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You searched for subject:(First principle calculations). Showing records 1 – 5 of 5 total matches.

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Georgia Tech

1. Noh, Jung Hyun. First-principles theoretical characterization of the electronic structure of iron and iron oxide surfaces and their interfaces with organic layers.

Degree: PhD, Materials Science and Engineering, 2017, Georgia Tech

 Organic compounds offer considerable promise in iron corrosion prevention. Attachment of organic molecules to the metal surface can alter the corrosion reactions by changing the… (more)

Subjects/Keywords: First-principle calculations; Density functional theory; Iron; Iron oxide; Surface; Interface; Corrosion; Organic inhibitors; Self-assembled monolayer; Organic spintronics; Magnetite

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

APA (6th Edition):

Noh, J. H. (2017). First-principles theoretical characterization of the electronic structure of iron and iron oxide surfaces and their interfaces with organic layers. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/60161

Chicago Manual of Style (16th Edition):

Noh, Jung Hyun. “First-principles theoretical characterization of the electronic structure of iron and iron oxide surfaces and their interfaces with organic layers.” 2017. Doctoral Dissertation, Georgia Tech. Accessed July 16, 2019. http://hdl.handle.net/1853/60161.

MLA Handbook (7th Edition):

Noh, Jung Hyun. “First-principles theoretical characterization of the electronic structure of iron and iron oxide surfaces and their interfaces with organic layers.” 2017. Web. 16 Jul 2019.

Vancouver:

Noh JH. First-principles theoretical characterization of the electronic structure of iron and iron oxide surfaces and their interfaces with organic layers. [Internet] [Doctoral dissertation]. Georgia Tech; 2017. [cited 2019 Jul 16]. Available from: http://hdl.handle.net/1853/60161.

Council of Science Editors:

Noh JH. First-principles theoretical characterization of the electronic structure of iron and iron oxide surfaces and their interfaces with organic layers. [Doctoral Dissertation]. Georgia Tech; 2017. Available from: http://hdl.handle.net/1853/60161


University of Wollongong

2. Yun, Frank Fei. Study of structural, electronic, and charge transfer properties in novel two dimensional and single layered materials using first principles calculations.

Degree: MS- Research, 2014, University of Wollongong

  In this thesis, a systematic study of structural, electronic, charge transfer properties in novel two dimensional and single layered materials using first principles calculations(more)

Subjects/Keywords: First principle calculations; Density Functional Theory; Modelling; Gas sensors; Graphene; BN; MoS2; 6; 6; 12-Graphyne

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APA (6th Edition):

Yun, F. F. (2014). Study of structural, electronic, and charge transfer properties in novel two dimensional and single layered materials using first principles calculations. (Masters Thesis). University of Wollongong. Retrieved from 020403 Condensed Matter Modelling and Density Functional Theory, 020406 Surfaces and Structural Properties of Condensed Matter ; https://ro.uow.edu.au/theses/4233

Chicago Manual of Style (16th Edition):

Yun, Frank Fei. “Study of structural, electronic, and charge transfer properties in novel two dimensional and single layered materials using first principles calculations.” 2014. Masters Thesis, University of Wollongong. Accessed July 16, 2019. 020403 Condensed Matter Modelling and Density Functional Theory, 020406 Surfaces and Structural Properties of Condensed Matter ; https://ro.uow.edu.au/theses/4233.

MLA Handbook (7th Edition):

Yun, Frank Fei. “Study of structural, electronic, and charge transfer properties in novel two dimensional and single layered materials using first principles calculations.” 2014. Web. 16 Jul 2019.

Vancouver:

Yun FF. Study of structural, electronic, and charge transfer properties in novel two dimensional and single layered materials using first principles calculations. [Internet] [Masters thesis]. University of Wollongong; 2014. [cited 2019 Jul 16]. Available from: 020403 Condensed Matter Modelling and Density Functional Theory, 020406 Surfaces and Structural Properties of Condensed Matter ; https://ro.uow.edu.au/theses/4233.

Council of Science Editors:

Yun FF. Study of structural, electronic, and charge transfer properties in novel two dimensional and single layered materials using first principles calculations. [Masters Thesis]. University of Wollongong; 2014. Available from: 020403 Condensed Matter Modelling and Density Functional Theory, 020406 Surfaces and Structural Properties of Condensed Matter ; https://ro.uow.edu.au/theses/4233

3. 川井, 弘之. 高精度擬ポテンシャル法の開発と表面系への応用.

Degree: Japan Advanced Institute of Science and Technology / 北陸先端科学技術大学院大学

Supervisor:尾崎 泰助

マテリアルサイエンス研究科

修士

Subjects/Keywords: 第一原理計算, 擬ポテンシャル, グラファイト様Si, silicene; First-principle calculations, pseudopotential, graphite like Si, silicene

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APA (6th Edition):

川井, . (n.d.). 高精度擬ポテンシャル法の開発と表面系への応用. (Thesis). Japan Advanced Institute of Science and Technology / 北陸先端科学技術大学院大学. Retrieved from http://hdl.handle.net/10119/9714

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):

川井, 弘之. “高精度擬ポテンシャル法の開発と表面系への応用.” Thesis, Japan Advanced Institute of Science and Technology / 北陸先端科学技術大学院大学. Accessed July 16, 2019. http://hdl.handle.net/10119/9714.

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):

川井, 弘之. “高精度擬ポテンシャル法の開発と表面系への応用.” Web. 16 Jul 2019.

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

Vancouver:

川井 . 高精度擬ポテンシャル法の開発と表面系への応用. [Internet] [Thesis]. Japan Advanced Institute of Science and Technology / 北陸先端科学技術大学院大学; [cited 2019 Jul 16]. Available from: http://hdl.handle.net/10119/9714.

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:

川井 . 高精度擬ポテンシャル法の開発と表面系への応用. [Thesis]. Japan Advanced Institute of Science and Technology / 北陸先端科学技術大学院大学; Available from: http://hdl.handle.net/10119/9714

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

4. Li, Siqian. The atomic struture of inversion domains and grain boundaries in wurtzite semonconductors : an investigation by atomistic modelling and high resolution transmission electron microscopy : Structure atomique des domaines d’inversion et joints de grains dans les semiconducteurs wurtzite : modélisation atomistique et microscopie électronique en transmission haute résolution.

Degree: Docteur es, Physique, 2018, Normandie

Au cours de ce travail, nous avons étudié deux types de défauts interfaciaux: domaines d’inversion (DI) et joints de grains (JG) dans des semiconducteurs de… (more)

Subjects/Keywords: Domaines d’inversio; Nitrures-III; MET; Modélisation ab-initio; Dislocation coin [10-10; Unité structurale; Inversion domain boundary; Grain boundary; Group-III nitrides; TEM; First-principle calculations, [10-10] edge dislocation; Structural unit

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APA (6th Edition):

Li, S. (2018). The atomic struture of inversion domains and grain boundaries in wurtzite semonconductors : an investigation by atomistic modelling and high resolution transmission electron microscopy : Structure atomique des domaines d’inversion et joints de grains dans les semiconducteurs wurtzite : modélisation atomistique et microscopie électronique en transmission haute résolution. (Doctoral Dissertation). Normandie. Retrieved from http://www.theses.fr/2018NORMC252

Chicago Manual of Style (16th Edition):

Li, Siqian. “The atomic struture of inversion domains and grain boundaries in wurtzite semonconductors : an investigation by atomistic modelling and high resolution transmission electron microscopy : Structure atomique des domaines d’inversion et joints de grains dans les semiconducteurs wurtzite : modélisation atomistique et microscopie électronique en transmission haute résolution.” 2018. Doctoral Dissertation, Normandie. Accessed July 16, 2019. http://www.theses.fr/2018NORMC252.

MLA Handbook (7th Edition):

Li, Siqian. “The atomic struture of inversion domains and grain boundaries in wurtzite semonconductors : an investigation by atomistic modelling and high resolution transmission electron microscopy : Structure atomique des domaines d’inversion et joints de grains dans les semiconducteurs wurtzite : modélisation atomistique et microscopie électronique en transmission haute résolution.” 2018. Web. 16 Jul 2019.

Vancouver:

Li S. The atomic struture of inversion domains and grain boundaries in wurtzite semonconductors : an investigation by atomistic modelling and high resolution transmission electron microscopy : Structure atomique des domaines d’inversion et joints de grains dans les semiconducteurs wurtzite : modélisation atomistique et microscopie électronique en transmission haute résolution. [Internet] [Doctoral dissertation]. Normandie; 2018. [cited 2019 Jul 16]. Available from: http://www.theses.fr/2018NORMC252.

Council of Science Editors:

Li S. The atomic struture of inversion domains and grain boundaries in wurtzite semonconductors : an investigation by atomistic modelling and high resolution transmission electron microscopy : Structure atomique des domaines d’inversion et joints de grains dans les semiconducteurs wurtzite : modélisation atomistique et microscopie électronique en transmission haute résolution. [Doctoral Dissertation]. Normandie; 2018. Available from: http://www.theses.fr/2018NORMC252

5. ZHANG ZHEN. Elemental Substitution in Lead Zirconate Titanate: A Combined Density Functional Theory and Experimental Method.

Degree: 2009, National University of Singapore

Subjects/Keywords: FIRST PRINCIPLE CALCULATIONS; DEFECT STRUCTURE; FERROELECTRIC; PULSE LASER DEPOSITION; DENSITY FUNCTIONAL THEORY; DOPING EFFECTS

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

APA (6th Edition):

ZHEN, Z. (2009). Elemental Substitution in Lead Zirconate Titanate: A Combined Density Functional Theory and Experimental Method. (Thesis). National University of Singapore. Retrieved from http://scholarbank.nus.edu.sg/handle/10635/16667

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):

ZHEN, ZHANG. “Elemental Substitution in Lead Zirconate Titanate: A Combined Density Functional Theory and Experimental Method.” 2009. Thesis, National University of Singapore. Accessed July 16, 2019. http://scholarbank.nus.edu.sg/handle/10635/16667.

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

MLA Handbook (7th Edition):

ZHEN, ZHANG. “Elemental Substitution in Lead Zirconate Titanate: A Combined Density Functional Theory and Experimental Method.” 2009. Web. 16 Jul 2019.

Vancouver:

ZHEN Z. Elemental Substitution in Lead Zirconate Titanate: A Combined Density Functional Theory and Experimental Method. [Internet] [Thesis]. National University of Singapore; 2009. [cited 2019 Jul 16]. Available from: http://scholarbank.nus.edu.sg/handle/10635/16667.

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

Council of Science Editors:

ZHEN Z. Elemental Substitution in Lead Zirconate Titanate: A Combined Density Functional Theory and Experimental Method. [Thesis]. National University of Singapore; 2009. Available from: http://scholarbank.nus.edu.sg/handle/10635/16667

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

.