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You searched for subject:(TD DFT). Showing records 1 – 30 of 47 total matches.

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University of Toronto

1. Gladkikh, Margarita. First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase.

Degree: 2017, University of Toronto

Isotope effects were found experimentally in four fluorescent dyes: cresyl violet, darrow red, oxazine 4 and oxazine 170. To understand the underlying mechanism responsible for… (more)

Subjects/Keywords: Gaussian; Isotope; TD-DFT; 0485

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APA (6th Edition):

Gladkikh, M. (2017). First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase. (Masters Thesis). University of Toronto. Retrieved from http://hdl.handle.net/1807/79167

Chicago Manual of Style (16th Edition):

Gladkikh, Margarita. “First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase.” 2017. Masters Thesis, University of Toronto. Accessed March 05, 2021. http://hdl.handle.net/1807/79167.

MLA Handbook (7th Edition):

Gladkikh, Margarita. “First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase.” 2017. Web. 05 Mar 2021.

Vancouver:

Gladkikh M. First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase. [Internet] [Masters thesis]. University of Toronto; 2017. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/1807/79167.

Council of Science Editors:

Gladkikh M. First-Principles Study of Emission Spectra of Fluorescent Dyes in the Gas Phase. [Masters Thesis]. University of Toronto; 2017. Available from: http://hdl.handle.net/1807/79167

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

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

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

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

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APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Azarias, Cloé. “Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.” 2018. Doctoral Dissertation, Nantes. Accessed March 05, 2021. http://www.theses.fr/2018NANT4021.

MLA Handbook (7th Edition):

Azarias, Cloé. “Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines.” 2018. Web. 05 Mar 2021.

Vancouver:

Azarias C. Modeling azacalixphyrin macrocycles : Modélisation de macrocycles de la famille des azacalixphyrines. [Internet] [Doctoral dissertation]. Nantes; 2018. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2018NANT4021.

Council of Science Editors:

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

3. 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 March 05, 2021. 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. 05 Mar 2021.

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 2021 Mar 05]. 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

4. Farouil, Léa. Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection.

Degree: Docteur es, Sciences et Génie des Matériaux, 2018, Université Toulouse III – Paul Sabatier

L'objectif de ce travail de thèse est l'élaboration d'une photodiode organique (OPD) destinée à être intégrée dans un biocapteur. Ce travail s'inscrit dans le cadre… (more)

Subjects/Keywords: Photodiode organique; P3HT; PTB7; DFT; TD-DFT; Fluorescence algale; Pesticides; Organic photodiode; P3HT; PTB7; DFT; TD-DFT; Algal fluorescence; Pesticide

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APA (6th Edition):

Farouil, L. (2018). Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection. (Doctoral Dissertation). Université Toulouse III – Paul Sabatier. Retrieved from http://www.theses.fr/2018TOU30310

Chicago Manual of Style (16th Edition):

Farouil, Léa. “Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection.” 2018. Doctoral Dissertation, Université Toulouse III – Paul Sabatier. Accessed March 05, 2021. http://www.theses.fr/2018TOU30310.

MLA Handbook (7th Edition):

Farouil, Léa. “Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection.” 2018. Web. 05 Mar 2021.

Vancouver:

Farouil L. Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection. [Internet] [Doctoral dissertation]. Université Toulouse III – Paul Sabatier; 2018. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2018TOU30310.

Council of Science Editors:

Farouil L. Etudes théorique et expérimentale de semi-conducteurs organiques pour l'élaboration d'un biocapteur destiné à la détection de la pollution de l'eau : Theoretical and experimental studies of organic semiconductors integrated into a biosensor for pollution detection. [Doctoral Dissertation]. Université Toulouse III – Paul Sabatier; 2018. Available from: http://www.theses.fr/2018TOU30310


Victoria University of Wellington

5. Kleingeld, Richard. TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions.

Degree: 2013, Victoria University of Wellington

 Spectroscopy is the science of utilising light in order to divine information about a molecule or system of molecules. Specifically, the absorption, emission, and scattering… (more)

Subjects/Keywords: Crystal violet; TD-DFT; Cr(III)

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APA (6th Edition):

Kleingeld, R. (2013). TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions. (Masters Thesis). Victoria University of Wellington. Retrieved from http://hdl.handle.net/10063/3355

Chicago Manual of Style (16th Edition):

Kleingeld, Richard. “TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions.” 2013. Masters Thesis, Victoria University of Wellington. Accessed March 05, 2021. http://hdl.handle.net/10063/3355.

MLA Handbook (7th Edition):

Kleingeld, Richard. “TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions.” 2013. Web. 05 Mar 2021.

Vancouver:

Kleingeld R. TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions. [Internet] [Masters thesis]. Victoria University of Wellington; 2013. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10063/3355.

Council of Science Editors:

Kleingeld R. TD-DFT: An Exploration of the Energies and Structures of Crystal Violet and a Variety of Cr(III) Complex Ions. [Masters Thesis]. Victoria University of Wellington; 2013. Available from: http://hdl.handle.net/10063/3355


University of Arizona

6. Roberts, Jessica. Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative .

Degree: 2016, University of Arizona

 A near-IR absorbing phthalocyanine containing alkylthio and alyklamino substituents along the periphery was determined to have optical properties that vary depending on surrounding solvent environment.… (more)

Subjects/Keywords: Pc; Phthalocyanine; Solvatochromic; TD-DFT; Chemistry; Computational

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APA (6th Edition):

Roberts, J. (2016). Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative . (Masters Thesis). University of Arizona. Retrieved from http://hdl.handle.net/10150/621366

Chicago Manual of Style (16th Edition):

Roberts, Jessica. “Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative .” 2016. Masters Thesis, University of Arizona. Accessed March 05, 2021. http://hdl.handle.net/10150/621366.

MLA Handbook (7th Edition):

Roberts, Jessica. “Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative .” 2016. Web. 05 Mar 2021.

Vancouver:

Roberts J. Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative . [Internet] [Masters thesis]. University of Arizona; 2016. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10150/621366.

Council of Science Editors:

Roberts J. Synthesis, Spectroscopic Studies, and Computational Analysis of a Solvatochromic Phthalocyanine Derivative . [Masters Thesis]. University of Arizona; 2016. Available from: http://hdl.handle.net/10150/621366


California State University – Sacramento

7. Marzouk, Phillip James. Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes.

Degree: MS, Chemistry (Biochemistry, 2014, California State University – Sacramento

 Since their discovery in naturally occurring compounds such as dynemicin and neocarzinostatin, enediyne-containing compounds have been investigated as potential chemotherapy drugs. When photoactivated, enediynes can… (more)

Subjects/Keywords: TD-DFT; Bergman; Enediyne; Chemotherapy; Anticancer; Computational

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APA (6th Edition):

Marzouk, P. J. (2014). Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes. (Masters Thesis). California State University – Sacramento. Retrieved from http://hdl.handle.net/10211.3/124988

Chicago Manual of Style (16th Edition):

Marzouk, Phillip James. “Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes.” 2014. Masters Thesis, California State University – Sacramento. Accessed March 05, 2021. http://hdl.handle.net/10211.3/124988.

MLA Handbook (7th Edition):

Marzouk, Phillip James. “Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes.” 2014. Web. 05 Mar 2021.

Vancouver:

Marzouk PJ. Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes. [Internet] [Masters thesis]. California State University – Sacramento; 2014. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10211.3/124988.

Council of Science Editors:

Marzouk PJ. Improving chemotherapy drug design: a time-dependent density functional theory study of the bergman photocyclization reactivity of enediynes. [Masters Thesis]. California State University – Sacramento; 2014. Available from: http://hdl.handle.net/10211.3/124988


UCLA

8. Reslan, Randa. Theoretical Study of Electron Transfer in Organic Solar Cells.

Degree: Chemistry, 2015, UCLA

 Organic solar devices can provide a cheaper alternative to the current silicon-based solar cell devices. The main disadvantage of organic photovoltaic is their low efficiency.… (more)

Subjects/Keywords: Physical chemistry; DFT; Electron transfer; TDDFT; TD-Split; TD-ZINDO

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APA (6th Edition):

Reslan, R. (2015). Theoretical Study of Electron Transfer in Organic Solar Cells. (Thesis). UCLA. Retrieved from http://www.escholarship.org/uc/item/5zm8s21n

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):

Reslan, Randa. “Theoretical Study of Electron Transfer in Organic Solar Cells.” 2015. Thesis, UCLA. Accessed March 05, 2021. http://www.escholarship.org/uc/item/5zm8s21n.

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

MLA Handbook (7th Edition):

Reslan, Randa. “Theoretical Study of Electron Transfer in Organic Solar Cells.” 2015. Web. 05 Mar 2021.

Vancouver:

Reslan R. Theoretical Study of Electron Transfer in Organic Solar Cells. [Internet] [Thesis]. UCLA; 2015. [cited 2021 Mar 05]. Available from: http://www.escholarship.org/uc/item/5zm8s21n.

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

Council of Science Editors:

Reslan R. Theoretical Study of Electron Transfer in Organic Solar Cells. [Thesis]. UCLA; 2015. Available from: http://www.escholarship.org/uc/item/5zm8s21n

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

9. Brahim, Houari. Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds.

Degree: Docteur es, Chimie informatique et théorique, 2013, Strasbourg; Université d'Oran Es-Senia (Algérie)

Les travaux théoriques réalisés dans le cadre de la thèse nous ont permis d’étudier en détail, sur la base de méthodes DFT, TD-DFT et ab… (more)

Subjects/Keywords: Spectroscopie; Absorption; Td-dft; Casscf; Spin-orbite; Couplage; Spectroscopy; Absorption; Td-dft; Casscf; Spin-orbit; Coupling; 547.1

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APA (6th Edition):

Brahim, H. (2013). Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds. (Doctoral Dissertation). Strasbourg; Université d'Oran Es-Senia (Algérie). Retrieved from http://www.theses.fr/2013STRAF056

Chicago Manual of Style (16th Edition):

Brahim, Houari. “Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds.” 2013. Doctoral Dissertation, Strasbourg; Université d'Oran Es-Senia (Algérie). Accessed March 05, 2021. http://www.theses.fr/2013STRAF056.

MLA Handbook (7th Edition):

Brahim, Houari. “Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds.” 2013. Web. 05 Mar 2021.

Vancouver:

Brahim H. Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds. [Internet] [Doctoral dissertation]. Strasbourg; Université d'Oran Es-Senia (Algérie); 2013. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2013STRAF056.

Council of Science Editors:

Brahim H. Spectroscopie électronique et couplage spin-orbite de composés organométalliques : Electronic spectroscopy and spin-orbit coupling of organometallic compounds. [Doctoral Dissertation]. Strasbourg; Université d'Oran Es-Senia (Algérie); 2013. Available from: http://www.theses.fr/2013STRAF056

10. 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 March 05, 2021. 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. 05 Mar 2021.

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 2021 Mar 05]. 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

11. Dang, Florian-Xuan. Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging.

Degree: Docteur es, Chimie organique, 2015, Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313)

Les travaux effectués durant cette thèse ont eu pour objectif le développement de chromophores fonctionnels à base de sels de styrylpyrylium et styrylpyridinium. Les divers… (more)

Subjects/Keywords: Styrylpyrylium; Styrylpyridinium; Synthèse; Chromophores Fonctionnels; Fluorophores; Dft; Td-Dft; Fonctionnalisation de Surfaces; Fonctionnalisation de Peptides; Styrylpyrylium; Styrylpyridinium; Synthesis; Functional Dyes; Fluorophores; Dft; Td-Dft; Surface Functionalization; Peptide Functionalization

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APA (6th Edition):

Dang, F. (2015). Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging. (Doctoral Dissertation). Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313). Retrieved from http://www.theses.fr/2015AIXM4372

Chicago Manual of Style (16th Edition):

Dang, Florian-Xuan. “Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging.” 2015. Doctoral Dissertation, Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313). Accessed March 05, 2021. http://www.theses.fr/2015AIXM4372.

MLA Handbook (7th Edition):

Dang, Florian-Xuan. “Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging.” 2015. Web. 05 Mar 2021.

Vancouver:

Dang F. Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging. [Internet] [Doctoral dissertation]. Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313); 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015AIXM4372.

Council of Science Editors:

Dang F. Syntheses and applications of functional dyes based on styrylpyrylium and styrylpyridinium salts : Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemicryptophanes functionnalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging. [Doctoral Dissertation]. Aix-Marseille; Institut des sciences moléculaires de Marseille (ISM2, UMR 7313); 2015. Available from: http://www.theses.fr/2015AIXM4372

12. Poidevin, Corentin. Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic.

Degree: Docteur es, Physico-chimie théorique, 2015, Université Toulouse III – Paul Sabatier

 Le premier chapitre de cette thèse concerne l'étude théorique des propriétés optiques linéaire et non linéaires de cibles organiques et organométalliques expérimentales de l'équipe, en… (more)

Subjects/Keywords: Etat excité; Absorption à deux photons; Chimie théorique; DFT; TD-DFT; Transfert de charge

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APA (6th Edition):

Poidevin, C. (2015). Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic. (Doctoral Dissertation). Université Toulouse III – Paul Sabatier. Retrieved from http://www.theses.fr/2015TOU30250

Chicago Manual of Style (16th Edition):

Poidevin, Corentin. “Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic.” 2015. Doctoral Dissertation, Université Toulouse III – Paul Sabatier. Accessed March 05, 2021. http://www.theses.fr/2015TOU30250.

MLA Handbook (7th Edition):

Poidevin, Corentin. “Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic.” 2015. Web. 05 Mar 2021.

Vancouver:

Poidevin C. Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic. [Internet] [Doctoral dissertation]. Université Toulouse III – Paul Sabatier; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015TOU30250.

Council of Science Editors:

Poidevin C. Calculs et analyses théoriques d'états excités optiques et magnétiques en série carbo-mère quadrupolaire et organométallique dipolaire : Calculation and analysis of optical and magnetic excited states in series quadrupolare carbo-benzene and dipolar organometallic. [Doctoral Dissertation]. Université Toulouse III – Paul Sabatier; 2015. Available from: http://www.theses.fr/2015TOU30250

13. Presti, Davide. Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires.

Degree: Docteur es, Chimie Physique et Chimie analytique, 2015, Université Pierre et Marie Curie – Paris VI

Les cristaux moléculaires présentent des applications importantes dans l'électronique/l'optoélectronique, les systèmes 'host-guest', ou encore pour des systèmes mécaniques photo-actifs.Les propriétés mentionnées ci-dessus sont sensiblement affectées… (more)

Subjects/Keywords: Cristaux moléculaires; Dft; Td-Dft; Polymorphisme; Stabilité; Photophysique; Molecular crystals; Polymorphism; 540

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APA (6th Edition):

Presti, D. (2015). Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2015PA066101

Chicago Manual of Style (16th Edition):

Presti, Davide. “Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires.” 2015. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed March 05, 2021. http://www.theses.fr/2015PA066101.

MLA Handbook (7th Edition):

Presti, Davide. “Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires.” 2015. Web. 05 Mar 2021.

Vancouver:

Presti D. Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015PA066101.

Council of Science Editors:

Presti D. Quantum computational methodologies for the study of molecular crystals : Méthodologies quantiques computationnelles pour l'étude des cristaux moléculaires. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2015. Available from: http://www.theses.fr/2015PA066101

14. Vérité, Pauline. Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité.

Degree: Docteur es, Chimie théorique, physique, analytique, 2020, Nantes

Cette thèse est dédiée à l'exploration des surfaces d'énergie potentielle des états électroniques excités de colorants "ESIPT" (Excited-State Intramolecular Proton Transfer) à l'aide d'approches de… (more)

Subjects/Keywords: Calcul ab initio; Colorants ESIPT; TD-DFT; Dérivés hydroxyphenylbenzoxazole

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APA (6th Edition):

Vérité, P. (2020). Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité. (Doctoral Dissertation). Nantes. Retrieved from http://www.theses.fr/2020NANT4014

Chicago Manual of Style (16th Edition):

Vérité, Pauline. “Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité.” 2020. Doctoral Dissertation, Nantes. Accessed March 05, 2021. http://www.theses.fr/2020NANT4014.

MLA Handbook (7th Edition):

Vérité, Pauline. “Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité.” 2020. Web. 05 Mar 2021.

Vancouver:

Vérité P. Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité. [Internet] [Doctoral dissertation]. Nantes; 2020. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2020NANT4014.

Council of Science Editors:

Vérité P. Modelling of excited state proton transfer in in fluorescent dyes : Modélisation quantique de transferts de protons à l'état excité. [Doctoral Dissertation]. Nantes; 2020. Available from: http://www.theses.fr/2020NANT4014

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

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

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

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

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APA (6th Edition):

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

Chicago Manual of Style (16th Edition):

Paulino Neto, Romain. “Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.” 2014. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed March 05, 2021. http://www.theses.fr/2014PA066216.

MLA Handbook (7th Edition):

Paulino Neto, Romain. “Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems.” 2014. Web. 05 Mar 2021.

Vancouver:

Paulino Neto R. Développement et application de méthodes corrélées pour la description de systèmes moléculaires : Development and application of correlated methods for the description of molecular systems. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2014. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2014PA066216.

Council of Science Editors:

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

16. Garcia, Ricardo D\'Agostino. Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares.

Degree: Mestrado, Insumos Farmacêuticos, 2014, University of São Paulo

O câncer de pele se apresenta como um sério problema de saúde pública mundial, sendo incidente nos cinco continentes. As ações relacionadas à prevenção dessa… (more)

Subjects/Keywords: Câncer de pele; Cinamatos; Cinnamates; Filtros solares; Modelagem molecular; Molecular modeling; Skin cancer; Sunscreens; Teoria do funcional da densidade tempo-dependente (TD-DFT); Time-dependent density functional theory (TD-DFT)

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APA (6th Edition):

Garcia, R. D. (2014). Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;

Chicago Manual of Style (16th Edition):

Garcia, Ricardo D\'Agostino. “Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares.” 2014. Masters Thesis, University of São Paulo. Accessed March 05, 2021. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;.

MLA Handbook (7th Edition):

Garcia, Ricardo D\'Agostino. “Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares.” 2014. Web. 05 Mar 2021.

Vancouver:

Garcia RD. Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares. [Internet] [Masters thesis]. University of São Paulo; 2014. [cited 2021 Mar 05]. Available from: http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;.

Council of Science Editors:

Garcia RD. Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares. [Masters Thesis]. University of São Paulo; 2014. Available from: http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/ ;

17. Ramos, Tárcius Nascimento. Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin.

Degree: Mestrado, Física, 2015, University of São Paulo

A Curcumin há muito tempo é utilizada como condimento, colorífico e na medicina tradicional asiática. Conhecida como açafrão-da-índia, recentemente tem chamado a atenção devido ao… (more)

Subjects/Keywords: deslocamento Stokes; Dimethoxy Curcumin; Dimethoxy Curcumin; efeitos de solventes; emission energy; energia de emissão; solvent effects; Stokes shift; TD-DFT.; TD-DFT.

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APA (6th Edition):

Ramos, T. N. (2015). Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin. (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;

Chicago Manual of Style (16th Edition):

Ramos, Tárcius Nascimento. “Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin.” 2015. Masters Thesis, University of São Paulo. Accessed March 05, 2021. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;.

MLA Handbook (7th Edition):

Ramos, Tárcius Nascimento. “Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin.” 2015. Web. 05 Mar 2021.

Vancouver:

Ramos TN. Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin. [Internet] [Masters thesis]. University of São Paulo; 2015. [cited 2021 Mar 05]. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;.

Council of Science Editors:

Ramos TN. Efeitos de solventes nos espectros de absorção e emissão da Dimethoxy Curcumin. [Masters Thesis]. University of São Paulo; 2015. Available from: http://www.teses.usp.br/teses/disponiveis/43/43134/tde-12052015-110036/ ;

18. Mrđan Gorana. Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona.

Degree: 2020, University of Novi Sad

U ovoj doktorskoj disertaciji je radi fizičko-hemijske karakterizacije i ispitivanja potencijalne biološke aktivnosti sintetisano  40  derivata mono(tio)karbohidrazona. Strukture dobijenih jedinjenja su potvrđene  NMR  i … (more)

Subjects/Keywords: karbohidrazoni, tiokarbohidrazoni, UV–Vis, TD–DFT, jonizacione konstante, antioksidativni potencijal, antimikrobna aktivnost, citotoksičnost, hemometrijska analiza; carbohydrazones, thiocarbohydrazones, UV–Vis, TD–DFT, ionization constants, antioxidative potential, antimicrobial activity, citotoxicity, chemometric analysis

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APA (6th Edition):

Gorana, M. (2020). Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona. (Thesis). University of Novi Sad. Retrieved from https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en

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):

Gorana, Mrđan. “Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona.” 2020. Thesis, University of Novi Sad. Accessed March 05, 2021. https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en.

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

MLA Handbook (7th Edition):

Gorana, Mrđan. “Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona.” 2020. Web. 05 Mar 2021.

Vancouver:

Gorana M. Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona. [Internet] [Thesis]. University of Novi Sad; 2020. [cited 2021 Mar 05]. Available from: https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en.

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

Council of Science Editors:

Gorana M. Sinteza i fizičko-hemijska karakterizacija N-aromatičnih monosupstituisanih derivata karbohidrazona i tiokarbohidrazona. [Thesis]. University of Novi Sad; 2020. Available from: https://www.cris.uns.ac.rs/DownloadFileServlet/Disertacija159532792962248.pdf?controlNumber=(BISIS)114864&fileName=159532792962248.pdf&id=16248&source=OATD&language=en ; https://www.cris.uns.ac.rs/record.jsf?recordId=114864&source=OATD&language=en

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

19. Mariana Romano Camilo. Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III.

Degree: 2010, Universidade Federal de São Carlos

 Neste trabalho estão descritas as propriedades fotoquímicas e fotofísicas de complexos do tipo cis-[Ru(α-diimina)2(4Apy)2]2+ em que 4Apy = 4-aminopiridina, α- diimina = 1,10-fenantrolina (phen) (1),… (more)

Subjects/Keywords: Química inorgânica; Complexos de rutênio; Aminopiridina; Fotoquímica; TD-DFT (Métodos de cálculos computacionais); QUIMICA INORGANICA

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APA (6th Edition):

Camilo, M. R. (2010). Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III. (Thesis). Universidade Federal de São Carlos. Retrieved from http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785

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):

Camilo, Mariana Romano. “Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III.” 2010. Thesis, Universidade Federal de São Carlos. Accessed March 05, 2021. http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785.

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

MLA Handbook (7th Edition):

Camilo, Mariana Romano. “Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III.” 2010. Web. 05 Mar 2021.

Vancouver:

Camilo MR. Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III. [Internet] [Thesis]. Universidade Federal de São Carlos; 2010. [cited 2021 Mar 05]. Available from: http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785.

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

Council of Science Editors:

Camilo MR. Compostos de metais de transição neuroativos: investigações fotoquímicas, fotofísicas, físico-químicas e citotoxicidade para drogas neuroativas em fase III. [Thesis]. Universidade Federal de São Carlos; 2010. Available from: http://www.bdtd.ufscar.br/htdocs/tedeSimplificado//tde_busca/arquivo.php?codArquivo=3785

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


University of Debrecen

20. Mezei, Bettina. Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel .

Degree: DE – Természettudományi és Technológiai Kar – Kémiai Intézet, University of Debrecen

 Réz(II)-komplexek UV-látható spektrumának jellemzése TD-DFT módszerrel. Az alapállapoti geometria vertikális elektronátmeneteinek számítása. A felhasznált 11 funkcionál rangsorolása teljesítményük alapján. Az axiális vízmolekula hatása négy erős… (more)

Subjects/Keywords: Réz(II)-komplex; TD-DFT; funkcionál

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APA (6th Edition):

Mezei, B. (n.d.). Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel . (Thesis). University of Debrecen. Retrieved from http://hdl.handle.net/2437/276218

Note: this citation may be lacking information needed for this citation format:
No year of publication.
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Mezei, Bettina. “Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel .” Thesis, University of Debrecen. Accessed March 05, 2021. http://hdl.handle.net/2437/276218.

Note: this citation may be lacking information needed for this citation format:
No year of publication.
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Mezei, Bettina. “Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel .” Web. 05 Mar 2021.

Note: this citation may be lacking information needed for this citation format:
No year of publication.

Vancouver:

Mezei B. Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel . [Internet] [Thesis]. University of Debrecen; [cited 2021 Mar 05]. Available from: http://hdl.handle.net/2437/276218.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation
No year of publication.

Council of Science Editors:

Mezei B. Réz(II)-komplexek vizsgálata elméleti kémiai módszerekkel . [Thesis]. University of Debrecen; Available from: http://hdl.handle.net/2437/276218

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation
No year of publication.

21. Wilbraham, Liam. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.

Degree: Docteur es, Chimie Physique, 2017, Paris Sciences et Lettres (ComUE)

Nous proposons de développer une méthodologie théorique pour étudier l’influence de stimuli externes sur les cristaux organiques. On s’intéresse en particulier au mécanochromisme, aggregation-induced emission,… (more)

Subjects/Keywords: Etat exité; Td-Dft; Materieaux; Excited state; Tddft; Materials; Mechanochromism; Aie; 540

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APA (6th Edition):

Wilbraham, L. (2017). Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. (Doctoral Dissertation). Paris Sciences et Lettres (ComUE). Retrieved from http://www.theses.fr/2017PSLEC001

Chicago Manual of Style (16th Edition):

Wilbraham, Liam. “Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.” 2017. Doctoral Dissertation, Paris Sciences et Lettres (ComUE). Accessed March 05, 2021. http://www.theses.fr/2017PSLEC001.

MLA Handbook (7th Edition):

Wilbraham, Liam. “Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase.” 2017. Web. 05 Mar 2021.

Vancouver:

Wilbraham L. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. [Internet] [Doctoral dissertation]. Paris Sciences et Lettres (ComUE); 2017. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2017PSLEC001.

Council of Science Editors:

Wilbraham L. Etude théorique des processus d'état excité dans la phase condensée : Theoretical Study of Excited-state Processes in the Condensed Phase. [Doctoral Dissertation]. Paris Sciences et Lettres (ComUE); 2017. Available from: http://www.theses.fr/2017PSLEC001


Uniwersytet im. Adama Mickiewicza w Poznaniu

22. Bruszyńska, Magdalena. Fototautomeria alloksazyn .

Degree: 2012, Uniwersytet im. Adama Mickiewicza w Poznaniu

 Alloksazyny są związkami organicznymi spokrewnionymi strukturalnie z flawinami oraz lumazyną. W porównaniu z flawinami nie zyskiwały większej uwagi badaczy aż do czasu odkrycia ich zdolności… (more)

Subjects/Keywords: fototautomeryzacja; phototautomerization; alloksazyny; alloxazines; 6-metyloalloksazyna; 6-methylalloxazine; 8,9-dimetyloalloksazyna; 8,9-dimethylalloxazine; TD-DFT

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APA (6th Edition):

Bruszyńska, M. (2012). Fototautomeria alloksazyn . (Doctoral Dissertation). Uniwersytet im. Adama Mickiewicza w Poznaniu. Retrieved from http://hdl.handle.net/10593/2252

Chicago Manual of Style (16th Edition):

Bruszyńska, Magdalena. “Fototautomeria alloksazyn .” 2012. Doctoral Dissertation, Uniwersytet im. Adama Mickiewicza w Poznaniu. Accessed March 05, 2021. http://hdl.handle.net/10593/2252.

MLA Handbook (7th Edition):

Bruszyńska, Magdalena. “Fototautomeria alloksazyn .” 2012. Web. 05 Mar 2021.

Vancouver:

Bruszyńska M. Fototautomeria alloksazyn . [Internet] [Doctoral dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2012. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10593/2252.

Council of Science Editors:

Bruszyńska M. Fototautomeria alloksazyn . [Doctoral Dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2012. Available from: http://hdl.handle.net/10593/2252


University of Cincinnati

23. Li, Qian. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis.

Degree: PhD, Arts and Sciences: Chemistry, 2012, University of Cincinnati

  In this work the laser flash photolysis technique has been used to study two photo-reaction systems: 1) the photolysis of aryl azides in solution… (more)

Subjects/Keywords: Chemistry; laser flash photolysis; aryl azides; triplet nitrene; corannulene-halogen complex; TD-DFT calculation; Photochemistry

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APA (6th Edition):

Li, Q. (2012). Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis. (Doctoral Dissertation). University of Cincinnati. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404

Chicago Manual of Style (16th Edition):

Li, Qian. “Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis.” 2012. Doctoral Dissertation, University of Cincinnati. Accessed March 05, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404.

MLA Handbook (7th Edition):

Li, Qian. “Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis.” 2012. Web. 05 Mar 2021.

Vancouver:

Li Q. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis. [Internet] [Doctoral dissertation]. University of Cincinnati; 2012. [cited 2021 Mar 05]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404.

Council of Science Editors:

Li Q. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis. [Doctoral Dissertation]. University of Cincinnati; 2012. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1352403404


Oklahoma State University

24. Soufiani, Ahmad Razzaghi. Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc.

Degree: Chemistry, 2014, Oklahoma State University

 The second effort is the experimental study of metal corrosion using a new method for corrosion evaluation based on thin wires. This effort covers two… (more)

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

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

APA (6th Edition):

Soufiani, A. R. (2014). Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc. (Thesis). Oklahoma State University. Retrieved from http://hdl.handle.net/11244/15083

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

Chicago Manual of Style (16th Edition):

Soufiani, Ahmad Razzaghi. “Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc.” 2014. Thesis, Oklahoma State University. Accessed March 05, 2021. http://hdl.handle.net/11244/15083.

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

MLA Handbook (7th Edition):

Soufiani, Ahmad Razzaghi. “Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc.” 2014. Web. 05 Mar 2021.

Vancouver:

Soufiani AR. Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc. [Internet] [Thesis]. Oklahoma State University; 2014. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/11244/15083.

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

Council of Science Editors:

Soufiani AR. Computational studies of molybdenum oxide clusters and environmental corrosion of iron and zinc. [Thesis]. Oklahoma State University; 2014. Available from: http://hdl.handle.net/11244/15083

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

25. Meziane, Mehdi. Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method.

Degree: Docteur es, Physique, 2019, Lyon

Depuis la fin des années 80 et l'avènement de la femto-chimie nous pouvons sonder la dynamique nucléaire à l’œuvre au cours de réactions chimiques à… (more)

Subjects/Keywords: DFT; Real-time TD-DFT; TD-DFTB; Migration de charge; Physique attoseconde; Photoionisation; Ionisation soudaine; Potentiels absorbants complexes; DFT; Real-time TDDFT; TD-DFTB; Charge migration; Photoionization; Attosecond Science; Sudden Ionization; Complex absorbing Potential; 530

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APA (6th Edition):

Meziane, M. (2019). Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method. (Doctoral Dissertation). Lyon. Retrieved from http://www.theses.fr/2019LYSE1113

Chicago Manual of Style (16th Edition):

Meziane, Mehdi. “Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method.” 2019. Doctoral Dissertation, Lyon. Accessed March 05, 2021. http://www.theses.fr/2019LYSE1113.

MLA Handbook (7th Edition):

Meziane, Mehdi. “Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method.” 2019. Web. 05 Mar 2021.

Vancouver:

Meziane M. Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method. [Internet] [Doctoral dissertation]. Lyon; 2019. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2019LYSE1113.

Council of Science Editors:

Meziane M. Étude de la dynamique électronique ultra-rapide suivant l’ionisation de la molécule de Caféine par la méthode TD-DFTB : Study of the ultrafast electronic dynamics following ionization of Caffeine molecule with the TD-DFTB method. [Doctoral Dissertation]. Lyon; 2019. Available from: http://www.theses.fr/2019LYSE1113

26. Novoa Serrano, Néstor-Alonso. Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2).

Degree: Docteur es, Chimie, 2015, Rennes 1; Pontificia universidad católica de Valparaíso

Les précurseurs de ligands base de Schiff électro-donneurs et électro-accepteurs R-ONOH₂ sont préparés par réaction de monocondensation entre les β-dicétones appropriées et respectivement le 1,2-… (more)

Subjects/Keywords: Complexes de coordination; Complexes bases de Schiff; Chromophores dipolaires; Optique non linéaire; Électrochimie; Diffraction-X sur monocristal; Calculs DFT et TD-DFT; Commutateur moléculaire; Coordination complexes; Schiff base complexes; Dipolar chromophores; Nonlinear optics; Electrochemistry; X-Ray crystallography; DFT and TD-DFT calculations; Molecular switch

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APA (6th Edition):

Novoa Serrano, N. (2015). Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2). (Doctoral Dissertation). Rennes 1; Pontificia universidad católica de Valparaíso. Retrieved from http://www.theses.fr/2015REN1S018

Chicago Manual of Style (16th Edition):

Novoa Serrano, Néstor-Alonso. “Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2).” 2015. Doctoral Dissertation, Rennes 1; Pontificia universidad católica de Valparaíso. Accessed March 05, 2021. http://www.theses.fr/2015REN1S018.

MLA Handbook (7th Edition):

Novoa Serrano, Néstor-Alonso. “Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2).” 2015. Web. 05 Mar 2021.

Vancouver:

Novoa Serrano N. Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2). [Internet] [Doctoral dissertation]. Rennes 1; Pontificia universidad católica de Valparaíso; 2015. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2015REN1S018.

Council of Science Editors:

Novoa Serrano N. Complexes asymétriques de NiII et CuII à ligands base de Schiff tridentates ONO, précurseurs de nouveaux adduits dipolaires push-pull : étude de leurs propriétés optiques non linéaires du second ordre (ONL-2) : Complejos Asimétricos de NiII y CuII conteniendo ligandos bases de Schiff ONO, precursores de nuevos aductos dipolares pushpull : estudio de sus respuestas directas y moduladas en óptica no-lineal de segundo orden (ONL-2). [Doctoral Dissertation]. Rennes 1; Pontificia universidad católica de Valparaíso; 2015. Available from: http://www.theses.fr/2015REN1S018

27. Sahnoune, Hiba. Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems.

Degree: Docteur es, Chimie, 2013, Rennes 1

Une étude théorique basée sur la théorie de la fonctionnelle de la densité (DFT) a été réalisée sur un ensemble de complexes organométalliques mono, di… (more)

Subjects/Keywords: Dft; Td-dft; Complexes organométalliques; Homo; Lumo; Densité de spin; Haptotropie; Rotaxane; Intéraction faible; Fer; Ruthénium; Platine; Dft; Td-dft; Organometallic complexes; Homo; Lumo; Spin density; Haptotropy; Rotaxane; Weak interaction; Iron; Ruthenium; Platinum

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

APA (6th Edition):

Sahnoune, H. (2013). Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems. (Doctoral Dissertation). Rennes 1. Retrieved from http://www.theses.fr/2013REN1S075

Chicago Manual of Style (16th Edition):

Sahnoune, Hiba. “Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems.” 2013. Doctoral Dissertation, Rennes 1. Accessed March 05, 2021. http://www.theses.fr/2013REN1S075.

MLA Handbook (7th Edition):

Sahnoune, Hiba. “Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems.” 2013. Web. 05 Mar 2021.

Vancouver:

Sahnoune H. Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems. [Internet] [Doctoral dissertation]. Rennes 1; 2013. [cited 2021 Mar 05]. Available from: http://www.theses.fr/2013REN1S075.

Council of Science Editors:

Sahnoune H. Aspects structuraux et électroniques de systèmes conjugués organométalliques : Structural and electronic aspects of organometallic conjugated systems. [Doctoral Dissertation]. Rennes 1; 2013. Available from: http://www.theses.fr/2013REN1S075

28. Σταλίκας, Αλέξανδρος. Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών.

Degree: 2013, University of Ioannina; Πανεπιστήμιο Ιωαννίνων

 In this work, first we report quantum chemical calculations on the molecular and electronic structures, stabilities, bonding features and magnetic properties of model three-membered [c-Ln3]+/0/-… (more)

Subjects/Keywords: Αρωματικότητα; Υπολογισμοί DFT; Τριγωνικές πλειάδες των λανθανιδίων; Νιτριδομεταλλικές πλειάδες των λανθανιδίων; Μαγνητοτροπικότητα; Βενζόλιο; Υπολογισμοί TD-DFT; Πακτώματα δυαδικών στηλών; Aromaticity; DFT calculations; Triangular lanthanide clusters; Lanthanide nitride clusters; Magnetotropicity; Benzene; TD-DFT calculations; Columnar binary stacks

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APA (6th Edition):

Σταλίκας, . . (2013). Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών. (Thesis). University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Retrieved from http://hdl.handle.net/10442/hedi/29401

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):

Σταλίκας, Αλέξανδρος. “Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών.” 2013. Thesis, University of Ioannina; Πανεπιστήμιο Ιωαννίνων. Accessed March 05, 2021. http://hdl.handle.net/10442/hedi/29401.

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

MLA Handbook (7th Edition):

Σταλίκας, Αλέξανδρος. “Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών.” 2013. Web. 05 Mar 2021.

Vancouver:

Σταλίκας . Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών. [Internet] [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2013. [cited 2021 Mar 05]. Available from: http://hdl.handle.net/10442/hedi/29401.

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

Council of Science Editors:

Σταλίκας . Μελέτη της γεωμετρικής και ηλεκτρονιακής δομής νέων τριπυρηνικών μεταλλικών clusters και των συμπλόκων τύπου sandwich αυτών. [Thesis]. University of Ioannina; Πανεπιστήμιο Ιωαννίνων; 2013. Available from: http://hdl.handle.net/10442/hedi/29401

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


Univerzitet u Beogradu

29. Đorđević, Ivana S., 1982-. Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти.

Degree: Hemijski fakultet, 2018, Univerzitet u Beogradu

Хемија - Неорганска хемија / Chemistry - Inorganic chemistry

Упркос четвородеценијским студијама, биохемија хром(III) јона и даље остаје права енигма. Тек на основу недавних студија… (more)

Subjects/Keywords: Chromium (III) complexes; Cobalt (III) coplexes; force field; Molecular modeling; TD-DFT; Fukui functions; UV-Vis

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APA (6th Edition):

Đorđević, Ivana S., 1. (2018). Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти. (Thesis). Univerzitet u Beogradu. Retrieved from https://fedorabg.bg.ac.rs/fedora/get/o:17116/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):

Đorđević, Ivana S., 1982-. “Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти.” 2018. Thesis, Univerzitet u Beogradu. Accessed March 05, 2021. https://fedorabg.bg.ac.rs/fedora/get/o:17116/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):

Đorđević, Ivana S., 1982-. “Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти.” 2018. Web. 05 Mar 2021.

Vancouver:

Đorđević, Ivana S. 1. Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти. [Internet] [Thesis]. Univerzitet u Beogradu; 2018. [cited 2021 Mar 05]. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:17116/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:

Đorđević, Ivana S. 1. Рачунарско моделовање октаедарских комплекса хрома(III) и кобалта(III): структурни, електронски и спектроскопски аспекти. [Thesis]. Univerzitet u Beogradu; 2018. Available from: https://fedorabg.bg.ac.rs/fedora/get/o:17116/bdef:Content/get

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


Georgia State University

30. Su, Dan. Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase.

Degree: PhD, Chemistry, 2019, Georgia State University

  Propionate 3-nitronate (P3N) is a natural toxin that irreversibly inhibits mitochondrial succinate dehydrogenase. P3N poisoning leads to a variety of neurological disorders and even… (more)

Subjects/Keywords: Nitronate monooxygenase; Flavin semiquinones; Tyrosine ionization; TD-DFT; Choline oxidase; Flavin C4a adduct; Photoinduced electron transfer; Fluorescence

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APA (6th Edition):

Su, D. (2019). Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase. (Doctoral Dissertation). Georgia State University. Retrieved from https://scholarworks.gsu.edu/chemistry_diss/169

Chicago Manual of Style (16th Edition):

Su, Dan. “Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase.” 2019. Doctoral Dissertation, Georgia State University. Accessed March 05, 2021. https://scholarworks.gsu.edu/chemistry_diss/169.

MLA Handbook (7th Edition):

Su, Dan. “Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase.” 2019. Web. 05 Mar 2021.

Vancouver:

Su D. Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase. [Internet] [Doctoral dissertation]. Georgia State University; 2019. [cited 2021 Mar 05]. Available from: https://scholarworks.gsu.edu/chemistry_diss/169.

Council of Science Editors:

Su D. Spectroscopic and mechanistic investigation of two flavin-dependent enzymes: nitronate monooxygenase and choline oxidase. [Doctoral Dissertation]. Georgia State University; 2019. Available from: https://scholarworks.gsu.edu/chemistry_diss/169

[1] [2]

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