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You searched for subject:(forcefield). Showing records 1 – 15 of 15 total matches.

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University of Illinois – Chicago

1. 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 October 20, 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. 20 Oct 2020.

Vancouver:

Sen S. Multiscale Modeling of Nanoparticles Growth, Self-assembly and Applications in Nanomedicine. [Internet] [Thesis]. University of Illinois – Chicago; 2018. [cited 2020 Oct 20]. 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

2. Gopal, Srinivasa Murthy. Protein folding, structure prediction and aggregation studies using a free energy forcefield.

Degree: 2007, Technische Universität Dortmund

 Proteins are versatile molecules which perform multitude of functions in living organisms. The function of a protein depends on the precise three-dimensional structure which it… (more)

Subjects/Keywords: Aggregation; Folding; Free energy forcefield; Protein; Stochastic optimization methods; Structure prediction; 530

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APA (6th Edition):

Gopal, S. M. (2007). Protein folding, structure prediction and aggregation studies using a free energy forcefield. (Thesis). Technische Universität Dortmund. Retrieved from http://hdl.handle.net/2003/29107

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):

Gopal, Srinivasa Murthy. “Protein folding, structure prediction and aggregation studies using a free energy forcefield.” 2007. Thesis, Technische Universität Dortmund. Accessed October 20, 2020. http://hdl.handle.net/2003/29107.

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

MLA Handbook (7th Edition):

Gopal, Srinivasa Murthy. “Protein folding, structure prediction and aggregation studies using a free energy forcefield.” 2007. Web. 20 Oct 2020.

Vancouver:

Gopal SM. Protein folding, structure prediction and aggregation studies using a free energy forcefield. [Internet] [Thesis]. Technische Universität Dortmund; 2007. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2003/29107.

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

Council of Science Editors:

Gopal SM. Protein folding, structure prediction and aggregation studies using a free energy forcefield. [Thesis]. Technische Universität Dortmund; 2007. Available from: http://hdl.handle.net/2003/29107

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


McMaster University

3. Garner, Jennifer H. Conformer Searching.

Degree: MSc, 2019, McMaster University

This thesis discusses Kaplan, a free conformer searching package, available at github.com/PeaWagon/Kaplan

Conformer searching algorithms find minima in the Potential Energy Surface (PES) of a… (more)

Subjects/Keywords: conformers; evolutionary algorithms; amino acids; potential energy surface; software; Kaplan; structure search; RMSD; forcefield

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APA (6th Edition):

Garner, J. H. (2019). Conformer Searching. (Masters Thesis). McMaster University. Retrieved from http://hdl.handle.net/11375/24987

Chicago Manual of Style (16th Edition):

Garner, Jennifer H. “Conformer Searching.” 2019. Masters Thesis, McMaster University. Accessed October 20, 2020. http://hdl.handle.net/11375/24987.

MLA Handbook (7th Edition):

Garner, Jennifer H. “Conformer Searching.” 2019. Web. 20 Oct 2020.

Vancouver:

Garner JH. Conformer Searching. [Internet] [Masters thesis]. McMaster University; 2019. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/11375/24987.

Council of Science Editors:

Garner JH. Conformer Searching. [Masters Thesis]. McMaster University; 2019. Available from: http://hdl.handle.net/11375/24987

4. Gopal, Srinivasa Murthy. Protein folding, structure prediction and aggregation studies using a free energy forcefield.

Degree: 2011, Technische Universität Dortmund

 Proteins are versatile molecules which perform multitude of functions in living organisms. The function of a protein depends on the precise three-dimensional structure which it… (more)

Subjects/Keywords: Aggregation; Folding; Free energy forcefield; Protein; Stochastic optimization methods; Structure prediction; 530

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APA (6th Edition):

Gopal, S. M. (2011). Protein folding, structure prediction and aggregation studies using a free energy forcefield. (Doctoral Dissertation). Technische Universität Dortmund. Retrieved from http://dx.doi.org/10.17877/DE290R-2914

Chicago Manual of Style (16th Edition):

Gopal, Srinivasa Murthy. “Protein folding, structure prediction and aggregation studies using a free energy forcefield.” 2011. Doctoral Dissertation, Technische Universität Dortmund. Accessed October 20, 2020. http://dx.doi.org/10.17877/DE290R-2914.

MLA Handbook (7th Edition):

Gopal, Srinivasa Murthy. “Protein folding, structure prediction and aggregation studies using a free energy forcefield.” 2011. Web. 20 Oct 2020.

Vancouver:

Gopal SM. Protein folding, structure prediction and aggregation studies using a free energy forcefield. [Internet] [Doctoral dissertation]. Technische Universität Dortmund; 2011. [cited 2020 Oct 20]. Available from: http://dx.doi.org/10.17877/DE290R-2914.

Council of Science Editors:

Gopal SM. Protein folding, structure prediction and aggregation studies using a free energy forcefield. [Doctoral Dissertation]. Technische Universität Dortmund; 2011. Available from: http://dx.doi.org/10.17877/DE290R-2914


Virginia Tech

5. Lu, Yang. Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface.

Degree: PhD, Civil Engineering, 2010, Virginia Tech

 This dissertation is dedicated to develop models and methods to bridge atomistic and continuum scales of deformation processes in asphalt-aggregate interfacial composite materials systems. The… (more)

Subjects/Keywords: Atomistic Modeling; Asphalt; Interface; Forcefield; Aggregate

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APA (6th Edition):

Lu, Y. (2010). Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/27540

Chicago Manual of Style (16th Edition):

Lu, Yang. “Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface.” 2010. Doctoral Dissertation, Virginia Tech. Accessed October 20, 2020. http://hdl.handle.net/10919/27540.

MLA Handbook (7th Edition):

Lu, Yang. “Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface.” 2010. Web. 20 Oct 2020.

Vancouver:

Lu Y. Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface. [Internet] [Doctoral dissertation]. Virginia Tech; 2010. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/10919/27540.

Council of Science Editors:

Lu Y. Atomistic Characterization and Modeling of the Deformation and Failure Properties of Asphalt-Aggregate Interface. [Doctoral Dissertation]. Virginia Tech; 2010. Available from: http://hdl.handle.net/10919/27540


Vanderbilt University

6. Dyer, Peter James. Molecular modeling of aqueous solutions: The effects of molecular polarization on classical forcefield development.

Degree: PhD, Chemical Engineering, 2008, Vanderbilt University

 The effect of polarization and its importance to the correct reproduction of the behavior of aqueous solutions is presented. First, the effect of the addition… (more)

Subjects/Keywords: forcefield development; Aqueous solutions; polarization; molecular modeling

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APA (6th Edition):

Dyer, P. J. (2008). Molecular modeling of aqueous solutions: The effects of molecular polarization on classical forcefield development. (Doctoral Dissertation). Vanderbilt University. Retrieved from http://hdl.handle.net/1803/14394

Chicago Manual of Style (16th Edition):

Dyer, Peter James. “Molecular modeling of aqueous solutions: The effects of molecular polarization on classical forcefield development.” 2008. Doctoral Dissertation, Vanderbilt University. Accessed October 20, 2020. http://hdl.handle.net/1803/14394.

MLA Handbook (7th Edition):

Dyer, Peter James. “Molecular modeling of aqueous solutions: The effects of molecular polarization on classical forcefield development.” 2008. Web. 20 Oct 2020.

Vancouver:

Dyer PJ. Molecular modeling of aqueous solutions: The effects of molecular polarization on classical forcefield development. [Internet] [Doctoral dissertation]. Vanderbilt University; 2008. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/1803/14394.

Council of Science Editors:

Dyer PJ. Molecular modeling of aqueous solutions: The effects of molecular polarization on classical forcefield development. [Doctoral Dissertation]. Vanderbilt University; 2008. Available from: http://hdl.handle.net/1803/14394


Johannes Gutenberg Universität Mainz

7. Kahlen, Jens. Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals.

Degree: 2014, Johannes Gutenberg Universität Mainz

 In den vergangenen Jahren wurden einige bislang unbekannte Phänomene experimentell beobachtet, wie etwa die Existenz unterschiedlicher Prä-Nukleations-Strukturen. Diese haben zu einem neuen Verständnis von Prozessen,… (more)

Subjects/Keywords: Biomineralisation; Peptid-Ionen Wechselwirkungen; Kraftfeld-Optimierung; Computer Simulation; Molekulardynamik; biomineralisation; peptide-ion interactions; forcefield optimisation; computer simulations; molecular dynamics; Natural sciences and mathematics

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APA (6th Edition):

Kahlen, J. (2014). Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2014/3786/

Chicago Manual of Style (16th Edition):

Kahlen, Jens. “Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals.” 2014. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed October 20, 2020. http://ubm.opus.hbz-nrw.de/volltexte/2014/3786/.

MLA Handbook (7th Edition):

Kahlen, Jens. “Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals.” 2014. Web. 20 Oct 2020.

Vancouver:

Kahlen J. Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2014. [cited 2020 Oct 20]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2014/3786/.

Council of Science Editors:

Kahlen J. Development of models and methods to simulate peptide-assisted nucleation and growth of calcium-minerals. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2014. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2014/3786/


Seton Hall University

8. Dwyer, Patrick J. From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines.

Degree: PhD, Chemistry and Biochemistry, 2015, Seton Hall University

  Phthalocyanines (Pc) have gained intense research attention in many diverse application areas due to their highly tunable electronic and structural properties through modification of… (more)

Subjects/Keywords: Phthalocyanine; Density Functional Theory; Molecular Dynamics; Dye Densitized Solar Cell; Charge Transport; Electronic Structure; DFT; MD; CHARMM; Forcefield; Materials Chemistry; Physical Chemistry

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APA (6th Edition):

Dwyer, P. J. (2015). From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines. (Doctoral Dissertation). Seton Hall University. Retrieved from https://scholarship.shu.edu/dissertations/2122

Chicago Manual of Style (16th Edition):

Dwyer, Patrick J. “From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines.” 2015. Doctoral Dissertation, Seton Hall University. Accessed October 20, 2020. https://scholarship.shu.edu/dissertations/2122.

MLA Handbook (7th Edition):

Dwyer, Patrick J. “From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines.” 2015. Web. 20 Oct 2020.

Vancouver:

Dwyer PJ. From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines. [Internet] [Doctoral dissertation]. Seton Hall University; 2015. [cited 2020 Oct 20]. Available from: https://scholarship.shu.edu/dissertations/2122.

Council of Science Editors:

Dwyer PJ. From Dye Sensitized Solar Cells to Organic Field Effect Transistors: A Computational Investigation into the Structural and Electronic Properties of Novel Phthalocyanines. [Doctoral Dissertation]. Seton Hall University; 2015. Available from: https://scholarship.shu.edu/dissertations/2122

9. Kroger, Jessica. Computational Chemistry and Molecular Modeling of Polyphosphazenes for Biomedical Applications.

Degree: PhD, Engineering and Applied Science: Chemical Engineering, 2012, University of Cincinnati

 Polyphosphazenes are a unique class of polymers whose properties are attractive for a variety of biomedical applications. Consisting of a backbone of alternating phosphorus and… (more)

Subjects/Keywords: Chemical Engineering; polyphosphazenes; computational chemistry; molecular dynamics; ADMP; COMPASS forcefield

…11 3.1 Chemical structures of oligomers studied for forcefield validation… …forcefield types (as described in Table C.3)… …120 C.3 Additional RDFs for PGEEP. Pairs investigated are listed by their forcefield types… …121 C.4 Additional RDFs for PGEEP. Pairs investigated are listed by their forcefield types… …x29;122 C.5 Additional RDFs for PCPP. Pairs investigated are listed by their forcefield types… 

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APA (6th Edition):

Kroger, J. (2012). Computational Chemistry and Molecular Modeling of Polyphosphazenes for Biomedical Applications. (Doctoral Dissertation). University of Cincinnati. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=ucin1337716774

Chicago Manual of Style (16th Edition):

Kroger, Jessica. “Computational Chemistry and Molecular Modeling of Polyphosphazenes for Biomedical Applications.” 2012. Doctoral Dissertation, University of Cincinnati. Accessed October 20, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1337716774.

MLA Handbook (7th Edition):

Kroger, Jessica. “Computational Chemistry and Molecular Modeling of Polyphosphazenes for Biomedical Applications.” 2012. Web. 20 Oct 2020.

Vancouver:

Kroger J. Computational Chemistry and Molecular Modeling of Polyphosphazenes for Biomedical Applications. [Internet] [Doctoral dissertation]. University of Cincinnati; 2012. [cited 2020 Oct 20]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1337716774.

Council of Science Editors:

Kroger J. Computational Chemistry and Molecular Modeling of Polyphosphazenes for Biomedical Applications. [Doctoral Dissertation]. University of Cincinnati; 2012. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=ucin1337716774


University of Notre Dame

10. Jindal Kiritkumar Shah. Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>.

Degree: Chemical and Biomolecular Engineering, 2004, University of Notre Dame

  We report the first molecular simulation study of 1-n-butyl-3-methylimidazolium hexafluorophosphate, a widely studied ionic liquid. Monte Carlo simulations are carried out in the isothermal-isobaric… (more)

Subjects/Keywords: expanded ensemble; test particle insertion; Henry’s constant; free energy; molecular simulation; forcefield; Monte Carlo; ionic liquid

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APA (6th Edition):

Shah, J. K. (2004). Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/pg15bc40k8f

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):

Shah, Jindal Kiritkumar. “Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>.” 2004. Thesis, University of Notre Dame. Accessed October 20, 2020. https://curate.nd.edu/show/pg15bc40k8f.

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

MLA Handbook (7th Edition):

Shah, Jindal Kiritkumar. “Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>.” 2004. Web. 20 Oct 2020.

Vancouver:

Shah JK. Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>. [Internet] [Thesis]. University of Notre Dame; 2004. [cited 2020 Oct 20]. Available from: https://curate.nd.edu/show/pg15bc40k8f.

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

Council of Science Editors:

Shah JK. Monte Carlo Simulations of the Ionic Liquid 1-butyl-3-methylimidazolium hexafluorophosphate</h1>. [Thesis]. University of Notre Dame; 2004. Available from: https://curate.nd.edu/show/pg15bc40k8f

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


University of Notre Dame

11. Pierre Tran. Computational Investigations of Thymidine Dimer Incorporated into a Double Strand DNA and Synthesis of a CPD Building Block and a Single Strand of DNA Containing a CPD</h1>.

Degree: Chemistry and Biochemistry, 2004, University of Notre Dame

  Cis-syn cyclobutane pyrimidine dimer and the (6-4) photoproduct are the main photo lesions formed following UV irradiation of skin cells. These lesions are responsible… (more)

Subjects/Keywords: DNA building block synthesis; amber forcefield; molecular dynamic simulations; cyclobutane pyrimidine dimer; skin cancer; photodamaged DNA

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APA (6th Edition):

Tran, P. (2004). Computational Investigations of Thymidine Dimer Incorporated into a Double Strand DNA and Synthesis of a CPD Building Block and a Single Strand of DNA Containing a CPD</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/nc580k24h0s

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):

Tran, Pierre. “Computational Investigations of Thymidine Dimer Incorporated into a Double Strand DNA and Synthesis of a CPD Building Block and a Single Strand of DNA Containing a CPD</h1>.” 2004. Thesis, University of Notre Dame. Accessed October 20, 2020. https://curate.nd.edu/show/nc580k24h0s.

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

MLA Handbook (7th Edition):

Tran, Pierre. “Computational Investigations of Thymidine Dimer Incorporated into a Double Strand DNA and Synthesis of a CPD Building Block and a Single Strand of DNA Containing a CPD</h1>.” 2004. Web. 20 Oct 2020.

Vancouver:

Tran P. Computational Investigations of Thymidine Dimer Incorporated into a Double Strand DNA and Synthesis of a CPD Building Block and a Single Strand of DNA Containing a CPD</h1>. [Internet] [Thesis]. University of Notre Dame; 2004. [cited 2020 Oct 20]. Available from: https://curate.nd.edu/show/nc580k24h0s.

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

Council of Science Editors:

Tran P. Computational Investigations of Thymidine Dimer Incorporated into a Double Strand DNA and Synthesis of a CPD Building Block and a Single Strand of DNA Containing a CPD</h1>. [Thesis]. University of Notre Dame; 2004. Available from: https://curate.nd.edu/show/nc580k24h0s

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

12. Borowski, Markus. Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18.

Degree: 2001, Universität Dortmund

 Schichtsilikate sind eine faszinierende und herausfordernde Gattung von Festkörpermaterialien. Allgemein bestehen diese Materialien aus einer Abfolge von Silikatschichten und Zwischenschichtbereichen. Die Ionen und Moleküle in… (more)

Subjects/Keywords: DFT-simulation; DFT-Simulationen; Festkörper-NMR; forcefield simulation; Kraftfeld-Simulationen; layer silicates; neutron diffraction; Neutronendiffraktion; powder diffraction; Pulverdiffraktion; Schichtsilikate; solid state nmr; structure solution; Strukturlösung; 540

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APA (6th Edition):

Borowski, M. (2001). Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18. (Thesis). Universität Dortmund. Retrieved from http://hdl.handle.net/2003/2516

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):

Borowski, Markus. “Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18.” 2001. Thesis, Universität Dortmund. Accessed October 20, 2020. http://hdl.handle.net/2003/2516.

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

MLA Handbook (7th Edition):

Borowski, Markus. “Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18.” 2001. Web. 20 Oct 2020.

Vancouver:

Borowski M. Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18. [Internet] [Thesis]. Universität Dortmund; 2001. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2003/2516.

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

Council of Science Editors:

Borowski M. Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18. [Thesis]. Universität Dortmund; 2001. Available from: http://hdl.handle.net/2003/2516

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

13. Borowski, Markus. Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18.

Degree: 2002, Technische Universität Dortmund

 Schichtsilikate sind eine faszinierende und herausfordernde Gattung von Festkörpermaterialien. Allgemein bestehen diese Materialien aus einer Abfolge von Silikatschichten und Zwischenschichtbereichen. Die Ionen und Moleküle in… (more)

Subjects/Keywords: Schichtsilikate; Festkörper-NMR; Neutronendiffraktion; Strukturlösung; Pulverdiffraktion; DFT-Simulationen; Kraftfeld-Simulationen; layer silicates; solid state nmr; neutron diffraction; structure solution; powder diffraction; DFT-simulation; forcefield simulation; 540

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APA (6th Edition):

Borowski, M. (2002). Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18. (Doctoral Dissertation). Technische Universität Dortmund. Retrieved from http://dx.doi.org/10.17877/DE290R-13432

Chicago Manual of Style (16th Edition):

Borowski, Markus. “Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18.” 2002. Doctoral Dissertation, Technische Universität Dortmund. Accessed October 20, 2020. http://dx.doi.org/10.17877/DE290R-13432.

MLA Handbook (7th Edition):

Borowski, Markus. “Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18.” 2002. Web. 20 Oct 2020.

Vancouver:

Borowski M. Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18. [Internet] [Doctoral dissertation]. Technische Universität Dortmund; 2002. [cited 2020 Oct 20]. Available from: http://dx.doi.org/10.17877/DE290R-13432.

Council of Science Editors:

Borowski M. Untersuchung spezieller Eigenschaften von Schichtsilikaten am Beispiel des RUB-18. [Doctoral Dissertation]. Technische Universität Dortmund; 2002. Available from: http://dx.doi.org/10.17877/DE290R-13432

14. Fliege, Thomas. Molekulardynamische Simulationen von Wirt-Gast-Komplexen.

Degree: 2001, Universität Dortmund

By molecular dynamics simulation runs over 1000 ps the structure, dynamics and complexation behaviour of the host molecule p-Sulfonato-Calix[4]aren 5- with six different cationic guest… (more)

Subjects/Keywords: Calixaren; Calixarene; forcefield; host - guest complexes; Hydratation; hydration; interaction; Kraftfeld; MD Simulation; molecular dynamics; Molekulardynamische Simulation; moscito; Paarverteilungsfunktion; pair distribution function; p-Sulfonato-Calix(4)aren; reorientation; Reorientierung; Scatterplots; Selbstdiffusion; self-diffusion; SPC/E Wasser; SPC/E water; supramolecular chemistry; Supramolekulare Chemie; Umbrella - sampling; Wechselwirkung; Wirt-Gast-Komplexe; 540

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

APA (6th Edition):

Fliege, T. (2001). Molekulardynamische Simulationen von Wirt-Gast-Komplexen. (Thesis). Universität Dortmund. Retrieved from http://hdl.handle.net/2003/2513

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):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen.” 2001. Thesis, Universität Dortmund. Accessed October 20, 2020. http://hdl.handle.net/2003/2513.

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

MLA Handbook (7th Edition):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen.” 2001. Web. 20 Oct 2020.

Vancouver:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen. [Internet] [Thesis]. Universität Dortmund; 2001. [cited 2020 Oct 20]. Available from: http://hdl.handle.net/2003/2513.

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

Council of Science Editors:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen. [Thesis]. Universität Dortmund; 2001. Available from: http://hdl.handle.net/2003/2513

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

15. Fliege, Thomas. Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen.

Degree: 2001, Technische Universität Dortmund

 By molecular dynamics simulation runs over 1000 ps the structure, dynamics and complexation behaviour of the host molecule p-Sulfonato-Calix[4]aren 5- with six different cationic guest… (more)

Subjects/Keywords: molecular dynamics; supramolecular chemistry; host - guest complexes; Calixarene; forcefield; moscito; interaction; SPC/E water; self-diffusion; reorientation; hydration; Umbrella - sampling; pair distribution function; Scatterplots; Molekulardynamische Simulation; MD Simulation; Supramolekulare Chemie; Wirt-Gast-Komplexe; p-Sulfonato-Calix(4)aren; Calixaren; Kraftfeld; Wechselwirkung; SPC/E Wasser; Selbstdiffusion; Reorientierung; Hydratation; Paarverteilungsfunktion; 540

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

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

APA (6th Edition):

Fliege, T. (2001). Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen. (Doctoral Dissertation). Technische Universität Dortmund. Retrieved from http://dx.doi.org/10.17877/DE290R-14662

Chicago Manual of Style (16th Edition):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen.” 2001. Doctoral Dissertation, Technische Universität Dortmund. Accessed October 20, 2020. http://dx.doi.org/10.17877/DE290R-14662.

MLA Handbook (7th Edition):

Fliege, Thomas. “Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen.” 2001. Web. 20 Oct 2020.

Vancouver:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen. [Internet] [Doctoral dissertation]. Technische Universität Dortmund; 2001. [cited 2020 Oct 20]. Available from: http://dx.doi.org/10.17877/DE290R-14662.

Council of Science Editors:

Fliege T. Molekulardynamische Simulationen von Wirt-Gast-Komplexen: zur Bestimmung von Struktur, Dynamik und Komplexierungsverhalten von p-Sulfonato-Calix(4)aren als Wirtmolekül mit verschiedenen Kationen als Gastmolekülen. [Doctoral Dissertation]. Technische Universität Dortmund; 2001. Available from: http://dx.doi.org/10.17877/DE290R-14662

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