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You searched for subject:(nudged elastic band). Showing records 1 – 19 of 19 total matches.

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1. Costa, Davide. Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations : Modélisation du vieillissement thermique d'alliages Fe-Cr par approche Monte Carlo cinétique atomique basé sur calculs DFT.

Degree: Docteur es, Physique, 2012, Université Lille I – Sciences et Technologies

Cette thèse aborde l'étude du vieillissement thermique du système Fe-Cr. Nous avons étudié le mécanisme de diffusion de la lacune dans le cadre de la… (more)

Subjects/Keywords: Nudged elastic band method; Final initial state energy; 620.17

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

APA (6th Edition):

Costa, D. (2012). Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations : Modélisation du vieillissement thermique d'alliages Fe-Cr par approche Monte Carlo cinétique atomique basé sur calculs DFT. (Doctoral Dissertation). Université Lille I – Sciences et Technologies. Retrieved from http://www.theses.fr/2012LIL10037

Chicago Manual of Style (16th Edition):

Costa, Davide. “Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations : Modélisation du vieillissement thermique d'alliages Fe-Cr par approche Monte Carlo cinétique atomique basé sur calculs DFT.” 2012. Doctoral Dissertation, Université Lille I – Sciences et Technologies. Accessed July 23, 2019. http://www.theses.fr/2012LIL10037.

MLA Handbook (7th Edition):

Costa, Davide. “Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations : Modélisation du vieillissement thermique d'alliages Fe-Cr par approche Monte Carlo cinétique atomique basé sur calculs DFT.” 2012. Web. 23 Jul 2019.

Vancouver:

Costa D. Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations : Modélisation du vieillissement thermique d'alliages Fe-Cr par approche Monte Carlo cinétique atomique basé sur calculs DFT. [Internet] [Doctoral dissertation]. Université Lille I – Sciences et Technologies; 2012. [cited 2019 Jul 23]. Available from: http://www.theses.fr/2012LIL10037.

Council of Science Editors:

Costa D. Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations : Modélisation du vieillissement thermique d'alliages Fe-Cr par approche Monte Carlo cinétique atomique basé sur calculs DFT. [Doctoral Dissertation]. Université Lille I – Sciences et Technologies; 2012. Available from: http://www.theses.fr/2012LIL10037


NSYSU

2. Hsu, Wen-chun. Kinetic Monte Carlo Study on the diffusion mechanism of Au cluster on Au Substrate.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2009, NSYSU

 Kinetic Monte Carlo(KMC) algorithm are used to simulate the evolution of Au cluster on the Au substrate . The morphology of the thin film and… (more)

Subjects/Keywords: Nudged Elastic band; Molecular Dynamics; Kinetic Monte Carlo

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APA (6th Edition):

Hsu, W. (2009). Kinetic Monte Carlo Study on the diffusion mechanism of Au cluster on Au Substrate. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0302109-160126

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):

Hsu, Wen-chun. “Kinetic Monte Carlo Study on the diffusion mechanism of Au cluster on Au Substrate.” 2009. Thesis, NSYSU. Accessed July 23, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0302109-160126.

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

MLA Handbook (7th Edition):

Hsu, Wen-chun. “Kinetic Monte Carlo Study on the diffusion mechanism of Au cluster on Au Substrate.” 2009. Web. 23 Jul 2019.

Vancouver:

Hsu W. Kinetic Monte Carlo Study on the diffusion mechanism of Au cluster on Au Substrate. [Internet] [Thesis]. NSYSU; 2009. [cited 2019 Jul 23]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0302109-160126.

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

Council of Science Editors:

Hsu W. Kinetic Monte Carlo Study on the diffusion mechanism of Au cluster on Au Substrate. [Thesis]. NSYSU; 2009. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0302109-160126

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


University of California – San Diego

3. Pirojsirikul, Teerapong. An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation catalyzed by copper-dependent polysaccharide monooxygenases.

Degree: Chemistry, 2017, University of California – San Diego

 An extended QM/MM NWChem/AMBER interface has been developed and implemented to offer additional features in computations within the QM/MM framework. This includes the interface for… (more)

Subjects/Keywords: Chemistry; cellulose; Free energy; Nudged Elastic Band; Optimization; Polysaccharide Monooxygenases; QM/MM

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APA (6th Edition):

Pirojsirikul, T. (2017). An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation catalyzed by copper-dependent polysaccharide monooxygenases. (Thesis). University of California – San Diego. Retrieved from http://www.escholarship.org/uc/item/08z3x8mc

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):

Pirojsirikul, Teerapong. “An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation catalyzed by copper-dependent polysaccharide monooxygenases.” 2017. Thesis, University of California – San Diego. Accessed July 23, 2019. http://www.escholarship.org/uc/item/08z3x8mc.

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

MLA Handbook (7th Edition):

Pirojsirikul, Teerapong. “An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation catalyzed by copper-dependent polysaccharide monooxygenases.” 2017. Web. 23 Jul 2019.

Vancouver:

Pirojsirikul T. An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation catalyzed by copper-dependent polysaccharide monooxygenases. [Internet] [Thesis]. University of California – San Diego; 2017. [cited 2019 Jul 23]. Available from: http://www.escholarship.org/uc/item/08z3x8mc.

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

Council of Science Editors:

Pirojsirikul T. An extended quantum mechanical molecular mechanics NWChem/AMBER interface for estimating free energies and determining reaction paths in catalytic enzymes: Application to cellulose degradation catalyzed by copper-dependent polysaccharide monooxygenases. [Thesis]. University of California – San Diego; 2017. Available from: http://www.escholarship.org/uc/item/08z3x8mc

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


University of Cincinnati

4. Cheerkapally , Raghavender P. Surface-induced structural transformations in titanium nanowires.

Degree: PhD, Engineering and Applied Science: Mechanical Engineering, 2013, University of Cincinnati

  Nanowires have a wide range of applications in nanotechnology and have a great technical importance due to their unique properties and structure. The material… (more)

Subjects/Keywords: Mechanics; molecular dynamics simulation; embedded-atom method; titanium nanowires; surface effects; phase transformations; nudged elastic band method

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APA (6th Edition):

Cheerkapally , R. P. (2013). Surface-induced structural transformations in titanium nanowires. (Doctoral Dissertation). University of Cincinnati. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=ucin1384869599

Chicago Manual of Style (16th Edition):

Cheerkapally , Raghavender P. “Surface-induced structural transformations in titanium nanowires.” 2013. Doctoral Dissertation, University of Cincinnati. Accessed July 23, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1384869599.

MLA Handbook (7th Edition):

Cheerkapally , Raghavender P. “Surface-induced structural transformations in titanium nanowires.” 2013. Web. 23 Jul 2019.

Vancouver:

Cheerkapally RP. Surface-induced structural transformations in titanium nanowires. [Internet] [Doctoral dissertation]. University of Cincinnati; 2013. [cited 2019 Jul 23]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1384869599.

Council of Science Editors:

Cheerkapally RP. Surface-induced structural transformations in titanium nanowires. [Doctoral Dissertation]. University of Cincinnati; 2013. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1384869599


NSYSU

5. Lai, Zhu-Min. Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2016, NSYSU

 In this study, the structure of four ultrathin germanium nanowires (GeNWs) were predicted by big-bang method combined with basin-hopping method and Stillinger-Weber potential. The thermal,… (more)

Subjects/Keywords: molecular dynamics; Li ion; nudged elastic band method; germanium nanowire; density functional theory; Stillinger-Weber potential; basin-hopping method

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APA (6th Edition):

Lai, Z. (2016). Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530

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):

Lai, Zhu-Min. “Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires.” 2016. Thesis, NSYSU. Accessed July 23, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530.

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

MLA Handbook (7th Edition):

Lai, Zhu-Min. “Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires.” 2016. Web. 23 Jul 2019.

Vancouver:

Lai Z. Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires. [Internet] [Thesis]. NSYSU; 2016. [cited 2019 Jul 23]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530.

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

Council of Science Editors:

Lai Z. Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires. [Thesis]. NSYSU; 2016. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530

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


University of Wollongong

6. Sale, Matthew. Large throughput analysis of crystal structures for identification of promising li-ion battery materials.

Degree: MS- Research, 2014, University of Wollongong

  It is a popular research pursuit to improve the properties of rechargeable batteries. The motivation for this research is to make rechargeable batteries more… (more)

Subjects/Keywords: Li-ion batteries; computational materials simulation; bond valence sum map; density functional theory; VASP; Nudged Elastic Band; Ionic conductivity; 3DBVSMAPPER

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APA (6th Edition):

Sale, M. (2014). Large throughput analysis of crystal structures for identification of promising li-ion battery materials. (Masters Thesis). University of Wollongong. Retrieved from 0204 CONDENSED MATTER PHYSICS, 0302 INORGANIC CHEMISTRY, 0306 PHYSICAL CHEMISTRY (INCL. STRUCTURAL), 0307 THEORETICAL AND COMPUTATIONAL CHEMISTRY ; https://ro.uow.edu.au/theses/4139

Chicago Manual of Style (16th Edition):

Sale, Matthew. “Large throughput analysis of crystal structures for identification of promising li-ion battery materials.” 2014. Masters Thesis, University of Wollongong. Accessed July 23, 2019. 0204 CONDENSED MATTER PHYSICS, 0302 INORGANIC CHEMISTRY, 0306 PHYSICAL CHEMISTRY (INCL. STRUCTURAL), 0307 THEORETICAL AND COMPUTATIONAL CHEMISTRY ; https://ro.uow.edu.au/theses/4139.

MLA Handbook (7th Edition):

Sale, Matthew. “Large throughput analysis of crystal structures for identification of promising li-ion battery materials.” 2014. Web. 23 Jul 2019.

Vancouver:

Sale M. Large throughput analysis of crystal structures for identification of promising li-ion battery materials. [Internet] [Masters thesis]. University of Wollongong; 2014. [cited 2019 Jul 23]. Available from: 0204 CONDENSED MATTER PHYSICS, 0302 INORGANIC CHEMISTRY, 0306 PHYSICAL CHEMISTRY (INCL. STRUCTURAL), 0307 THEORETICAL AND COMPUTATIONAL CHEMISTRY ; https://ro.uow.edu.au/theses/4139.

Council of Science Editors:

Sale M. Large throughput analysis of crystal structures for identification of promising li-ion battery materials. [Masters Thesis]. University of Wollongong; 2014. Available from: 0204 CONDENSED MATTER PHYSICS, 0302 INORGANIC CHEMISTRY, 0306 PHYSICAL CHEMISTRY (INCL. STRUCTURAL), 0307 THEORETICAL AND COMPUTATIONAL CHEMISTRY ; https://ro.uow.edu.au/theses/4139


Bowling Green State University

7. Senanayake, Nishan M. Exploring Heusler Alloys as Catalysts for Ammonia Dissociation.

Degree: MS, Physics, 2016, Bowling Green State University

 Heterogeneous catalysis is of a great importance in the energy and environmental industries. One of the most challenging and energetically expensive chemical reactions is the… (more)

Subjects/Keywords: Physics; Solid State Physics; Chemistry; ammonia cracking; catalysts; Density Functional Theory; Nudged Elastic Band Method; NiMnGan; CoCrGe; catalytic activities; dissociation energy of free ammonia

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APA (6th Edition):

Senanayake, N. M. (2016). Exploring Heusler Alloys as Catalysts for Ammonia Dissociation. (Masters Thesis). Bowling Green State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800

Chicago Manual of Style (16th Edition):

Senanayake, Nishan M. “Exploring Heusler Alloys as Catalysts for Ammonia Dissociation.” 2016. Masters Thesis, Bowling Green State University. Accessed July 23, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800.

MLA Handbook (7th Edition):

Senanayake, Nishan M. “Exploring Heusler Alloys as Catalysts for Ammonia Dissociation.” 2016. Web. 23 Jul 2019.

Vancouver:

Senanayake NM. Exploring Heusler Alloys as Catalysts for Ammonia Dissociation. [Internet] [Masters thesis]. Bowling Green State University; 2016. [cited 2019 Jul 23]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800.

Council of Science Editors:

Senanayake NM. Exploring Heusler Alloys as Catalysts for Ammonia Dissociation. [Masters Thesis]. Bowling Green State University; 2016. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1467314800


Penn State University

8. Tiwary, Yogesh. PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY.

Degree: PhD, Chemical Engineering, 2009, Penn State University

 Controlled fabrication of nanostructures is a daunting challenge using conventional techniques. An attractive alternative for achieving this in an economical manner is the use of… (more)

Subjects/Keywords: aluminum; self assembly; directed assembly; homoepitaxy; kinetic monte carlo; first principles; quantum mechanical calculation; ab initio; transition state theory; nudged elastic band; atomic interaction; surface relaxation

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APA (6th Edition):

Tiwary, Y. (2009). PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/10207

Chicago Manual of Style (16th Edition):

Tiwary, Yogesh. “PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY.” 2009. Doctoral Dissertation, Penn State University. Accessed July 23, 2019. https://etda.libraries.psu.edu/catalog/10207.

MLA Handbook (7th Edition):

Tiwary, Yogesh. “PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY.” 2009. Web. 23 Jul 2019.

Vancouver:

Tiwary Y. PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY. [Internet] [Doctoral dissertation]. Penn State University; 2009. [cited 2019 Jul 23]. Available from: https://etda.libraries.psu.edu/catalog/10207.

Council of Science Editors:

Tiwary Y. PREDICTION AND CONTROL OF ATOMIC SELF ASSEMBLY IN Al(110) HOMOEPITAXY. [Doctoral Dissertation]. Penn State University; 2009. Available from: https://etda.libraries.psu.edu/catalog/10207

9. Mantell, Rosemary Genevieve. Accelerated sampling of energy landscapes.

Degree: PhD, 2017, University of Cambridge

 In this project, various computational energy landscape methods were accelerated using graphics processing units (GPUs). Basin-hopping global optimisation was treated using a version of the… (more)

Subjects/Keywords: 660.0285; Energy landscapes; GPUs; Graphics processing units; GPU-acceleration; Basin-hopping global optimisation; Hybrid eigenvector-following; Doubly-nudged elastic band method; Sparse Cholesky factorisation; Sparse Cholesky decomposition; SuiteSparse; AMBER

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APA (6th Edition):

Mantell, R. G. (2017). Accelerated sampling of energy landscapes. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/267990 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725618

Chicago Manual of Style (16th Edition):

Mantell, Rosemary Genevieve. “Accelerated sampling of energy landscapes.” 2017. Doctoral Dissertation, University of Cambridge. Accessed July 23, 2019. https://www.repository.cam.ac.uk/handle/1810/267990 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725618.

MLA Handbook (7th Edition):

Mantell, Rosemary Genevieve. “Accelerated sampling of energy landscapes.” 2017. Web. 23 Jul 2019.

Vancouver:

Mantell RG. Accelerated sampling of energy landscapes. [Internet] [Doctoral dissertation]. University of Cambridge; 2017. [cited 2019 Jul 23]. Available from: https://www.repository.cam.ac.uk/handle/1810/267990 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725618.

Council of Science Editors:

Mantell RG. Accelerated sampling of energy landscapes. [Doctoral Dissertation]. University of Cambridge; 2017. Available from: https://www.repository.cam.ac.uk/handle/1810/267990 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.725618


University of Cambridge

10. Mantell, Rosemary Genevieve. Accelerated sampling of energy landscapes .

Degree: 2017, University of Cambridge

 In this project, various computational energy landscape methods were accelerated using graphics processing units (GPUs). Basin-hopping global optimisation was treated using a version of the… (more)

Subjects/Keywords: Energy landscapes; GPUs; Graphics processing units; GPU-acceleration; Basin-hopping global optimisation; Hybrid eigenvector-following; Doubly-nudged elastic band method; Sparse Cholesky factorisation; Sparse Cholesky decomposition; SuiteSparse; AMBER

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

APA (6th Edition):

Mantell, R. G. (2017). Accelerated sampling of energy landscapes . (Thesis). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/267990

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):

Mantell, Rosemary Genevieve. “Accelerated sampling of energy landscapes .” 2017. Thesis, University of Cambridge. Accessed July 23, 2019. https://www.repository.cam.ac.uk/handle/1810/267990.

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

MLA Handbook (7th Edition):

Mantell, Rosemary Genevieve. “Accelerated sampling of energy landscapes .” 2017. Web. 23 Jul 2019.

Vancouver:

Mantell RG. Accelerated sampling of energy landscapes . [Internet] [Thesis]. University of Cambridge; 2017. [cited 2019 Jul 23]. Available from: https://www.repository.cam.ac.uk/handle/1810/267990.

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

Council of Science Editors:

Mantell RG. Accelerated sampling of energy landscapes . [Thesis]. University of Cambridge; 2017. Available from: https://www.repository.cam.ac.uk/handle/1810/267990

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

11. Warnick, Keith Hyrum. Computational Modeling of Atomistic Dynamics in Semiconductors and Molecular Sensors.

Degree: PhD, Physics, 2013, Vanderbilt University

 Density functional theory (DFT) is a landmark development in theoretical condensed matter physics that continues to be a powerful tool for exploring the behavior and… (more)

Subjects/Keywords: density functional theory; AlGaN; VO2; vacancy; catalyst; nudged elastic band

…final states may be found. 1.4. Nudged Elastic Band Method One commonly used implementation… …profile is Nudged Elastic Band (NEB).12,13 An illustrative schematic of this approach… …through the saddle point. 14 Figure 1.1: Schematic of the Nudged Elastic Band method for… …activation barrier. 15 One refinement to this method is the Climbing Nudged Elastic Band (… …such as the Ga and Al atoms circled. 24 2.2 Nudged elastic band method, strain and… 

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APA (6th Edition):

Warnick, K. H. (2013). Computational Modeling of Atomistic Dynamics in Semiconductors and Molecular Sensors. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://etd.library.vanderbilt.edu/available/etd-11252013-113845/ ;

Chicago Manual of Style (16th Edition):

Warnick, Keith Hyrum. “Computational Modeling of Atomistic Dynamics in Semiconductors and Molecular Sensors.” 2013. Doctoral Dissertation, Vanderbilt University. Accessed July 23, 2019. http://etd.library.vanderbilt.edu/available/etd-11252013-113845/ ;.

MLA Handbook (7th Edition):

Warnick, Keith Hyrum. “Computational Modeling of Atomistic Dynamics in Semiconductors and Molecular Sensors.” 2013. Web. 23 Jul 2019.

Vancouver:

Warnick KH. Computational Modeling of Atomistic Dynamics in Semiconductors and Molecular Sensors. [Internet] [Doctoral dissertation]. Vanderbilt University; 2013. [cited 2019 Jul 23]. Available from: http://etd.library.vanderbilt.edu/available/etd-11252013-113845/ ;.

Council of Science Editors:

Warnick KH. Computational Modeling of Atomistic Dynamics in Semiconductors and Molecular Sensors. [Doctoral Dissertation]. Vanderbilt University; 2013. Available from: http://etd.library.vanderbilt.edu/available/etd-11252013-113845/ ;


University of Illinois – Urbana-Champaign

12. Gorai, Prashun. Surface-mediated mechanisms for defect engineering in metal oxides.

Degree: PhD, 0300, 2014, University of Illinois – Urbana-Champaign

 The types, concentrations and spatial distributions of solid point defects such as vacancies and interstitial atoms influence the performance of metal oxides in gas sensing,… (more)

Subjects/Keywords: defect engineering; Metal oxides; zinc oxide; titanium dioxide; oxygen interstitial; oxygen diffusion; isotope gas-solid exchange; density functional theory; climbing image nudged elastic band

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APA (6th Edition):

Gorai, P. (2014). Surface-mediated mechanisms for defect engineering in metal oxides. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/50600

Chicago Manual of Style (16th Edition):

Gorai, Prashun. “Surface-mediated mechanisms for defect engineering in metal oxides.” 2014. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed July 23, 2019. http://hdl.handle.net/2142/50600.

MLA Handbook (7th Edition):

Gorai, Prashun. “Surface-mediated mechanisms for defect engineering in metal oxides.” 2014. Web. 23 Jul 2019.

Vancouver:

Gorai P. Surface-mediated mechanisms for defect engineering in metal oxides. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2014. [cited 2019 Jul 23]. Available from: http://hdl.handle.net/2142/50600.

Council of Science Editors:

Gorai P. Surface-mediated mechanisms for defect engineering in metal oxides. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2014. Available from: http://hdl.handle.net/2142/50600


University of Illinois – Urbana-Champaign

13. Reich, Jason. Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects.

Degree: PhD, 0337, 2014, University of Illinois – Urbana-Champaign

 With their high capacity, light-metal hydrides – like MgH2 – remain under scrutiny as reversible H-storage materials. A key question persists: Is there a means… (more)

Subjects/Keywords: hydrogen storage; thermodynamics; kinetics; magnesium hydride (MgH2); size effect; hydrogen; H2; desorption; catalysis; magnesium hydride defects; rutile semi-infinite surface; magnesium hydride nanocluster; Mg31H62; nudged elastic band; moment transition nudged elastic band; reversible H-storage; reversible H2 storage; reversible hydrogen storage; density functional theory (DFT); semi-infinite stepped rutile (110) surface; semi-infinite stepped surface; semi-infinite stepped magnesium hydride (MgH2) surface; activation energy; transition state; metal hydride; hydrogen desorption mechanism; H2 desorption mechanism; hydrogen desorption; H2 desorption

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

APA (6th Edition):

Reich, J. (2014). Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/46805

Chicago Manual of Style (16th Edition):

Reich, Jason. “Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects.” 2014. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed July 23, 2019. http://hdl.handle.net/2142/46805.

MLA Handbook (7th Edition):

Reich, Jason. “Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects.” 2014. Web. 23 Jul 2019.

Vancouver:

Reich J. Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2014. [cited 2019 Jul 23]. Available from: http://hdl.handle.net/2142/46805.

Council of Science Editors:

Reich J. Thermodynamics and kinetics of hydrogen storage in magnesium hydride: a theoretical study of catalyst-dopant, defect, and size effects. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2014. Available from: http://hdl.handle.net/2142/46805

14. Narayanan, Sankar. Atomistic and multiscale modeling of plasticity in irradiated metals.

Degree: PhD, Mechanical Engineering, 2014, Georgia Tech

 Irradiation induces a high concentration of defects in the structural materials of nuclear reactors, which are typically of body-centered cubic Iron (BCC Fe) and its… (more)

Subjects/Keywords: Metal plasticity; Multiscale modeling; Atomistic modeling; Molecular dynamics; Solid mechanics; Irradiation damage; Nudged elastic band method

…NEB Nudged elastic band method MEP Minimum energy path AFM Atomic force microscopy SEM… …conducted using atomistic Nudged Elastic Band method. Stress-dependent activation energies and… …irradiated xv metals. Nudged elastic band method calculations are carried out to estimate the… …x28;MD) , Nudged Elastic Band method, and coarse-grained Crystal Plasticity modeling… …potential and the Nudged Elastic Band method, to predict the atomistic saddle-point state of 1 / 2… 

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APA (6th Edition):

Narayanan, S. (2014). Atomistic and multiscale modeling of plasticity in irradiated metals. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/53004

Chicago Manual of Style (16th Edition):

Narayanan, Sankar. “Atomistic and multiscale modeling of plasticity in irradiated metals.” 2014. Doctoral Dissertation, Georgia Tech. Accessed July 23, 2019. http://hdl.handle.net/1853/53004.

MLA Handbook (7th Edition):

Narayanan, Sankar. “Atomistic and multiscale modeling of plasticity in irradiated metals.” 2014. Web. 23 Jul 2019.

Vancouver:

Narayanan S. Atomistic and multiscale modeling of plasticity in irradiated metals. [Internet] [Doctoral dissertation]. Georgia Tech; 2014. [cited 2019 Jul 23]. Available from: http://hdl.handle.net/1853/53004.

Council of Science Editors:

Narayanan S. Atomistic and multiscale modeling of plasticity in irradiated metals. [Doctoral Dissertation]. Georgia Tech; 2014. Available from: http://hdl.handle.net/1853/53004

15. Sheppard, Daniel Glen. Methods for calculating chemical properties in the condensed phase.

Degree: Chemistry and Biochemistry, 2010, University of Texas – Austin

 With advancements in computer technology and processing power, the ability to examine chemical systems using theory continues to be more practicable. Using ab initio methods,… (more)

Subjects/Keywords: Transition state finding; Nudged elastic band; Alchemical derivatives; Rational compound design; Hydrogen diffusion

…Finding Minimum Energy Paths Paths to which the nudged elastic band converges… …Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . Nudged Elastic Band Method… …Doubly Nudged Elastic Band . . . . . . . . . . . String Method… …3. Paths to which the nudged elastic band converges Abstract… …2.4 2.5 2.6 2.7 2.8 2.9 2.10 2.11 2.12 2.13 Nudged elastic band… 

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APA (6th Edition):

Sheppard, D. G. (2010). Methods for calculating chemical properties in the condensed phase. (Thesis). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/ETD-UT-2010-12-2179

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):

Sheppard, Daniel Glen. “Methods for calculating chemical properties in the condensed phase.” 2010. Thesis, University of Texas – Austin. Accessed July 23, 2019. http://hdl.handle.net/2152/ETD-UT-2010-12-2179.

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

MLA Handbook (7th Edition):

Sheppard, Daniel Glen. “Methods for calculating chemical properties in the condensed phase.” 2010. Web. 23 Jul 2019.

Vancouver:

Sheppard DG. Methods for calculating chemical properties in the condensed phase. [Internet] [Thesis]. University of Texas – Austin; 2010. [cited 2019 Jul 23]. Available from: http://hdl.handle.net/2152/ETD-UT-2010-12-2179.

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

Council of Science Editors:

Sheppard DG. Methods for calculating chemical properties in the condensed phase. [Thesis]. University of Texas – Austin; 2010. Available from: http://hdl.handle.net/2152/ETD-UT-2010-12-2179

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


Université de Lorraine

16. Meier, Matthias. Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes : Influence of chemical bonding on surface structures of complex metallic alloys.

Degree: Docteur es, Sciences des matériaux, 2015, Université de Lorraine

Un alliage métallique complexe est un intermétallique dont la maille est constituée d'un nombre important d'atomes et dont la structure peut être souvent décrite comme… (more)

Subjects/Keywords: Alliage Métallique Complexe; Al5Co2; Surface; LEED (diffraction d'électrons lents); STM (microscopie à effet tunnel); DFT (théorie de la fonctionnelle de la densité); Semi-Hydrogénation; Adsorption; NEB (optimisation du chemin d'énergie); Complex Metallic Alloy; Al5Co2; Surface; LEED (low energy electron diffraction); STM (scanning tunneling microscopy); DFT (density functional theory); Semi-Hydrogenation; Adsorption; NEB (nudged elastic band); 530.417; 546.3

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APA (6th Edition):

Meier, M. (2015). Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes : Influence of chemical bonding on surface structures of complex metallic alloys. (Doctoral Dissertation). Université de Lorraine. Retrieved from http://www.theses.fr/2015LORR0257

Chicago Manual of Style (16th Edition):

Meier, Matthias. “Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes : Influence of chemical bonding on surface structures of complex metallic alloys.” 2015. Doctoral Dissertation, Université de Lorraine. Accessed July 23, 2019. http://www.theses.fr/2015LORR0257.

MLA Handbook (7th Edition):

Meier, Matthias. “Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes : Influence of chemical bonding on surface structures of complex metallic alloys.” 2015. Web. 23 Jul 2019.

Vancouver:

Meier M. Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes : Influence of chemical bonding on surface structures of complex metallic alloys. [Internet] [Doctoral dissertation]. Université de Lorraine; 2015. [cited 2019 Jul 23]. Available from: http://www.theses.fr/2015LORR0257.

Council of Science Editors:

Meier M. Influence de la liaison chimique sur la structure des surfaces d'alliages métalliques complexes : Influence of chemical bonding on surface structures of complex metallic alloys. [Doctoral Dissertation]. Université de Lorraine; 2015. Available from: http://www.theses.fr/2015LORR0257


Rice University

17. Kabbani, Mohamad. Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution.

Degree: PhD, Engineering, 2016, Rice University

 In its first part, this thesis deals with ambient mechanochemical solid-state reactions of differently functionalized multiple walled carbon nanotubes (MWCNTs) while in its second part… (more)

Subjects/Keywords: CNT Carbon Nanotube; SWCNT Single-Walled Carbon Nanotube; MWCNT Multiple-Walled Carbon Nanotube; DMF N, N-dimethylformamide; MOF Metal organic frameworks; CVD Carbon Vapor Deposition; MCR Mechanochemical Reaction; DSSC Dye-Sensitized Solar Cell; SEM Scanning Electron Microscopy; TEM Transmission Electron Microscopy; ATR-IR Attenuated Total reflectance IR spectroscopy; TGA Thermal Gravimetric Analysis; DTA Differential Thermal Analysis; XPS X-ray Photoelectron Spectroscopy; XRD X-Ray Diffraction; DFT Density Function Theory; NEB Nudged Elastic Band; ReaxFF Reactive Force Field

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APA (6th Edition):

Kabbani, M. (2016). Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/96241

Chicago Manual of Style (16th Edition):

Kabbani, Mohamad. “Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution.” 2016. Doctoral Dissertation, Rice University. Accessed July 23, 2019. http://hdl.handle.net/1911/96241.

MLA Handbook (7th Edition):

Kabbani, Mohamad. “Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution.” 2016. Web. 23 Jul 2019.

Vancouver:

Kabbani M. Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution. [Internet] [Doctoral dissertation]. Rice University; 2016. [cited 2019 Jul 23]. Available from: http://hdl.handle.net/1911/96241.

Council of Science Editors:

Kabbani M. Ambient mechanochemical solid-state reactions of carbon nanotubes and their reactions via covalent coordinate bond in solution. [Doctoral Dissertation]. Rice University; 2016. Available from: http://hdl.handle.net/1911/96241

18. Lim, Dong Hee. Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron.

Degree: PhD, Environmental Engineering, 2008, University of Michigan

 This study investigated the adsorption and dissociation of perchloroethene (PCE), trichloroethene (TCE), and cis-dichloroethene (cis-DCE) on zerovalent iron. The mechanisms by which iron decomposes chlorinated… (more)

Subjects/Keywords: Dechlorination Mechanism of Reductive Beta-elimination; Density Functional Theory; Chloroethenes: Perchloroethene (PCE), Trichloroethene (TCE), and Cis-dichloroethene (Cis-DCE); Zerovalent Iron; Climbing Image Nudged Elastic Band (CI-NEB) Method; Activation Energies for Dechlorination of Chloroethenes; Civil and Environmental Engineering; Engineering

…x28;110) for the adsorption of all three chloroethenes. The climbing image nudged elastic… …band (CI-NEB) method with the periodic DFT and the GGA was employed to calculate… 

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APA (6th Edition):

Lim, D. H. (2008). Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/61730

Chicago Manual of Style (16th Edition):

Lim, Dong Hee. “Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron.” 2008. Doctoral Dissertation, University of Michigan. Accessed July 23, 2019. http://hdl.handle.net/2027.42/61730.

MLA Handbook (7th Edition):

Lim, Dong Hee. “Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron.” 2008. Web. 23 Jul 2019.

Vancouver:

Lim DH. Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron. [Internet] [Doctoral dissertation]. University of Michigan; 2008. [cited 2019 Jul 23]. Available from: http://hdl.handle.net/2027.42/61730.

Council of Science Editors:

Lim DH. Density Functional Theory Studies on the Relative Reactivity of Chloroethenes on Zerovalent Iron. [Doctoral Dissertation]. University of Michigan; 2008. Available from: http://hdl.handle.net/2027.42/61730

19. Houwaart, Torsten. Cobalt porphyrins on coinage metal surfaces - adsorption and template properties : Porphyrine de cobalt dans surfaces métalliques - propriété d’adsorption et de template.

Degree: Docteur es, Chimie, 2014, Lyon, École normale supérieure

Cette thèse est une étude théorique sur la interface de porphyrine de cobalt avec des surfaces métalliques avec le code VASP DFT. Le cadre DFT… (more)

Subjects/Keywords: Porphyrine de Cobalt; CoTPP; Pophyrine; Microscope à effet tunnel; STM; Théorie de la fonctionnelle de la densité; DFT; Surfaces métalliques; Adsorption; Templates; Étude théorique; Interface métal molécule; VASP; JBardeen; Programme Java; Site d'adsorption; Géométrie d'adsorption; Correction de dispersion; Xc-fonctionnel; D2; Grimmes potentiel; Grimmes D2; Structure électronique; Cu(111); Ag(111); Fe adatome; Site de liaison; Moment magnétique; Couplage magnétique; Dynamique de commutation; NEB; Analyse de vibration; Analyse de charge Bader; PDOS; Cobalt-Tetra-Phenyl-Porphyrin; CoTPP; Porphyrins; Scanning Tunneling Microscopy; STM; Density Functional Theory; DFT; Coinage metal surfaces; Adsorption; Templating; Theoretical study; Molecule metal interface; VASP; JBardeen; Java program; Adsorption site; Adsorption geometry; Xc-functional; Dispersion correction; D2; Grimmes potential; Grimmes D2; Electronic structure; Cu(111); Ag(111); Fe adatom; Binding site; Magnetic moment; Magnetic coupling; Switching dynamics; NEB; Nudged Elastic Band; Vibrational analysis; Bader charge analysis; PDOS; Projected Density of States

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APA (6th Edition):

Houwaart, T. (2014). Cobalt porphyrins on coinage metal surfaces - adsorption and template properties : Porphyrine de cobalt dans surfaces métalliques - propriété d’adsorption et de template. (Doctoral Dissertation). Lyon, École normale supérieure. Retrieved from http://www.theses.fr/2014ENSL0927

Chicago Manual of Style (16th Edition):

Houwaart, Torsten. “Cobalt porphyrins on coinage metal surfaces - adsorption and template properties : Porphyrine de cobalt dans surfaces métalliques - propriété d’adsorption et de template.” 2014. Doctoral Dissertation, Lyon, École normale supérieure. Accessed July 23, 2019. http://www.theses.fr/2014ENSL0927.

MLA Handbook (7th Edition):

Houwaart, Torsten. “Cobalt porphyrins on coinage metal surfaces - adsorption and template properties : Porphyrine de cobalt dans surfaces métalliques - propriété d’adsorption et de template.” 2014. Web. 23 Jul 2019.

Vancouver:

Houwaart T. Cobalt porphyrins on coinage metal surfaces - adsorption and template properties : Porphyrine de cobalt dans surfaces métalliques - propriété d’adsorption et de template. [Internet] [Doctoral dissertation]. Lyon, École normale supérieure; 2014. [cited 2019 Jul 23]. Available from: http://www.theses.fr/2014ENSL0927.

Council of Science Editors:

Houwaart T. Cobalt porphyrins on coinage metal surfaces - adsorption and template properties : Porphyrine de cobalt dans surfaces métalliques - propriété d’adsorption et de template. [Doctoral Dissertation]. Lyon, École normale supérieure; 2014. Available from: http://www.theses.fr/2014ENSL0927

.