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You searched for subject:(Ab initio molecular dynamics). Showing records 1 – 30 of 47502 total matches.

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Louisiana State University

1. McKenzie, Matthew Edward. Computational studies on fatty acid synthesis: from mechanisms to drug design.

Degree: PhD, Chemistry, 2009, Louisiana State University

 The first committed steps of the Fatty Acid synthesis pathway involves the de/carboxylation reactions of biotin. By understanding this step, potential novel antimicrobial agents could… (more)

Subjects/Keywords: molecular dynamics; drug design; ab initio; reactions

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APA (6th Edition):

McKenzie, M. E. (2009). Computational studies on fatty acid synthesis: from mechanisms to drug design. (Doctoral Dissertation). Louisiana State University. Retrieved from etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998

Chicago Manual of Style (16th Edition):

McKenzie, Matthew Edward. “Computational studies on fatty acid synthesis: from mechanisms to drug design.” 2009. Doctoral Dissertation, Louisiana State University. Accessed January 21, 2020. etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998.

MLA Handbook (7th Edition):

McKenzie, Matthew Edward. “Computational studies on fatty acid synthesis: from mechanisms to drug design.” 2009. Web. 21 Jan 2020.

Vancouver:

McKenzie ME. Computational studies on fatty acid synthesis: from mechanisms to drug design. [Internet] [Doctoral dissertation]. Louisiana State University; 2009. [cited 2020 Jan 21]. Available from: etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998.

Council of Science Editors:

McKenzie ME. Computational studies on fatty acid synthesis: from mechanisms to drug design. [Doctoral Dissertation]. Louisiana State University; 2009. Available from: etd-06112009-104535 ; https://digitalcommons.lsu.edu/gradschool_dissertations/1998


Johannes Gutenberg Universität Mainz

2. Wendler, Katharina. Ionic liquids in a multiscale study.

Degree: 2012, Johannes Gutenberg Universität Mainz

Trotz des hohen Interesse an Ionischen Flüssigkeiten wird das zielgerichtete Design und die Anwendung Ionischer Flüssigkeiten durch fehlendes grundlegendes Verständnis erschwert. Deshalb wurde die Balance… (more)

Subjects/Keywords: Ionische Fluessigkeiten, ab-initio-Molekulardynamik; ionic liquids, ab-initio molecular dynamics; Chemistry and allied sciences

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APA (6th Edition):

Wendler, K. (2012). Ionic liquids in a multiscale study. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2012/3075/

Chicago Manual of Style (16th Edition):

Wendler, Katharina. “Ionic liquids in a multiscale study.” 2012. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed January 21, 2020. http://ubm.opus.hbz-nrw.de/volltexte/2012/3075/.

MLA Handbook (7th Edition):

Wendler, Katharina. “Ionic liquids in a multiscale study.” 2012. Web. 21 Jan 2020.

Vancouver:

Wendler K. Ionic liquids in a multiscale study. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2012. [cited 2020 Jan 21]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2012/3075/.

Council of Science Editors:

Wendler K. Ionic liquids in a multiscale study. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2012. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2012/3075/


University of Illinois – Chicago

3. Sen, Soumyo. Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine.

Degree: 2018, University of Illinois – Chicago

 In this thesis, we use quantum and classical methods to precisely model nanoscale materials on their own and in contact with biological components (nanomedicines). Most… (more)

Subjects/Keywords: Nanoparticles; Micelles; Classical molecular dynamics simulations; Ab initio calculations; Forcefield parameters

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APA (6th Edition):

Sen, S. (2018). Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine. (Thesis). University of Illinois – Chicago. Retrieved from http://hdl.handle.net/10027/22963

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):

Sen, Soumyo. “Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine.” 2018. Thesis, University of Illinois – Chicago. Accessed January 21, 2020. http://hdl.handle.net/10027/22963.

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

MLA Handbook (7th Edition):

Sen, Soumyo. “Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine.” 2018. Web. 21 Jan 2020.

Vancouver:

Sen S. Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine. [Internet] [Thesis]. University of Illinois – Chicago; 2018. [cited 2020 Jan 21]. Available from: http://hdl.handle.net/10027/22963.

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

Council of Science Editors:

Sen S. Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine. [Thesis]. University of Illinois – Chicago; 2018. Available from: http://hdl.handle.net/10027/22963

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


Johannes Gutenberg Universität Mainz

4. Luduena, Guillermo Andres. Ab-initio study of hydrogen technology materials for hydrogen storage and proton conduction.

Degree: 2011, Johannes Gutenberg Universität Mainz

This dissertation deals with two specific aspects of a potential hydrogen-based energy economy, namely the problems of energy storage and energy conversion. In order to… (more)

Subjects/Keywords: ab-initio Molekulardynamik Simulationen, chemische Wasserstoffspeicherung, Anhydride Protonenleitung; ab-initio molecular dynamics simulations, chemical hydrogen storage, anhydride proton conduction; Physics

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APA (6th Edition):

Luduena, G. A. (2011). Ab-initio study of hydrogen technology materials for hydrogen storage and proton conduction. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2011/2867/

Chicago Manual of Style (16th Edition):

Luduena, Guillermo Andres. “Ab-initio study of hydrogen technology materials for hydrogen storage and proton conduction.” 2011. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed January 21, 2020. http://ubm.opus.hbz-nrw.de/volltexte/2011/2867/.

MLA Handbook (7th Edition):

Luduena, Guillermo Andres. “Ab-initio study of hydrogen technology materials for hydrogen storage and proton conduction.” 2011. Web. 21 Jan 2020.

Vancouver:

Luduena GA. Ab-initio study of hydrogen technology materials for hydrogen storage and proton conduction. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2011. [cited 2020 Jan 21]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2011/2867/.

Council of Science Editors:

Luduena GA. Ab-initio study of hydrogen technology materials for hydrogen storage and proton conduction. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2011. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2011/2867/


Freie Universität Berlin

5. Elgabarty, Hossam. Untersuchung der Struktur und Dynamik von ungeordneten Systemen mit Molekulardynamik-Simulationen und ab-initio-Magnetresonanz.

Degree: 2013, Freie Universität Berlin

 In dieser Doktorarbeit wurden eine Reihe von Studien durchgeführt, welche alle ein gemeinsames Thema haben: es ist die Kombination von (ab initio) MD Simulationen mit… (more)

Subjects/Keywords: Molecular Dynamics Simulations; ab initio MD; Hybrid QM/MM; ab initio Magnetic Resonance; ab initio EPR lineshape; 500 Naturwissenschaften und Mathematik::540 Chemie; 500 Naturwissenschaften und Mathematik::530 Physik

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APA (6th Edition):

Elgabarty, H. (2013). Untersuchung der Struktur und Dynamik von ungeordneten Systemen mit Molekulardynamik-Simulationen und ab-initio-Magnetresonanz. (Thesis). Freie Universität Berlin. Retrieved from http://dx.doi.org/10.17169/refubium-4753

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):

Elgabarty, Hossam. “Untersuchung der Struktur und Dynamik von ungeordneten Systemen mit Molekulardynamik-Simulationen und ab-initio-Magnetresonanz.” 2013. Thesis, Freie Universität Berlin. Accessed January 21, 2020. http://dx.doi.org/10.17169/refubium-4753.

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

MLA Handbook (7th Edition):

Elgabarty, Hossam. “Untersuchung der Struktur und Dynamik von ungeordneten Systemen mit Molekulardynamik-Simulationen und ab-initio-Magnetresonanz.” 2013. Web. 21 Jan 2020.

Vancouver:

Elgabarty H. Untersuchung der Struktur und Dynamik von ungeordneten Systemen mit Molekulardynamik-Simulationen und ab-initio-Magnetresonanz. [Internet] [Thesis]. Freie Universität Berlin; 2013. [cited 2020 Jan 21]. Available from: http://dx.doi.org/10.17169/refubium-4753.

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

Council of Science Editors:

Elgabarty H. Untersuchung der Struktur und Dynamik von ungeordneten Systemen mit Molekulardynamik-Simulationen und ab-initio-Magnetresonanz. [Thesis]. Freie Universität Berlin; 2013. Available from: http://dx.doi.org/10.17169/refubium-4753

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


Uniwersytet im. Adama Mickiewicza w Poznaniu

6. Tomecka, Daria M. Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet .

Degree: 2011, Uniwersytet im. Adama Mickiewicza w Poznaniu

 The following thesis is devoted to determination of structural, dynamical and new melting properties of twodimensional classical Coulomb clusters and electronic and magnetic properties of… (more)

Subjects/Keywords: 2d classical Coulomb clusters; melting; molecular dynamics; cr-based molecular; ab-initio/dft modelling

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APA (6th Edition):

Tomecka, D. M. (2011). Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet . (Doctoral Dissertation). Uniwersytet im. Adama Mickiewicza w Poznaniu. Retrieved from http://hdl.handle.net/10593/951

Chicago Manual of Style (16th Edition):

Tomecka, Daria M. “Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet .” 2011. Doctoral Dissertation, Uniwersytet im. Adama Mickiewicza w Poznaniu. Accessed January 21, 2020. http://hdl.handle.net/10593/951.

MLA Handbook (7th Edition):

Tomecka, Daria M. “Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet .” 2011. Web. 21 Jan 2020.

Vancouver:

Tomecka DM. Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet . [Internet] [Doctoral dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2011. [cited 2020 Jan 21]. Available from: http://hdl.handle.net/10593/951.

Council of Science Editors:

Tomecka DM. Molecular dynamics and ab-initio modelling of ring-like classical Coulomb clusters and cr-based molecular magnet . [Doctoral Dissertation]. Uniwersytet im. Adama Mickiewicza w Poznaniu; 2011. Available from: http://hdl.handle.net/10593/951


University of Illinois – Urbana-Champaign

7. Ong, Mitchell T. The photochemical and mechanochemical ring opening of cyclobutene from first principles.

Degree: PhD, 0335, 2010, University of Illinois – Urbana-Champaign

 A textbook example of a pericyclic reaction is the electrocyclic ring opening of cyclobutene. The stereochemical outcome of this reaction can typically be predicted using… (more)

Subjects/Keywords: Theoretical Chemistry; Cyclobutene; Mechanochemistry; Photochemistry; Woodward-Hoffmann Rules; Ab Initio Molecular Dynamics

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APA (6th Edition):

Ong, M. T. (2010). The photochemical and mechanochemical ring opening of cyclobutene from first principles. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/15509

Chicago Manual of Style (16th Edition):

Ong, Mitchell T. “The photochemical and mechanochemical ring opening of cyclobutene from first principles.” 2010. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed January 21, 2020. http://hdl.handle.net/2142/15509.

MLA Handbook (7th Edition):

Ong, Mitchell T. “The photochemical and mechanochemical ring opening of cyclobutene from first principles.” 2010. Web. 21 Jan 2020.

Vancouver:

Ong MT. The photochemical and mechanochemical ring opening of cyclobutene from first principles. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2010. [cited 2020 Jan 21]. Available from: http://hdl.handle.net/2142/15509.

Council of Science Editors:

Ong MT. The photochemical and mechanochemical ring opening of cyclobutene from first principles. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2010. Available from: http://hdl.handle.net/2142/15509


University of Oxford

8. More, Joshua N. Algorithms and computer code for ab initio path integral molecular dynamics simulations.

Degree: PhD, 2015, University of Oxford

 This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear quantum effects in ab initio electronic structure calculations of condensed… (more)

Subjects/Keywords: 530.12; ab initio path integral molecular dynamics; density functional theory; PIMD; Constant pressure simulations; AIPIMD

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APA (6th Edition):

More, J. N. (2015). Algorithms and computer code for ab initio path integral molecular dynamics simulations. (Doctoral Dissertation). University of Oxford. Retrieved from https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.712047

Chicago Manual of Style (16th Edition):

More, Joshua N. “Algorithms and computer code for ab initio path integral molecular dynamics simulations.” 2015. Doctoral Dissertation, University of Oxford. Accessed January 21, 2020. https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.712047.

MLA Handbook (7th Edition):

More, Joshua N. “Algorithms and computer code for ab initio path integral molecular dynamics simulations.” 2015. Web. 21 Jan 2020.

Vancouver:

More JN. Algorithms and computer code for ab initio path integral molecular dynamics simulations. [Internet] [Doctoral dissertation]. University of Oxford; 2015. [cited 2020 Jan 21]. Available from: https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.712047.

Council of Science Editors:

More JN. Algorithms and computer code for ab initio path integral molecular dynamics simulations. [Doctoral Dissertation]. University of Oxford; 2015. Available from: https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.712047


University of New South Wales

9. Hamilton, Nicholas. Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme.

Degree: Materials Science & Engineering, 2017, University of New South Wales

 This thesis presents the details of a blended quantum molecular dynamics scheme, utilizing both the canonical (NVT) and isobaric-isothermal (NPT) ensembles, where the number of… (more)

Subjects/Keywords: Simulation methods; Ab initio molecular dynamics; Zirconium based metallic glasses; Canonical ensemble; Isobaric-isothermal ensemble

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APA (6th Edition):

Hamilton, N. (2017). Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme. (Doctoral Dissertation). University of New South Wales. Retrieved from http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true

Chicago Manual of Style (16th Edition):

Hamilton, Nicholas. “Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme.” 2017. Doctoral Dissertation, University of New South Wales. Accessed January 21, 2020. http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true.

MLA Handbook (7th Edition):

Hamilton, Nicholas. “Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme.” 2017. Web. 21 Jan 2020.

Vancouver:

Hamilton N. Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme. [Internet] [Doctoral dissertation]. University of New South Wales; 2017. [cited 2020 Jan 21]. Available from: http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true.

Council of Science Editors:

Hamilton N. Simulating ZrTiCuAl Based Metallic Glasses Under Conditions Governed by Quantum Molecular Dynamics After Implementing an NPT/NVT Blended Scheme. [Doctoral Dissertation]. University of New South Wales; 2017. Available from: http://handle.unsw.edu.au/1959.4/58598 ; https://unsworks.unsw.edu.au/fapi/datastream/unsworks:46353/SOURCE02?view=true


Brigham Young University

10. Asthana, Abhishek. Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds.

Degree: PhD, 2012, Brigham Young University

  The present work demonstrates the application of molecular simulations (MD) in two different areas: proton transport in bulk water and estimation of the dipole… (more)

Subjects/Keywords: Molecular Dynamics Simulation; water; modeling; ion; electrolyte; proton transfer; dipole; SIESTA; dipole moment; conformations; ab initio molecular dynamics; Gaussian; Chemical Engineering

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APA (6th Edition):

Asthana, A. (2012). Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds. (Doctoral Dissertation). Brigham Young University. Retrieved from https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=4388&context=etd

Chicago Manual of Style (16th Edition):

Asthana, Abhishek. “Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds.” 2012. Doctoral Dissertation, Brigham Young University. Accessed January 21, 2020. https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=4388&context=etd.

MLA Handbook (7th Edition):

Asthana, Abhishek. “Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds.” 2012. Web. 21 Jan 2020.

Vancouver:

Asthana A. Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds. [Internet] [Doctoral dissertation]. Brigham Young University; 2012. [cited 2020 Jan 21]. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=4388&context=etd.

Council of Science Editors:

Asthana A. Model Development and Application of Molecular Simulations for the Study of Proton Transport in Bulk Water and for the Prediction of Dipole Moments of Organic Compounds. [Doctoral Dissertation]. Brigham Young University; 2012. Available from: https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=4388&context=etd

11. Pham, Thanh Tung. Multiscale modelling and simulation of slip boundary conditions at fluid-solid interfaces : Modélisation multi-échelle et simulations de conditions de glissement dynamique sur des interfaces fluide-solide.

Degree: Docteur es, Mécanique des fluides, 2013, Université Paris-Est

 Dans la plupart des applications concernant un fluide s'écoulant sur une surface solide, la condition de non-glissement est largement utilisée car elle est simple et… (more)

Subjects/Keywords: Simulations de dynamique moléculaire; Calculs ab-initio; Microfluidique; Effets de glissement; Coefficients d'accommodation; Scattering kernel; Molecular dynamics simulations; Ab-initio calculation; Microfluidics; Slip effect; Accommodation coefficients; Scattering kernel

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APA (6th Edition):

Pham, T. T. (2013). Multiscale modelling and simulation of slip boundary conditions at fluid-solid interfaces : Modélisation multi-échelle et simulations de conditions de glissement dynamique sur des interfaces fluide-solide. (Doctoral Dissertation). Université Paris-Est. Retrieved from http://www.theses.fr/2013PEST1138

Chicago Manual of Style (16th Edition):

Pham, Thanh Tung. “Multiscale modelling and simulation of slip boundary conditions at fluid-solid interfaces : Modélisation multi-échelle et simulations de conditions de glissement dynamique sur des interfaces fluide-solide.” 2013. Doctoral Dissertation, Université Paris-Est. Accessed January 21, 2020. http://www.theses.fr/2013PEST1138.

MLA Handbook (7th Edition):

Pham, Thanh Tung. “Multiscale modelling and simulation of slip boundary conditions at fluid-solid interfaces : Modélisation multi-échelle et simulations de conditions de glissement dynamique sur des interfaces fluide-solide.” 2013. Web. 21 Jan 2020.

Vancouver:

Pham TT. Multiscale modelling and simulation of slip boundary conditions at fluid-solid interfaces : Modélisation multi-échelle et simulations de conditions de glissement dynamique sur des interfaces fluide-solide. [Internet] [Doctoral dissertation]. Université Paris-Est; 2013. [cited 2020 Jan 21]. Available from: http://www.theses.fr/2013PEST1138.

Council of Science Editors:

Pham TT. Multiscale modelling and simulation of slip boundary conditions at fluid-solid interfaces : Modélisation multi-échelle et simulations de conditions de glissement dynamique sur des interfaces fluide-solide. [Doctoral Dissertation]. Université Paris-Est; 2013. Available from: http://www.theses.fr/2013PEST1138

12. 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 21, 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. 21 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 21]. 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

13. Martin, Nicolas. Composite C/C à matrice nanochargée en alumine et en nitrure d'aluminium : C/C composites with alumina and aluminium nitride nanocharged matrix.

Degree: Docteur es, Physico-Chimie de la Matière Condensée, 2014, Bordeaux

Un procédé de synthèse de dépôts nanostructurés de céramiques à bases d’aluminium au sein de composites carbone/carbone (C/C) est développé. Il consiste à synthétiser à… (more)

Subjects/Keywords: Carbone; Composites C/C; Nanostructures; Alumine; Nitrure d'aluminium; Dynamique moléculaire ab initio; Carbon; C/C composite; Nanostructures; Alumina; Aluminum nitride; Ab initio molecular dynamics

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APA (6th Edition):

Martin, N. (2014). Composite C/C à matrice nanochargée en alumine et en nitrure d'aluminium : C/C composites with alumina and aluminium nitride nanocharged matrix. (Doctoral Dissertation). Bordeaux. Retrieved from http://www.theses.fr/2014BORD0237

Chicago Manual of Style (16th Edition):

Martin, Nicolas. “Composite C/C à matrice nanochargée en alumine et en nitrure d'aluminium : C/C composites with alumina and aluminium nitride nanocharged matrix.” 2014. Doctoral Dissertation, Bordeaux. Accessed January 21, 2020. http://www.theses.fr/2014BORD0237.

MLA Handbook (7th Edition):

Martin, Nicolas. “Composite C/C à matrice nanochargée en alumine et en nitrure d'aluminium : C/C composites with alumina and aluminium nitride nanocharged matrix.” 2014. Web. 21 Jan 2020.

Vancouver:

Martin N. Composite C/C à matrice nanochargée en alumine et en nitrure d'aluminium : C/C composites with alumina and aluminium nitride nanocharged matrix. [Internet] [Doctoral dissertation]. Bordeaux; 2014. [cited 2020 Jan 21]. Available from: http://www.theses.fr/2014BORD0237.

Council of Science Editors:

Martin N. Composite C/C à matrice nanochargée en alumine et en nitrure d'aluminium : C/C composites with alumina and aluminium nitride nanocharged matrix. [Doctoral Dissertation]. Bordeaux; 2014. Available from: http://www.theses.fr/2014BORD0237

14. Rey, Jérôme. Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics : Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte.

Degree: Docteur es, Chimie, 2019, Lyon

Les catalyseurs d’hydrocraquage et d’hydroisomérization sont bifonctionnels, avec une fonction hydro-déshydrogénante et une fonction acide, une zéolithe protonée, pour isomériser et craquer les alcènes. Par… (more)

Subjects/Keywords: Zéolithe; DFT; Dynamique moléculaire ab initio; Cyclopropane protoné; Cinétique; Hydroisomérisation; Craquage; Zeolite; DFT; Ab initio molecular dynamics; Protonated cyclopropane; Kinetics; Hydroisomerization; Cracking

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APA (6th Edition):

Rey, J. (2019). Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics : Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte. (Doctoral Dissertation). Lyon. Retrieved from http://www.theses.fr/2019LYSEN049

Chicago Manual of Style (16th Edition):

Rey, Jérôme. “Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics : Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte.” 2019. Doctoral Dissertation, Lyon. Accessed January 21, 2020. http://www.theses.fr/2019LYSEN049.

MLA Handbook (7th Edition):

Rey, Jérôme. “Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics : Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte.” 2019. Web. 21 Jan 2020.

Vancouver:

Rey J. Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics : Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte. [Internet] [Doctoral dissertation]. Lyon; 2019. [cited 2020 Jan 21]. Available from: http://www.theses.fr/2019LYSEN049.

Council of Science Editors:

Rey J. Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics : Mécanismes et cinétique de l’isomérisation et du craquage d’alcènes dans la zéolithe chabazite quantifiés par dynamique moléculaire ab initio contrainte. [Doctoral Dissertation]. Lyon; 2019. Available from: http://www.theses.fr/2019LYSEN049


University of California – Berkeley

15. Closser, Kristina Danielle. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters.

Degree: Chemistry, 2014, University of California – Berkeley

 This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often… (more)

Subjects/Keywords: Physical chemistry; Chemistry; Atomic physics; Ab Initio Molecular Dynamics; Absolutely Localized Molecular Orbitals; Configuration Interaction Singles; Excited States; Helium Clusters

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APA (6th Edition):

Closser, K. D. (2014). New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/4kh1n9fb

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):

Closser, Kristina Danielle. “New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters.” 2014. Thesis, University of California – Berkeley. Accessed January 21, 2020. http://www.escholarship.org/uc/item/4kh1n9fb.

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

MLA Handbook (7th Edition):

Closser, Kristina Danielle. “New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters.” 2014. Web. 21 Jan 2020.

Vancouver:

Closser KD. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters. [Internet] [Thesis]. University of California – Berkeley; 2014. [cited 2020 Jan 21]. Available from: http://www.escholarship.org/uc/item/4kh1n9fb.

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

Council of Science Editors:

Closser KD. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters. [Thesis]. University of California – Berkeley; 2014. Available from: http://www.escholarship.org/uc/item/4kh1n9fb

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


Universidade Estadual de Campinas

16. Amorim, Edgard Pacheco Moreira. Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro .

Degree: 2010, Universidade Estadual de Campinas

 Resumo: A necessidade de ampliar a capacidade de processamento computacional produziu um intenso esforço científico e tecnológico para produzir circuitos eletrônicos cada vez menores. Recentemente,… (more)

Subjects/Keywords: Nanofios; Dinâmica molecular; Ab initio; Cobre; Ouro

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APA (6th Edition):

Amorim, E. P. M. (2010). Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro . (Thesis). Universidade Estadual de Campinas. Retrieved from http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683

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):

Amorim, Edgard Pacheco Moreira. “Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro .” 2010. Thesis, Universidade Estadual de Campinas. Accessed January 21, 2020. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683.

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

MLA Handbook (7th Edition):

Amorim, Edgard Pacheco Moreira. “Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro .” 2010. Web. 21 Jan 2020.

Vancouver:

Amorim EPM. Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro . [Internet] [Thesis]. Universidade Estadual de Campinas; 2010. [cited 2020 Jan 21]. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683.

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

Council of Science Editors:

Amorim EPM. Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro . [Thesis]. Universidade Estadual de Campinas; 2010. Available from: http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683

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


NSYSU

17. Chieh, Chung-Wen. The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position.

Degree: Master, Physics, 2002, NSYSU

 We have used the first-principle molecular-dynamics method to study the dependence of the sticking property of a C gas-phase atom on C (100) on its… (more)

Subjects/Keywords: ab-initio molecular dynamics technique; density-functional theory

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APA (6th Edition):

Chieh, C. (2002). The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0708102-160725

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):

Chieh, Chung-Wen. “The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position.” 2002. Thesis, NSYSU. Accessed January 21, 2020. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0708102-160725.

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

MLA Handbook (7th Edition):

Chieh, Chung-Wen. “The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position.” 2002. Web. 21 Jan 2020.

Vancouver:

Chieh C. The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position. [Internet] [Thesis]. NSYSU; 2002. [cited 2020 Jan 21]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0708102-160725.

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

Council of Science Editors:

Chieh C. The dependence of the sticking property of a C gas-phase atom on C(100) on the initial position. [Thesis]. NSYSU; 2002. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0708102-160725

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

18. Yildirim, Can. Structure and Dynamics of Ge-Se Liquids and Glasses under Pressure : La structure et la dynamique des liquides et des verres chalcogénures sous pression.

Degree: Docteur es, Physique, 2016, Université Pierre et Marie Curie – Paris VI

Les verres de chalcogénure sont ont une grande importance dans des applications optoélectroniques, mais aussi pour leur réseau covalent qui leur procure une "variabilité structurale"… (more)

Subjects/Keywords: Ge-Se verres; AIMD; Haute pression; EXAFS; Rigidité; Contraintes topologiques; Ge-Se glasses; High pressure; Ab initio molecular dynamics (AIMD); 530.4

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APA (6th Edition):

Yildirim, C. (2016). Structure and Dynamics of Ge-Se Liquids and Glasses under Pressure : La structure et la dynamique des liquides et des verres chalcogénures sous pression. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2016PA066421

Chicago Manual of Style (16th Edition):

Yildirim, Can. “Structure and Dynamics of Ge-Se Liquids and Glasses under Pressure : La structure et la dynamique des liquides et des verres chalcogénures sous pression.” 2016. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed January 21, 2020. http://www.theses.fr/2016PA066421.

MLA Handbook (7th Edition):

Yildirim, Can. “Structure and Dynamics of Ge-Se Liquids and Glasses under Pressure : La structure et la dynamique des liquides et des verres chalcogénures sous pression.” 2016. Web. 21 Jan 2020.

Vancouver:

Yildirim C. Structure and Dynamics of Ge-Se Liquids and Glasses under Pressure : La structure et la dynamique des liquides et des verres chalcogénures sous pression. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2016. [cited 2020 Jan 21]. Available from: http://www.theses.fr/2016PA066421.

Council of Science Editors:

Yildirim C. Structure and Dynamics of Ge-Se Liquids and Glasses under Pressure : La structure et la dynamique des liquides et des verres chalcogénures sous pression. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2016. Available from: http://www.theses.fr/2016PA066421

19. Baroni, Axelle. Etude structurale de B2O3 à l'aide de simulations de dynamique moléculaire incluant des potentiels polarisables : Structural study of B2O3 thanks to molecular dynamics simulations including polarisable potentials.

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

Le trioxyde de bore, B2O3, est l'archétype du système formateur de verre avec une unité structurale de base trigonale sous conditions ambiantes. Cette propriété confère… (more)

Subjects/Keywords: Dynamique moléculaire; Trioxyde de bore; Potentiels polarisables; Anneaux boroxol; Ab-Initio; Formateur de réseaux; Molecular dynamics; Polarisable potentials; 530

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APA (6th Edition):

Baroni, A. (2015). Etude structurale de B2O3 à l'aide de simulations de dynamique moléculaire incluant des potentiels polarisables : Structural study of B2O3 thanks to molecular dynamics simulations including polarisable potentials. (Doctoral Dissertation). Université Pierre et Marie Curie – Paris VI. Retrieved from http://www.theses.fr/2015PA066265

Chicago Manual of Style (16th Edition):

Baroni, Axelle. “Etude structurale de B2O3 à l'aide de simulations de dynamique moléculaire incluant des potentiels polarisables : Structural study of B2O3 thanks to molecular dynamics simulations including polarisable potentials.” 2015. Doctoral Dissertation, Université Pierre et Marie Curie – Paris VI. Accessed January 21, 2020. http://www.theses.fr/2015PA066265.

MLA Handbook (7th Edition):

Baroni, Axelle. “Etude structurale de B2O3 à l'aide de simulations de dynamique moléculaire incluant des potentiels polarisables : Structural study of B2O3 thanks to molecular dynamics simulations including polarisable potentials.” 2015. Web. 21 Jan 2020.

Vancouver:

Baroni A. Etude structurale de B2O3 à l'aide de simulations de dynamique moléculaire incluant des potentiels polarisables : Structural study of B2O3 thanks to molecular dynamics simulations including polarisable potentials. [Internet] [Doctoral dissertation]. Université Pierre et Marie Curie – Paris VI; 2015. [cited 2020 Jan 21]. Available from: http://www.theses.fr/2015PA066265.

Council of Science Editors:

Baroni A. Etude structurale de B2O3 à l'aide de simulations de dynamique moléculaire incluant des potentiels polarisables : Structural study of B2O3 thanks to molecular dynamics simulations including polarisable potentials. [Doctoral Dissertation]. Université Pierre et Marie Curie – Paris VI; 2015. Available from: http://www.theses.fr/2015PA066265

20. Scheres, S.H.W. Conditional Optimization : An N-particle formalism for protein structure refinement.

Degree: 2003, University Utrecht

 In the standard crystallographic experiment, information about the phases of the reflections is lost. From the observed intensities alone, the electron density of the unit… (more)

Subjects/Keywords: conditional optimization; protein crystallography; ab initio phasing; molecular dynamics

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APA (6th Edition):

Scheres, S. H. W. (2003). Conditional Optimization : An N-particle formalism for protein structure refinement. (Doctoral Dissertation). University Utrecht. Retrieved from http://dspace.library.uu.nl/handle/1874/776 ; URN:NBN:NL:UI:10-1874-776 ; URN:NBN:NL:UI:10-1874-776 ; http://dspace.library.uu.nl/handle/1874/776

Chicago Manual of Style (16th Edition):

Scheres, S H W. “Conditional Optimization : An N-particle formalism for protein structure refinement.” 2003. Doctoral Dissertation, University Utrecht. Accessed January 21, 2020. http://dspace.library.uu.nl/handle/1874/776 ; URN:NBN:NL:UI:10-1874-776 ; URN:NBN:NL:UI:10-1874-776 ; http://dspace.library.uu.nl/handle/1874/776.

MLA Handbook (7th Edition):

Scheres, S H W. “Conditional Optimization : An N-particle formalism for protein structure refinement.” 2003. Web. 21 Jan 2020.

Vancouver:

Scheres SHW. Conditional Optimization : An N-particle formalism for protein structure refinement. [Internet] [Doctoral dissertation]. University Utrecht; 2003. [cited 2020 Jan 21]. Available from: http://dspace.library.uu.nl/handle/1874/776 ; URN:NBN:NL:UI:10-1874-776 ; URN:NBN:NL:UI:10-1874-776 ; http://dspace.library.uu.nl/handle/1874/776.

Council of Science Editors:

Scheres SHW. Conditional Optimization : An N-particle formalism for protein structure refinement. [Doctoral Dissertation]. University Utrecht; 2003. Available from: http://dspace.library.uu.nl/handle/1874/776 ; URN:NBN:NL:UI:10-1874-776 ; URN:NBN:NL:UI:10-1874-776 ; http://dspace.library.uu.nl/handle/1874/776

21. DAI LING. Atomistic Simulation on Low-k/Ultra Low-k Materials.

Degree: 2008, National University of Singapore

Subjects/Keywords: ab initio; molecular dynamics; low-k; diffusion; adhesion; simulation

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APA (6th Edition):

LING, D. (2008). Atomistic Simulation on Low-k/Ultra Low-k Materials. (Thesis). National University of Singapore. Retrieved from http://scholarbank.nus.edu.sg/handle/10635/23661

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):

LING, DAI. “Atomistic Simulation on Low-k/Ultra Low-k Materials.” 2008. Thesis, National University of Singapore. Accessed January 21, 2020. http://scholarbank.nus.edu.sg/handle/10635/23661.

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

MLA Handbook (7th Edition):

LING, DAI. “Atomistic Simulation on Low-k/Ultra Low-k Materials.” 2008. Web. 21 Jan 2020.

Vancouver:

LING D. Atomistic Simulation on Low-k/Ultra Low-k Materials. [Internet] [Thesis]. National University of Singapore; 2008. [cited 2020 Jan 21]. Available from: http://scholarbank.nus.edu.sg/handle/10635/23661.

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

Council of Science Editors:

LING D. Atomistic Simulation on Low-k/Ultra Low-k Materials. [Thesis]. National University of Singapore; 2008. Available from: http://scholarbank.nus.edu.sg/handle/10635/23661

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

22. Islam, Shafiqul. DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes.

Degree: MSin Materials Science, Physics, Astronomy, and Materials Science, 2017, Missouri State University

  I have investigated the diffusion mechanisms of Li-ion in amorphous lithium phosphite (LiPO3) with addition of sulphur. By applying the nudge elastic band (NEB)… (more)

Subjects/Keywords: diffusion; density functional theory; nudge elastic band; ab-initio molecular dynamics; Li-ion battery; solid state electrolyte; Materials Science and Engineering

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APA (6th Edition):

Islam, S. (2017). DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes. (Masters Thesis). Missouri State University. Retrieved from https://bearworks.missouristate.edu/theses/3217

Chicago Manual of Style (16th Edition):

Islam, Shafiqul. “DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes.” 2017. Masters Thesis, Missouri State University. Accessed January 21, 2020. https://bearworks.missouristate.edu/theses/3217.

MLA Handbook (7th Edition):

Islam, Shafiqul. “DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes.” 2017. Web. 21 Jan 2020.

Vancouver:

Islam S. DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes. [Internet] [Masters thesis]. Missouri State University; 2017. [cited 2020 Jan 21]. Available from: https://bearworks.missouristate.edu/theses/3217.

Council of Science Editors:

Islam S. DFT Study on the Li Mobility in Li-Ion-Based Solid-State Electrolytes. [Masters Thesis]. Missouri State University; 2017. Available from: https://bearworks.missouristate.edu/theses/3217


Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

23. Pavloudis, Theodoros. Atomic scale structural modelling of technology materials via computational analysis methods.

Degree: 2016, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ)

The aim of this thesis was the investigation of the properties of semiconducting materials and nanostructures using computational tools such as ab initio methods, molecular(more)

Subjects/Keywords: Από πρώτες αρχές; Μοριακή δυναμική; Νιτρίδια; Νανοσύρματα; Πρόβλεψη δομής; Ab initio; Molecular dynamics; Nitrides; Nanowires; Structure prediction

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APA (6th Edition):

Pavloudis, T. (2016). Atomic scale structural modelling of technology materials via computational analysis methods. (Thesis). Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Retrieved from http://hdl.handle.net/10442/hedi/38898

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):

Pavloudis, Theodoros. “Atomic scale structural modelling of technology materials via computational analysis methods.” 2016. Thesis, Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ). Accessed January 21, 2020. http://hdl.handle.net/10442/hedi/38898.

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

MLA Handbook (7th Edition):

Pavloudis, Theodoros. “Atomic scale structural modelling of technology materials via computational analysis methods.” 2016. Web. 21 Jan 2020.

Vancouver:

Pavloudis T. Atomic scale structural modelling of technology materials via computational analysis methods. [Internet] [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 2016. [cited 2020 Jan 21]. Available from: http://hdl.handle.net/10442/hedi/38898.

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

Council of Science Editors:

Pavloudis T. Atomic scale structural modelling of technology materials via computational analysis methods. [Thesis]. Aristotle University Of Thessaloniki (AUTH); Αριστοτέλειο Πανεπιστήμιο Θεσσαλονίκης (ΑΠΘ); 2016. Available from: http://hdl.handle.net/10442/hedi/38898

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

24. Cahier, Benjamin. Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II) : Theoretical approach to magnetic anisotropy in transition metal complexes : application to Ni(II) and Co(II) mono- and binuclear complexes.

Degree: Docteur es, Chimie, 2018, Paris Saclay

 Les molécules-aimants sont des complexes moléculaires contenant des ions des métaux de transition ou des lanthanides capables de présenter le phénomène de blocage de l’aimantation… (more)

Subjects/Keywords: Magnétisme moléculaire; Calculs ab initio; Molécules aimants; Molecular magnetism; Ab initio calculations; Single molecule magnets

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APA (6th Edition):

Cahier, B. (2018). Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II) : Theoretical approach to magnetic anisotropy in transition metal complexes : application to Ni(II) and Co(II) mono- and binuclear complexes. (Doctoral Dissertation). Paris Saclay. Retrieved from http://www.theses.fr/2018SACLS070

Chicago Manual of Style (16th Edition):

Cahier, Benjamin. “Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II) : Theoretical approach to magnetic anisotropy in transition metal complexes : application to Ni(II) and Co(II) mono- and binuclear complexes.” 2018. Doctoral Dissertation, Paris Saclay. Accessed January 21, 2020. http://www.theses.fr/2018SACLS070.

MLA Handbook (7th Edition):

Cahier, Benjamin. “Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II) : Theoretical approach to magnetic anisotropy in transition metal complexes : application to Ni(II) and Co(II) mono- and binuclear complexes.” 2018. Web. 21 Jan 2020.

Vancouver:

Cahier B. Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II) : Theoretical approach to magnetic anisotropy in transition metal complexes : application to Ni(II) and Co(II) mono- and binuclear complexes. [Internet] [Doctoral dissertation]. Paris Saclay; 2018. [cited 2020 Jan 21]. Available from: http://www.theses.fr/2018SACLS070.

Council of Science Editors:

Cahier B. Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II) : Theoretical approach to magnetic anisotropy in transition metal complexes : application to Ni(II) and Co(II) mono- and binuclear complexes. [Doctoral Dissertation]. Paris Saclay; 2018. Available from: http://www.theses.fr/2018SACLS070


University of Alberta

25. Wong, Stephanie Y Y. Ab initio Semiclassical Initial Value Representation: Development of New Methods.

Degree: PhD, Department of Chemistry, 2013, University of Alberta

 Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical)… (more)

Subjects/Keywords: ab initio; molecular dynamics; quantum dynamics; SC-IVR; photochemistry; vibrational states; electronic structure; vibrational energies; semiclassical initial value representation; classical mechanics; direct dynamics; semiclassical dynamics

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

APA (6th Edition):

Wong, S. Y. Y. (2013). Ab initio Semiclassical Initial Value Representation: Development of New Methods. (Doctoral Dissertation). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/3484zk780

Chicago Manual of Style (16th Edition):

Wong, Stephanie Y Y. “Ab initio Semiclassical Initial Value Representation: Development of New Methods.” 2013. Doctoral Dissertation, University of Alberta. Accessed January 21, 2020. https://era.library.ualberta.ca/files/3484zk780.

MLA Handbook (7th Edition):

Wong, Stephanie Y Y. “Ab initio Semiclassical Initial Value Representation: Development of New Methods.” 2013. Web. 21 Jan 2020.

Vancouver:

Wong SYY. Ab initio Semiclassical Initial Value Representation: Development of New Methods. [Internet] [Doctoral dissertation]. University of Alberta; 2013. [cited 2020 Jan 21]. Available from: https://era.library.ualberta.ca/files/3484zk780.

Council of Science Editors:

Wong SYY. Ab initio Semiclassical Initial Value Representation: Development of New Methods. [Doctoral Dissertation]. University of Alberta; 2013. Available from: https://era.library.ualberta.ca/files/3484zk780


Indian Institute of Science

26. Tummanapelli, Anil Kumar. Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions.

Degree: 2015, Indian Institute of Science

 Knowledge of the dissociation constants of the ionizable protons of weak acids in aqueous media is of fundamental importance in many areas of chemistry and… (more)

Subjects/Keywords: Aqueous Solutions; Bronsted Acid-base Chemistry; Molecular Dynamics; Ab Initio car Molecular Dynamics; Acid Dissociation Constant; Thermodynamic Cycles; Density Functional Theory (DFT); Metadynamics; Ab Initio MD Simulations; Glutathione Disulfide; Inorganic and Physical Chemistry

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APA (6th Edition):

Tummanapelli, A. K. (2015). Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions. (Thesis). Indian Institute of Science. Retrieved from http://etd.iisc.ernet.in/2005/3943 ; http://etd.iisc.ernet.in/abstracts/4817/G27193-Abs.pdf

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):

Tummanapelli, Anil Kumar. “Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions.” 2015. Thesis, Indian Institute of Science. Accessed January 21, 2020. http://etd.iisc.ernet.in/2005/3943 ; http://etd.iisc.ernet.in/abstracts/4817/G27193-Abs.pdf.

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

MLA Handbook (7th Edition):

Tummanapelli, Anil Kumar. “Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions.” 2015. Web. 21 Jan 2020.

Vancouver:

Tummanapelli AK. Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions. [Internet] [Thesis]. Indian Institute of Science; 2015. [cited 2020 Jan 21]. Available from: http://etd.iisc.ernet.in/2005/3943 ; http://etd.iisc.ernet.in/abstracts/4817/G27193-Abs.pdf.

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

Council of Science Editors:

Tummanapelli AK. Ab Initio Molecular Dynamics Studies of Bronsted Acid-Base Chemistry in Aqueous Solutions. [Thesis]. Indian Institute of Science; 2015. Available from: http://etd.iisc.ernet.in/2005/3943 ; http://etd.iisc.ernet.in/abstracts/4817/G27193-Abs.pdf

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


University of Georgia

27. Stibrich, Nathan Joseph. Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory.

Degree: MS, Chemistry, 2008, University of Georgia

 The high level of accuracy obtained with present computational chemistry methods is rapidly increasing with faster computing, more efficient codes, and higher levels of theory… (more)

Subjects/Keywords: Ab initio

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APA (6th Edition):

Stibrich, N. J. (2008). Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory. (Masters Thesis). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms

Chicago Manual of Style (16th Edition):

Stibrich, Nathan Joseph. “Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory.” 2008. Masters Thesis, University of Georgia. Accessed January 21, 2020. http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms.

MLA Handbook (7th Edition):

Stibrich, Nathan Joseph. “Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory.” 2008. Web. 21 Jan 2020.

Vancouver:

Stibrich NJ. Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory. [Internet] [Masters thesis]. University of Georgia; 2008. [cited 2020 Jan 21]. Available from: http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms.

Council of Science Editors:

Stibrich NJ. Focal point extrapolation procedures: extension to the coupled cluster singles, doubles, triples, and perturbative quadruples CCSDT(Q) level of theory. [Masters Thesis]. University of Georgia; 2008. Available from: http://purl.galileo.usg.edu/uga_etd/stibrich_nathan_j_200808_ms


University of Georgia

28. Bera, Partha Pratim. Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs.

Degree: PhD, Chemistry, 2007, University of Georgia

Ab initio quantum chemistry (AIQC) methods have been employed in order to investigate small environmentally active triatomic NO2 to large DNA base pairs in this… (more)

Subjects/Keywords: ab initio

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APA (6th Edition):

Bera, P. P. (2007). Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd

Chicago Manual of Style (16th Edition):

Bera, Partha Pratim. “Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs.” 2007. Doctoral Dissertation, University of Georgia. Accessed January 21, 2020. http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd.

MLA Handbook (7th Edition):

Bera, Partha Pratim. “Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs.” 2007. Web. 21 Jan 2020.

Vancouver:

Bera PP. Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs. [Internet] [Doctoral dissertation]. University of Georgia; 2007. [cited 2020 Jan 21]. Available from: http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd.

Council of Science Editors:

Bera PP. Ab initio quantum chemical predictions of structures, energetics and physical properties: from environmentally active molecules to small clusters to dna base pairs. [Doctoral Dissertation]. University of Georgia; 2007. Available from: http://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd


Freie Universität Berlin

29. Meyer, Jörg. Ab initio Modellierung von Energiedissipation bei chemischen Reaktionen auf Übergangsmetalloberflächen.

Degree: 2012, Freie Universität Berlin

 In dieser Arbeit wird die Energiedissipation bei exothermen chemischen Reaktionen im Kontext heterogener Katalyse mit Hilfe und unter entscheidender Weiterentwicklung von ab initio Methoden eingehend… (more)

Subjects/Keywords: gas-surfaces dynamics; adsorption; dynamics at surfaces; electron-hole pairs; phonons; ab initio molecular dynamics; embedding; 500 Naturwissenschaften und Mathematik::530 Physik

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APA (6th Edition):

Meyer, J. (2012). Ab initio Modellierung von Energiedissipation bei chemischen Reaktionen auf Übergangsmetalloberflächen. (Thesis). Freie Universität Berlin. Retrieved from https://refubium.fu-berlin.de/handle/fub188/12261

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):

Meyer, Jörg. “Ab initio Modellierung von Energiedissipation bei chemischen Reaktionen auf Übergangsmetalloberflächen.” 2012. Thesis, Freie Universität Berlin. Accessed January 21, 2020. https://refubium.fu-berlin.de/handle/fub188/12261.

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

MLA Handbook (7th Edition):

Meyer, Jörg. “Ab initio Modellierung von Energiedissipation bei chemischen Reaktionen auf Übergangsmetalloberflächen.” 2012. Web. 21 Jan 2020.

Vancouver:

Meyer J. Ab initio Modellierung von Energiedissipation bei chemischen Reaktionen auf Übergangsmetalloberflächen. [Internet] [Thesis]. Freie Universität Berlin; 2012. [cited 2020 Jan 21]. Available from: https://refubium.fu-berlin.de/handle/fub188/12261.

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

Council of Science Editors:

Meyer J. Ab initio Modellierung von Energiedissipation bei chemischen Reaktionen auf Übergangsmetalloberflächen. [Thesis]. Freie Universität Berlin; 2012. Available from: https://refubium.fu-berlin.de/handle/fub188/12261

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


Université de Montréal

30. Thomas, Vibin. Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study .

Degree: 2013, Université de Montréal

 La nature des acides dans un environnement aqueux est primordiale dans de nombreux aspects de la chimie et de la biologie. La caractéristique principale d'un… (more)

Subjects/Keywords: Dynamique moléculaire ab initio; Dynamique moléculaire centroide ab initio; Transfert de protons; Intermédiaires de réaction dans un transfert de protons; Réactions acide-base; Dissociation d’acides; Intermédiaires de réaction dans une dissociation d’acide; Transformée par wavelettes; Spectroscopie infrarouge; Ab initio Molecular Dynamics; Ab initio Centroid Molecular Dynamics; Proton Transfer; Proton Transfer Intermediates; Acid-Base Reaction; Acid Dissociation; Acid dissociation Intermediates; Wavelet Trasform; Infrared Spectroscopy

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

APA (6th Edition):

Thomas, V. (2013). Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study . (Thesis). Université de Montréal. Retrieved from http://hdl.handle.net/1866/9116

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):

Thomas, Vibin. “Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study .” 2013. Thesis, Université de Montréal. Accessed January 21, 2020. http://hdl.handle.net/1866/9116.

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

MLA Handbook (7th Edition):

Thomas, Vibin. “Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study .” 2013. Web. 21 Jan 2020.

Vancouver:

Thomas V. Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study . [Internet] [Thesis]. Université de Montréal; 2013. [cited 2020 Jan 21]. Available from: http://hdl.handle.net/1866/9116.

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

Council of Science Editors:

Thomas V. Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study . [Thesis]. Université de Montréal; 2013. Available from: http://hdl.handle.net/1866/9116

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

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