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

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1. Petit, Ivan. Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale. : To a better understanding of the interfaces between biominerals and biological environments using theoretical and experimental approaches.

Degree: Docteur es, Chimie des Matériaux, 2017, Paris Sciences et Lettres

On appelle biominéraux l’ensemble des minéraux fabriqués par le vivant. Ce sont des matériaux essentiels, présents dans la quasi-totalitédes espèces vivantes. Néanmoins les caractéristiques structurales,… (more)

Subjects/Keywords: Biominéraux; Dft; Gipaw; Apatite; Oxalates de calcium; Biominerals; Dft; Gipaw; Apatite; Calcium oxalates; 540

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APA (6th Edition):

Petit, I. (2017). Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale. : To a better understanding of the interfaces between biominerals and biological environments using theoretical and experimental approaches. (Doctoral Dissertation). Paris Sciences et Lettres. Retrieved from http://www.theses.fr/2017PSLET031

Chicago Manual of Style (16th Edition):

Petit, Ivan. “Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale. : To a better understanding of the interfaces between biominerals and biological environments using theoretical and experimental approaches.” 2017. Doctoral Dissertation, Paris Sciences et Lettres. Accessed January 22, 2020. http://www.theses.fr/2017PSLET031.

MLA Handbook (7th Edition):

Petit, Ivan. “Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale. : To a better understanding of the interfaces between biominerals and biological environments using theoretical and experimental approaches.” 2017. Web. 22 Jan 2020.

Vancouver:

Petit I. Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale. : To a better understanding of the interfaces between biominerals and biological environments using theoretical and experimental approaches. [Internet] [Doctoral dissertation]. Paris Sciences et Lettres; 2017. [cited 2020 Jan 22]. Available from: http://www.theses.fr/2017PSLET031.

Council of Science Editors:

Petit I. Vers une meilleure description des interfaces entre biominéraux et milieux biologiques par une approche combinée théorique et expérimentale. : To a better understanding of the interfaces between biominerals and biological environments using theoretical and experimental approaches. [Doctoral Dissertation]. Paris Sciences et Lettres; 2017. Available from: http://www.theses.fr/2017PSLET031


University of Cambridge

2. Mayo, Martin. Ab initio anode materials discovery for Li- and Na-ion batteries.

Degree: PhD, 2018, University of Cambridge

 This thesis uses first principles techniques, mainly the ab initio random structure searching method (AIRSS), to study anode materials for lithium- and sodium- ion batteries… (more)

Subjects/Keywords: batteries; anodes; structure prediction; Density-functional theory; NMR; GIPAW

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APA (6th Edition):

Mayo, M. (2018). Ab initio anode materials discovery for Li- and Na-ion batteries. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/270545 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744445

Chicago Manual of Style (16th Edition):

Mayo, Martin. “Ab initio anode materials discovery for Li- and Na-ion batteries.” 2018. Doctoral Dissertation, University of Cambridge. Accessed January 22, 2020. https://www.repository.cam.ac.uk/handle/1810/270545 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744445.

MLA Handbook (7th Edition):

Mayo, Martin. “Ab initio anode materials discovery for Li- and Na-ion batteries.” 2018. Web. 22 Jan 2020.

Vancouver:

Mayo M. Ab initio anode materials discovery for Li- and Na-ion batteries. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2020 Jan 22]. Available from: https://www.repository.cam.ac.uk/handle/1810/270545 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744445.

Council of Science Editors:

Mayo M. Ab initio anode materials discovery for Li- and Na-ion batteries. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/270545 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744445


University of Cambridge

3. Mayo, Martin. Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries.

Degree: PhD, 2018, University of Cambridge

 This thesis uses first principles techniques, mainly the ab initio random structure searching method (AIRSS), to study anode materials for lithium- and sodium- ion batteries… (more)

Subjects/Keywords: batteries; anodes; structure prediction; Density-functional theory; NMR; GIPAW

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APA (6th Edition):

Mayo, M. (2018). Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/270545

Chicago Manual of Style (16th Edition):

Mayo, Martin. “Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries.” 2018. Doctoral Dissertation, University of Cambridge. Accessed January 22, 2020. https://www.repository.cam.ac.uk/handle/1810/270545.

MLA Handbook (7th Edition):

Mayo, Martin. “Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries.” 2018. Web. 22 Jan 2020.

Vancouver:

Mayo M. Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2020 Jan 22]. Available from: https://www.repository.cam.ac.uk/handle/1810/270545.

Council of Science Editors:

Mayo M. Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/270545

4. Bouëssel du Bourg, Lila. Modélisation de verres de tellure, matériaux pour l’optique infrarouge : Rationalisation of telluride glasses structure, infra-red permeable materials, by ab initio molecular dynamics.

Degree: Docteur es, Chimie, 2017, Rennes 1

Ce travail de thèse est consacré à la rationalisation de verres de tellure, au fort potentiel applicatif. Les résultats ont été obtenus en utilisant la… (more)

Subjects/Keywords: Verres de chalcogénure; Tellure; Dynamique moléculaire ab initio; Car-Parrinello; Résonance Magnétique Nucléaire; GIPAW; Chalcogenide glasses; Tellurium; Ab initio molecular dynamics; Car-Parrinello; Nuclear Magnetic Resonance; GIPAW

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APA (6th Edition):

Bouëssel du Bourg, L. (2017). Modélisation de verres de tellure, matériaux pour l’optique infrarouge : Rationalisation of telluride glasses structure, infra-red permeable materials, by ab initio molecular dynamics. (Doctoral Dissertation). Rennes 1. Retrieved from http://www.theses.fr/2017REN1S100

Chicago Manual of Style (16th Edition):

Bouëssel du Bourg, Lila. “Modélisation de verres de tellure, matériaux pour l’optique infrarouge : Rationalisation of telluride glasses structure, infra-red permeable materials, by ab initio molecular dynamics.” 2017. Doctoral Dissertation, Rennes 1. Accessed January 22, 2020. http://www.theses.fr/2017REN1S100.

MLA Handbook (7th Edition):

Bouëssel du Bourg, Lila. “Modélisation de verres de tellure, matériaux pour l’optique infrarouge : Rationalisation of telluride glasses structure, infra-red permeable materials, by ab initio molecular dynamics.” 2017. Web. 22 Jan 2020.

Vancouver:

Bouëssel du Bourg L. Modélisation de verres de tellure, matériaux pour l’optique infrarouge : Rationalisation of telluride glasses structure, infra-red permeable materials, by ab initio molecular dynamics. [Internet] [Doctoral dissertation]. Rennes 1; 2017. [cited 2020 Jan 22]. Available from: http://www.theses.fr/2017REN1S100.

Council of Science Editors:

Bouëssel du Bourg L. Modélisation de verres de tellure, matériaux pour l’optique infrarouge : Rationalisation of telluride glasses structure, infra-red permeable materials, by ab initio molecular dynamics. [Doctoral Dissertation]. Rennes 1; 2017. Available from: http://www.theses.fr/2017REN1S100

5. Dabachi, Jamal. Etude par RMN du solide multi-noyaux et modélisation des paramètres RMN de fluorures et d’oxyfluorures inorganiques : Mutinuclear solid state NMR and NMR parameters modeling of inorganic fluorides and oxyfluorides.

Degree: Docteur es, Physique de la matière condensée, 2017, Le Mans

Cette thèse porte sur l’étude structurale de fluorures et d'oxyfluorures, en combinant la RMN du solide, la diffraction des rayons X et les calculs PAW/GIPAW(more)

Subjects/Keywords: RMN du solide; Méthodes DFT PAW et GIPAW; Diffractions des rayons X; Fluorures et oxyfluorures inorganiques; Solid State NMR; DFT PAW and GIPAW methods; X-ray diffraction; Inorganic fluorides and oxyfluorides; 539.1

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APA (6th Edition):

Dabachi, J. (2017). Etude par RMN du solide multi-noyaux et modélisation des paramètres RMN de fluorures et d’oxyfluorures inorganiques : Mutinuclear solid state NMR and NMR parameters modeling of inorganic fluorides and oxyfluorides. (Doctoral Dissertation). Le Mans. Retrieved from http://www.theses.fr/2017LEMA1006

Chicago Manual of Style (16th Edition):

Dabachi, Jamal. “Etude par RMN du solide multi-noyaux et modélisation des paramètres RMN de fluorures et d’oxyfluorures inorganiques : Mutinuclear solid state NMR and NMR parameters modeling of inorganic fluorides and oxyfluorides.” 2017. Doctoral Dissertation, Le Mans. Accessed January 22, 2020. http://www.theses.fr/2017LEMA1006.

MLA Handbook (7th Edition):

Dabachi, Jamal. “Etude par RMN du solide multi-noyaux et modélisation des paramètres RMN de fluorures et d’oxyfluorures inorganiques : Mutinuclear solid state NMR and NMR parameters modeling of inorganic fluorides and oxyfluorides.” 2017. Web. 22 Jan 2020.

Vancouver:

Dabachi J. Etude par RMN du solide multi-noyaux et modélisation des paramètres RMN de fluorures et d’oxyfluorures inorganiques : Mutinuclear solid state NMR and NMR parameters modeling of inorganic fluorides and oxyfluorides. [Internet] [Doctoral dissertation]. Le Mans; 2017. [cited 2020 Jan 22]. Available from: http://www.theses.fr/2017LEMA1006.

Council of Science Editors:

Dabachi J. Etude par RMN du solide multi-noyaux et modélisation des paramètres RMN de fluorures et d’oxyfluorures inorganiques : Mutinuclear solid state NMR and NMR parameters modeling of inorganic fluorides and oxyfluorides. [Doctoral Dissertation]. Le Mans; 2017. Available from: http://www.theses.fr/2017LEMA1006

6. Chapman, Rebecca. Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems .

Degree: 2012, University of Ottawa

 Chlorine solid-state nuclear magnetic resonance (SSNMR) is an ideal site specific probe of chloride-containing solids as SSNMR tensor properties are sensitive to the local chlorine… (more)

Subjects/Keywords: Solid State NMR; Chlorine; Magnetic Resonance; Electric Field Gradient; Chemical Shift; Quantum Chemical Calculations; Amino Acids; Polymorphism; Ion Receptors; GIPAW-DFT; Group 13 Chlorides; Catalysts

…126 5.3.1.3 GIPAW-DFT Calculations… …138 5.3.2.3 GIPAW/DFT Calculations… …153 Chapter 6: Multinuclear Solid-State Nuclear Magnetic Resonance and GIPAW-DFT Analysis… …161 6.2.4 GIPAW-DFT Calculations… …188 GIPAW-DFT calculations… 

Page 1 Page 2 Page 3 Page 4 Page 5

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APA (6th Edition):

Chapman, R. (2012). Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems . (Thesis). University of Ottawa. Retrieved from http://hdl.handle.net/10393/20555

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):

Chapman, Rebecca. “Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems .” 2012. Thesis, University of Ottawa. Accessed January 22, 2020. http://hdl.handle.net/10393/20555.

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

MLA Handbook (7th Edition):

Chapman, Rebecca. “Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems .” 2012. Web. 22 Jan 2020.

Vancouver:

Chapman R. Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems . [Internet] [Thesis]. University of Ottawa; 2012. [cited 2020 Jan 22]. Available from: http://hdl.handle.net/10393/20555.

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

Council of Science Editors:

Chapman R. Development and Application of Chlorine Solid-State Nuclear Magnetic Resonance and Quantum Chemical Calculations to the Study of Organic and Inorganic Systems . [Thesis]. University of Ottawa; 2012. Available from: http://hdl.handle.net/10393/20555

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

.