazene (azobenzene), p-phenylazoaniline (p-aminoazobenzene),… (more)

Subjects/Keywords: 543.5; cis-trans isomerisation; azobenzenes; NMR spectroscopy; DFT calculations

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APA (6th Edition):

Wazzan, N. (2009). Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations. (Doctoral Dissertation). University of Edinburgh. Retrieved from http://hdl.handle.net/1842/4115

Chicago Manual of Style (16th Edition):

Wazzan, Nuha. “Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations.” 2009. Doctoral Dissertation, University of Edinburgh. Accessed February 19, 2020. http://hdl.handle.net/1842/4115.

MLA Handbook (7th Edition):

Wazzan, Nuha. “Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations.” 2009. Web. 19 Feb 2020.

Vancouver:

Wazzan N. Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations. [Internet] [Doctoral dissertation]. University of Edinburgh; 2009. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/1842/4115.

Council of Science Editors:

Wazzan N. Cis-trans isomerisation of azobenzenes studied by NMR spectroscopy with in situ laser irradiation and DFT calculations. [Doctoral Dissertation]. University of Edinburgh; 2009. Available from: http://hdl.handle.net/1842/4115


Ohio University

13. Singh, Deepika. Analysis of Urea Electrolysis for Generation of Hydrogen.

Degree: MS, Chemical Engineering (Engineering and Technology), 2009, Ohio University

 The oxidation of urea was studied as a means of remediating urine-rich waste water to produce hydrogen and simultaneously denitrificating the waste water. The proposed… (more)

Subjects/Keywords: Chemical Engineering; Urea Electrolysis; Catalysis; NiOOH electrode; DFT Calculations

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APA (6th Edition):

Singh, D. (2009). Analysis of Urea Electrolysis for Generation of Hydrogen. (Masters Thesis). Ohio University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1258349080

Chicago Manual of Style (16th Edition):

Singh, Deepika. “Analysis of Urea Electrolysis for Generation of Hydrogen.” 2009. Masters Thesis, Ohio University. Accessed February 19, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1258349080.

MLA Handbook (7th Edition):

Singh, Deepika. “Analysis of Urea Electrolysis for Generation of Hydrogen.” 2009. Web. 19 Feb 2020.

Vancouver:

Singh D. Analysis of Urea Electrolysis for Generation of Hydrogen. [Internet] [Masters thesis]. Ohio University; 2009. [cited 2020 Feb 19]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1258349080.

Council of Science Editors:

Singh D. Analysis of Urea Electrolysis for Generation of Hydrogen. [Masters Thesis]. Ohio University; 2009. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1258349080

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

Degree: 2017, University of Manchester

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

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

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APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Beal, Nathan. “Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins.” 2017. Doctoral Dissertation, University of Manchester. Accessed February 19, 2020. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:310922.

MLA Handbook (7th Edition):

Beal, Nathan. “Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins.” 2017. Web. 19 Feb 2020.

Vancouver:

Beal N. Broken Symmetry Density Functional Theory Studies of Multinuclear Manganese Metalloproteins. [Internet] [Doctoral dissertation]. University of Manchester; 2017. [cited 2020 Feb 19]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:310922.

Council of Science Editors:

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


Universitat Rovira i Virgili

15. Campanera Alsina, Josep Maria. Theoretical characterisation of metallofullerenes.

Degree: Departament de Química Física i Inorgànica, 2005, Universitat Rovira i Virgili

 INFORME FINAL "Alguns importants descobriments de la ciència són accidentals. Això fou, certament, el cas del ful·lerè C60. Quan ara fa quatre anys, l'any 2000,… (more)

Subjects/Keywords: DFT calculations; metallofullerenes; ful·lerens; 544

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APA (6th Edition):

Campanera Alsina, J. M. (2005). Theoretical characterisation of metallofullerenes. (Thesis). Universitat Rovira i Virgili. Retrieved from http://hdl.handle.net/10803/9071

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):

Campanera Alsina, Josep Maria. “Theoretical characterisation of metallofullerenes.” 2005. Thesis, Universitat Rovira i Virgili. Accessed February 19, 2020. http://hdl.handle.net/10803/9071.

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

MLA Handbook (7th Edition):

Campanera Alsina, Josep Maria. “Theoretical characterisation of metallofullerenes.” 2005. Web. 19 Feb 2020.

Vancouver:

Campanera Alsina JM. Theoretical characterisation of metallofullerenes. [Internet] [Thesis]. Universitat Rovira i Virgili; 2005. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10803/9071.

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

Council of Science Editors:

Campanera Alsina JM. Theoretical characterisation of metallofullerenes. [Thesis]. Universitat Rovira i Virgili; 2005. Available from: http://hdl.handle.net/10803/9071

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

16. García Melchor, Maximiliano. Theoretical Study on Pd-catalyzed Cross-Coupling Reactions.

Degree: Departament de Química, 2012, Universitat Autònoma de Barcelona

 Since its discovery, nearly three decades ago, the Pd-catalyzed cross-coupling reactions have become one of the most powerful transformations in organometallic chemistry. In fact, three… (more)

Subjects/Keywords: Palladium; cross-couplings; DFT calculations; Ciències Experimentals; 544

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APA (6th Edition):

García Melchor, M. (2012). Theoretical Study on Pd-catalyzed Cross-Coupling Reactions. (Thesis). Universitat Autònoma de Barcelona. Retrieved from http://hdl.handle.net/10803/96827

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):

García Melchor, Maximiliano. “Theoretical Study on Pd-catalyzed Cross-Coupling Reactions.” 2012. Thesis, Universitat Autònoma de Barcelona. Accessed February 19, 2020. http://hdl.handle.net/10803/96827.

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

MLA Handbook (7th Edition):

García Melchor, Maximiliano. “Theoretical Study on Pd-catalyzed Cross-Coupling Reactions.” 2012. Web. 19 Feb 2020.

Vancouver:

García Melchor M. Theoretical Study on Pd-catalyzed Cross-Coupling Reactions. [Internet] [Thesis]. Universitat Autònoma de Barcelona; 2012. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10803/96827.

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

Council of Science Editors:

García Melchor M. Theoretical Study on Pd-catalyzed Cross-Coupling Reactions. [Thesis]. Universitat Autònoma de Barcelona; 2012. Available from: http://hdl.handle.net/10803/96827

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


University of Guelph

17. Marc, Baumeister. Donor stabilized germylenes and their transition metal complexes: structure, bonding, and thermochemistry .

Degree: 2012, University of Guelph

 This thesis investigates the stabilization of divalent germanium using substituted diethanol amine ligands. Germylenes of type RN(CH2CH2OH)2Ge were obtained from N-heterocyclic germylenes and N-alkyl diethanol… (more)

Subjects/Keywords: germylene; diethanol amine; dative bond; thermochemistry; dft calculations; nickel carbonyl

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APA (6th Edition):

Marc, B. (2012). Donor stabilized germylenes and their transition metal complexes: structure, bonding, and thermochemistry . (Thesis). University of Guelph. Retrieved from https://atrium.lib.uoguelph.ca/xmlui/handle/10214/3253

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):

Marc, Baumeister. “Donor stabilized germylenes and their transition metal complexes: structure, bonding, and thermochemistry .” 2012. Thesis, University of Guelph. Accessed February 19, 2020. https://atrium.lib.uoguelph.ca/xmlui/handle/10214/3253.

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

MLA Handbook (7th Edition):

Marc, Baumeister. “Donor stabilized germylenes and their transition metal complexes: structure, bonding, and thermochemistry .” 2012. Web. 19 Feb 2020.

Vancouver:

Marc B. Donor stabilized germylenes and their transition metal complexes: structure, bonding, and thermochemistry . [Internet] [Thesis]. University of Guelph; 2012. [cited 2020 Feb 19]. Available from: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/3253.

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

Council of Science Editors:

Marc B. Donor stabilized germylenes and their transition metal complexes: structure, bonding, and thermochemistry . [Thesis]. University of Guelph; 2012. Available from: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/3253

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


Virginia Commonwealth University

18. Behera, Swayamprabha. CLUSTERS BRIDGING DISCIPLINES.

Degree: PhD, Physics and Applied Physics, 2014, Virginia Commonwealth University

  Clusters constitute an intermediate state of matter between molecules and solids whose properties are size dependent and can be tailored. In recent years, cluster… (more)

Subjects/Keywords: Cluster; Superatom; Superhalogens; Superalkalis; DFT calculations; Electron affinity

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APA (6th Edition):

Behera, S. (2014). CLUSTERS BRIDGING DISCIPLINES. (Doctoral Dissertation). Virginia Commonwealth University. Retrieved from https://doi.org/10.25772/RA4N-1272 ; https://scholarscompass.vcu.edu/etd/3571

Chicago Manual of Style (16th Edition):

Behera, Swayamprabha. “CLUSTERS BRIDGING DISCIPLINES.” 2014. Doctoral Dissertation, Virginia Commonwealth University. Accessed February 19, 2020. https://doi.org/10.25772/RA4N-1272 ; https://scholarscompass.vcu.edu/etd/3571.

MLA Handbook (7th Edition):

Behera, Swayamprabha. “CLUSTERS BRIDGING DISCIPLINES.” 2014. Web. 19 Feb 2020.

Vancouver:

Behera S. CLUSTERS BRIDGING DISCIPLINES. [Internet] [Doctoral dissertation]. Virginia Commonwealth University; 2014. [cited 2020 Feb 19]. Available from: https://doi.org/10.25772/RA4N-1272 ; https://scholarscompass.vcu.edu/etd/3571.

Council of Science Editors:

Behera S. CLUSTERS BRIDGING DISCIPLINES. [Doctoral Dissertation]. Virginia Commonwealth University; 2014. Available from: https://doi.org/10.25772/RA4N-1272 ; https://scholarscompass.vcu.edu/etd/3571

19. Szücs, Rózsa. Phosphorus modified PAHs : tunable π-systems for optoelectronic applications : Polycycles aromatiques organophosphorés pour les applications opto-électroniques.

Degree: Docteur es, Chimie, 2017, Rennes 1; Budapesti Műszaki és Gazdaságtudományi Egyetem (Budapest)

Les Hydrocarbures Polycycliques Aromatiques (abréviés PAHs en anglais) sont des synthons importants du point de vue expérimental et théorique en raison de leurs potentielles applications… (more)

Subjects/Keywords: Phospholes; Hétérocycles; Systèmes π étendus; Aromaticité; Calculs DFT; Phospholes; Heterocycles; Extended π-Systems; Aromaticity; DFT calculations

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APA (6th Edition):

Szücs, R. (2017). Phosphorus modified PAHs : tunable π-systems for optoelectronic applications : Polycycles aromatiques organophosphorés pour les applications opto-électroniques. (Doctoral Dissertation). Rennes 1; Budapesti Műszaki és Gazdaságtudományi Egyetem (Budapest). Retrieved from http://www.theses.fr/2017REN1S022

Chicago Manual of Style (16th Edition):

Szücs, Rózsa. “Phosphorus modified PAHs : tunable π-systems for optoelectronic applications : Polycycles aromatiques organophosphorés pour les applications opto-électroniques.” 2017. Doctoral Dissertation, Rennes 1; Budapesti Műszaki és Gazdaságtudományi Egyetem (Budapest). Accessed February 19, 2020. http://www.theses.fr/2017REN1S022.

MLA Handbook (7th Edition):

Szücs, Rózsa. “Phosphorus modified PAHs : tunable π-systems for optoelectronic applications : Polycycles aromatiques organophosphorés pour les applications opto-électroniques.” 2017. Web. 19 Feb 2020.

Vancouver:

Szücs R. Phosphorus modified PAHs : tunable π-systems for optoelectronic applications : Polycycles aromatiques organophosphorés pour les applications opto-électroniques. [Internet] [Doctoral dissertation]. Rennes 1; Budapesti Műszaki és Gazdaságtudományi Egyetem (Budapest); 2017. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2017REN1S022.

Council of Science Editors:

Szücs R. Phosphorus modified PAHs : tunable π-systems for optoelectronic applications : Polycycles aromatiques organophosphorés pour les applications opto-électroniques. [Doctoral Dissertation]. Rennes 1; Budapesti Műszaki és Gazdaságtudományi Egyetem (Budapest); 2017. Available from: http://www.theses.fr/2017REN1S022

20. Rezazgui, Olivier. Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales.

Degree: Docteur es, Chimie appliquée, 2015, Limoges

Au cours de la dernière décennie, l’usage intensif des herbicides en agriculture a provoqué plusieurs crises sanitaires et environnementales. La recherche de nouveaux herbicides bio-inspirés… (more)

Subjects/Keywords: Porphyrine; Herbicide; Dyade; Propriétés photo-physiques; Calculs de (TD)-DFT; Porphyrin; Herbicide; Dyad; Photophysical properties; (TD)-DFT calculations; 572

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APA (6th Edition):

Rezazgui, O. (2015). Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales. (Doctoral Dissertation). Limoges. Retrieved from http://www.theses.fr/2015LIMO0132

Chicago Manual of Style (16th Edition):

Rezazgui, Olivier. “Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales.” 2015. Doctoral Dissertation, Limoges. Accessed February 19, 2020. http://www.theses.fr/2015LIMO0132.

MLA Handbook (7th Edition):

Rezazgui, Olivier. “Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales.” 2015. Web. 19 Feb 2020.

Vancouver:

Rezazgui O. Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales. [Internet] [Doctoral dissertation]. Limoges; 2015. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2015LIMO0132.

Council of Science Editors:

Rezazgui O. Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble : Vers un photo-herbicide marqué ou hydrosoluble bio-inspiré : Synthèse et études de porphyrine en solution et dans les cellules végétales. [Doctoral Dissertation]. Limoges; 2015. Available from: http://www.theses.fr/2015LIMO0132

21. Poor Kalhor, Mahboubeh. Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 : DFT Study of the mechanism of dimethyl carbonate formation from CO2 and CH3OH with Me2Sn(OMe)2.

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

Le dioxyde de carbone occupe une place particulière dans l'amplification anthropogénique de l'effet de serre. En particulier, son utilisation dans la synthèse de carbonates organiques… (more)

Subjects/Keywords: Calculs DFT; Dioxyde de carbone; Carbonate du diméthyle; Complexe d’étain; DFT calculations; Carbon dioxide; Dimethyl carbonate; Tin complex; 546.6812

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APA (6th Edition):

Poor Kalhor, M. (2009). Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 : DFT Study of the mechanism of dimethyl carbonate formation from CO2 and CH3OH with Me2Sn(OMe)2. (Doctoral Dissertation). Université Claude Bernard – Lyon I. Retrieved from http://www.theses.fr/2009LYO10325

Chicago Manual of Style (16th Edition):

Poor Kalhor, Mahboubeh. “Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 : DFT Study of the mechanism of dimethyl carbonate formation from CO2 and CH3OH with Me2Sn(OMe)2.” 2009. Doctoral Dissertation, Université Claude Bernard – Lyon I. Accessed February 19, 2020. http://www.theses.fr/2009LYO10325.

MLA Handbook (7th Edition):

Poor Kalhor, Mahboubeh. “Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 : DFT Study of the mechanism of dimethyl carbonate formation from CO2 and CH3OH with Me2Sn(OMe)2.” 2009. Web. 19 Feb 2020.

Vancouver:

Poor Kalhor M. Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 : DFT Study of the mechanism of dimethyl carbonate formation from CO2 and CH3OH with Me2Sn(OMe)2. [Internet] [Doctoral dissertation]. Université Claude Bernard – Lyon I; 2009. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2009LYO10325.

Council of Science Editors:

Poor Kalhor M. Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 : DFT Study of the mechanism of dimethyl carbonate formation from CO2 and CH3OH with Me2Sn(OMe)2. [Doctoral Dissertation]. Université Claude Bernard – Lyon I; 2009. Available from: http://www.theses.fr/2009LYO10325


Université Paris-Sud – Paris XI

22. Doungmene, Floriant. Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement : New polyoxometalate based molecules and materials for applications in energy and environment matters.

Degree: Docteur es, Chimie, 2014, Université Paris-Sud – Paris XI

Le présent travail de thèse porte sur la synthèse et la caractérisation de nouvelles molécules et matériaux à base de polyoxométallates (POMs) pour des applications… (more)

Subjects/Keywords: Polyoxométallates; Matériaux; Energie; Environnement; Calculs DFT; Électro-catalyse; Polyoxometalates; Materials; Energy; Environment; DFT calculations; Electro-catalysis

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APA (6th Edition):

Doungmene, F. (2014). Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement : New polyoxometalate based molecules and materials for applications in energy and environment matters. (Doctoral Dissertation). Université Paris-Sud – Paris XI. Retrieved from http://www.theses.fr/2014PA112173

Chicago Manual of Style (16th Edition):

Doungmene, Floriant. “Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement : New polyoxometalate based molecules and materials for applications in energy and environment matters.” 2014. Doctoral Dissertation, Université Paris-Sud – Paris XI. Accessed February 19, 2020. http://www.theses.fr/2014PA112173.

MLA Handbook (7th Edition):

Doungmene, Floriant. “Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement : New polyoxometalate based molecules and materials for applications in energy and environment matters.” 2014. Web. 19 Feb 2020.

Vancouver:

Doungmene F. Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement : New polyoxometalate based molecules and materials for applications in energy and environment matters. [Internet] [Doctoral dissertation]. Université Paris-Sud – Paris XI; 2014. [cited 2020 Feb 19]. Available from: http://www.theses.fr/2014PA112173.

Council of Science Editors:

Doungmene F. Molécules et matériaux à base de polyoxométallates pour l’énergie et l’environnement : New polyoxometalate based molecules and materials for applications in energy and environment matters. [Doctoral Dissertation]. Université Paris-Sud – Paris XI; 2014. Available from: http://www.theses.fr/2014PA112173

23. Vogiatzi, Anna. Σύνθεση, μελέτη και χαρακτηρισμός νέων φθαλοκυανικών συμπλόκων των στοιχείων μετάπτωσης.

Degree: 2019, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ)

In this thesis, nine new tetrasubstituted metallophthalocyanines (MPc) bearing sulfur rich substituents on peripheral positions were synthesized and fully characterized. The new MPc compounds contain… (more)

Subjects/Keywords: Κοβάλτιο; Νικέλιο; Χαλκός; Φθαλοκυανίνες; Θεωρητικοί υπολογισμοί (DFT); Σύνθεση με χρήση μικροκυμάτων; Cobalt; Nickel; Copper; Phthalocyanines; DFT calculations; Microwave synthesis

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APA (6th Edition):

Vogiatzi, A. (2019). Σύνθεση, μελέτη και χαρακτηρισμός νέων φθαλοκυανικών συμπλόκων των στοιχείων μετάπτωσης. (Thesis). National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Retrieved from http://hdl.handle.net/10442/hedi/46175

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):

Vogiatzi, Anna. “Σύνθεση, μελέτη και χαρακτηρισμός νέων φθαλοκυανικών συμπλόκων των στοιχείων μετάπτωσης.” 2019. Thesis, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Accessed February 19, 2020. http://hdl.handle.net/10442/hedi/46175.

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

MLA Handbook (7th Edition):

Vogiatzi, Anna. “Σύνθεση, μελέτη και χαρακτηρισμός νέων φθαλοκυανικών συμπλόκων των στοιχείων μετάπτωσης.” 2019. Web. 19 Feb 2020.

Vancouver:

Vogiatzi A. Σύνθεση, μελέτη και χαρακτηρισμός νέων φθαλοκυανικών συμπλόκων των στοιχείων μετάπτωσης. [Internet] [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2019. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10442/hedi/46175.

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

Council of Science Editors:

Vogiatzi A. Σύνθεση, μελέτη και χαρακτηρισμός νέων φθαλοκυανικών συμπλόκων των στοιχείων μετάπτωσης. [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2019. Available from: http://hdl.handle.net/10442/hedi/46175

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


Texas A&M University

24. Junkaew, Anchalee. Mg-Based Nano-layered Thin Films for Hydrogen Storage.

Degree: 2013, Texas A&M University

 Magnesium (Mg) based materials are now some of the most promising materials for hydrogen storage due to their light weight and high hydrogen capacity. Their… (more)

Subjects/Keywords: Mg/Nb multilayers; hydrogen storage; pseudomorphic growth; metastable orthorhombic magnesium hydrides; DFT calculations

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

APA (6th Edition):

Junkaew, A. (2013). Mg-Based Nano-layered Thin Films for Hydrogen Storage. (Thesis). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/151777

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):

Junkaew, Anchalee. “Mg-Based Nano-layered Thin Films for Hydrogen Storage.” 2013. Thesis, Texas A&M University. Accessed February 19, 2020. http://hdl.handle.net/1969.1/151777.

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

MLA Handbook (7th Edition):

Junkaew, Anchalee. “Mg-Based Nano-layered Thin Films for Hydrogen Storage.” 2013. Web. 19 Feb 2020.

Vancouver:

Junkaew A. Mg-Based Nano-layered Thin Films for Hydrogen Storage. [Internet] [Thesis]. Texas A&M University; 2013. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/1969.1/151777.

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

Council of Science Editors:

Junkaew A. Mg-Based Nano-layered Thin Films for Hydrogen Storage. [Thesis]. Texas A&M University; 2013. Available from: http://hdl.handle.net/1969.1/151777

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


Bowling Green State University

25. Rajapakse, Garusinghe Nepali. Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies.

Degree: PhD, Photochemical Sciences, 2008, Bowling Green State University

  Porphyrins are the most widely studied tetrapyrrole-macrocycles because of their diverse structures with unique properties and wide distribution in nature.Variations of the peripheral substituents… (more)

Subjects/Keywords: Chemistry; Tetrapyrroles; Metallo-tetraphenyltetrabenzoporphyrins (MTPTBPs); Femtosecond and Nanosecond Transient Absorption; DFT/TDDFT Calculations

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APA (6th Edition):

Rajapakse, G. N. (2008). Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies. (Doctoral Dissertation). Bowling Green State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075

Chicago Manual of Style (16th Edition):

Rajapakse, Garusinghe Nepali. “Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies.” 2008. Doctoral Dissertation, Bowling Green State University. Accessed February 19, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075.

MLA Handbook (7th Edition):

Rajapakse, Garusinghe Nepali. “Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies.” 2008. Web. 19 Feb 2020.

Vancouver:

Rajapakse GN. Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies. [Internet] [Doctoral dissertation]. Bowling Green State University; 2008. [cited 2020 Feb 19]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075.

Council of Science Editors:

Rajapakse GN. Photophysical Properties of Metallotetraphenyltetrabenzoporphyrins: Insights From Experimental and Theoretical Studies. [Doctoral Dissertation]. Bowling Green State University; 2008. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1213973075


McMaster University

26. Smiley, Danielle. Characterization of Cathode Materials for Alkali Ion Batteries by Solid-State Nuclear Magnetic Resonance Methods.

Degree: PhD, 2018, McMaster University

This thesis concerns the use of advanced solid-state NMR methods to investigate local structural features and ion dynamics in a series of paramagnetic cathode materials… (more)

Subjects/Keywords: Physical Chemistry; Lithium Ion Batteries; Nuclear Magnetic Resonance; DFT Calculations; Sodium Ion Batteries

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APA (6th Edition):

Smiley, D. (2018). Characterization of Cathode Materials for Alkali Ion Batteries by Solid-State Nuclear Magnetic Resonance Methods. (Doctoral Dissertation). McMaster University. Retrieved from http://hdl.handle.net/11375/23050

Chicago Manual of Style (16th Edition):

Smiley, Danielle. “Characterization of Cathode Materials for Alkali Ion Batteries by Solid-State Nuclear Magnetic Resonance Methods.” 2018. Doctoral Dissertation, McMaster University. Accessed February 19, 2020. http://hdl.handle.net/11375/23050.

MLA Handbook (7th Edition):

Smiley, Danielle. “Characterization of Cathode Materials for Alkali Ion Batteries by Solid-State Nuclear Magnetic Resonance Methods.” 2018. Web. 19 Feb 2020.

Vancouver:

Smiley D. Characterization of Cathode Materials for Alkali Ion Batteries by Solid-State Nuclear Magnetic Resonance Methods. [Internet] [Doctoral dissertation]. McMaster University; 2018. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/11375/23050.

Council of Science Editors:

Smiley D. Characterization of Cathode Materials for Alkali Ion Batteries by Solid-State Nuclear Magnetic Resonance Methods. [Doctoral Dissertation]. McMaster University; 2018. Available from: http://hdl.handle.net/11375/23050


University of Manchester

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

Degree: PhD, 2017, University of Manchester

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

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

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

APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Beal, Nathan James. “Broken symmetry density functional theory studies of multinuclear manganese metalloproteins.” 2017. Doctoral Dissertation, University of Manchester. Accessed February 19, 2020. https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.724668.

MLA Handbook (7th Edition):

Beal, Nathan James. “Broken symmetry density functional theory studies of multinuclear manganese metalloproteins.” 2017. Web. 19 Feb 2020.

Vancouver:

Beal NJ. Broken symmetry density functional theory studies of multinuclear manganese metalloproteins. [Internet] [Doctoral dissertation]. University of Manchester; 2017. [cited 2020 Feb 19]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.724668.

Council of Science Editors:

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


University of Illinois – Chicago

28. Li, Tuo. Photoelectric Emission Properties of Photocathode Materials.

Degree: 2016, University of Illinois – Chicago

 In a bid to further improve the performance of photocathodes, and to identify excellent photocathodes, much research has been undertaken to understand the emission properties… (more)

Subjects/Keywords: 1; DFT Calculations; 2; Photoemission; 3; Photocathodes; 4 Metals; 5; Alloys; 6; Semiconductors.

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

APA (6th Edition):

Li, T. (2016). Photoelectric Emission Properties of Photocathode Materials. (Thesis). University of Illinois – Chicago. Retrieved from http://hdl.handle.net/10027/20215

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, Tuo. “Photoelectric Emission Properties of Photocathode Materials.” 2016. Thesis, University of Illinois – Chicago. Accessed February 19, 2020. http://hdl.handle.net/10027/20215.

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

MLA Handbook (7th Edition):

Li, Tuo. “Photoelectric Emission Properties of Photocathode Materials.” 2016. Web. 19 Feb 2020.

Vancouver:

Li T. Photoelectric Emission Properties of Photocathode Materials. [Internet] [Thesis]. University of Illinois – Chicago; 2016. [cited 2020 Feb 19]. Available from: http://hdl.handle.net/10027/20215.

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

Council of Science Editors:

Li T. Photoelectric Emission Properties of Photocathode Materials. [Thesis]. University of Illinois – Chicago; 2016. Available from: http://hdl.handle.net/10027/20215

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


Univerzitet u Beogradu

29. Pantelić, Nebojša Đ., 1982-. Sinteza, karakterizacija i citotoksičnost kompleksa zlata (III) sa estrima R2edda-tipa.

Degree: Hemijski fakultet, 2016, Univerzitet u Beogradu

Hemija - Opšta i neorganska hemija / Chemistry - General and Inorganic Chemistry

U ovom radu opisane su sinteze, karakterizacija i antiproliferativna aktivnost kompleksa zlata(III)… (more)

Subjects/Keywords: gold(III) complexes; R2edda-type ligands; oxidoreductive properties; DFT calculations; antiproliferative activity; apoptosis; cell cycle

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APA (6th Edition):

Pantelić, Nebojša Đ., 1. (2016). Sinteza, karakterizacija i citotoksičnost kompleksa zlata (III) sa estrima R2edda-tipa. (Thesis). Univerzitet u Beogradu. Retrieved from https://fedorabg.bg.ac.rs/fedora/get/o:11455/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):

Pantelić, Nebojša Đ., 1982-. “Sinteza, karakterizacija i citotoksičnost kompleksa zlata (III) sa estrima R2edda-tipa.” 2016. Thesis, Univerzitet u Beogradu. Accessed February 19, 2020. https://fedorabg.bg.ac.rs/fedora/get/o:11455/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):

Pantelić, Nebojša Đ., 1982-. “Sinteza, karakterizacija i citotoksičnost kompleksa zlata (III) sa estrima R2edda-tipa.” 2016. Web. 19 Feb 2020.

Vancouver:

Pantelić, Nebojša Đ. 1. Sinteza, karakterizacija i citotoksičnost kompleksa zlata (III) sa estrima R2edda-tipa. [Internet] [Thesis]. Univerzitet u Beogradu; 2016. [cited 2020 Feb 19]. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:11455/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:

Pantelić, Nebojša Đ. 1. Sinteza, karakterizacija i citotoksičnost kompleksa zlata (III) sa estrima R2edda-tipa. [Thesis]. Univerzitet u Beogradu; 2016. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:11455/bdef:Content/get

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


Mississippi State University

30. Bandara, Nilantha. STUDIES ON HEXAHAPTO-DIBENZO[<i>a</i>,<i>e</i>]CYCLOOCTATETRAENE COMPLEXES OF CHROMIUMTRICARBONYL AND CATIONIC MANGANESETRICARBONYL.

Degree: PhD, Chemistry, 2011, Mississippi State University

  Mono- and dinuclear chromiumtricarbonyl and manganesetricarbonyl complexes of dibenzo[<i>a</i>,<i>e</i>]cyclooctatetraene (DBCOT) were synthesized and characterized. In the bis(chromiumtricarbonyl)DBCOT synthesis, the main product was the <i>syn</i>,<i>anti</i>… (more)

Subjects/Keywords: Dibenzocyclooctatetraene; Ring Inversion; Arenechromiumtricarbonyl; Dynamic NMR; Arenemanganesetricarbonyl; Theoretical Calculations; DFT; Crystal Structure; Organometallic Synthesis

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APA (6th Edition):

Bandara, N. (2011). STUDIES ON HEXAHAPTO-DIBENZO[<i>a</i>,<i>e</i>]CYCLOOCTATETRAENE COMPLEXES OF CHROMIUMTRICARBONYL AND CATIONIC MANGANESETRICARBONYL. (Doctoral Dissertation). Mississippi State University. Retrieved from http://sun.library.msstate.edu/ETD-db/theses/available/etd-11022011-114211/ ;

Chicago Manual of Style (16th Edition):

Bandara, Nilantha. “STUDIES ON HEXAHAPTO-DIBENZO[<i>a</i>,<i>e</i>]CYCLOOCTATETRAENE COMPLEXES OF CHROMIUMTRICARBONYL AND CATIONIC MANGANESETRICARBONYL.” 2011. Doctoral Dissertation, Mississippi State University. Accessed February 19, 2020. http://sun.library.msstate.edu/ETD-db/theses/available/etd-11022011-114211/ ;.

MLA Handbook (7th Edition):

Bandara, Nilantha. “STUDIES ON HEXAHAPTO-DIBENZO[<i>a</i>,<i>e</i>]CYCLOOCTATETRAENE COMPLEXES OF CHROMIUMTRICARBONYL AND CATIONIC MANGANESETRICARBONYL.” 2011. Web. 19 Feb 2020.

Vancouver:

Bandara N. STUDIES ON HEXAHAPTO-DIBENZO[<i>a</i>,<i>e</i>]CYCLOOCTATETRAENE COMPLEXES OF CHROMIUMTRICARBONYL AND CATIONIC MANGANESETRICARBONYL. [Internet] [Doctoral dissertation]. Mississippi State University; 2011. [cited 2020 Feb 19]. Available from: http://sun.library.msstate.edu/ETD-db/theses/available/etd-11022011-114211/ ;.

Council of Science Editors:

Bandara N. STUDIES ON HEXAHAPTO-DIBENZO[<i>a</i>,<i>e</i>]CYCLOOCTATETRAENE COMPLEXES OF CHROMIUMTRICARBONYL AND CATIONIC MANGANESETRICARBONYL. [Doctoral Dissertation]. Mississippi State University; 2011. Available from: http://sun.library.msstate.edu/ETD-db/theses/available/etd-11022011-114211/ ;

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