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You searched for subject:(computational chemistry). Showing records 1 – 30 of 661 total matches.

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University of Georgia

1. McKee, William Chadwick. On models of bonding and structural stability in hydrocarbons.

Degree: PhD, Chemistry, 2013, University of Georgia

 Aromatic rings, and aliphatic rings and chains comprise the backbone of organic chemistry. But while advances in quantum computational chemistry have facilitated accurate estimates of… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

McKee, W. C. (2013). On models of bonding and structural stability in hydrocarbons. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/mckee_william_c_201312_phd

Chicago Manual of Style (16th Edition):

McKee, William Chadwick. “On models of bonding and structural stability in hydrocarbons.” 2013. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/mckee_william_c_201312_phd.

MLA Handbook (7th Edition):

McKee, William Chadwick. “On models of bonding and structural stability in hydrocarbons.” 2013. Web. 19 Sep 2019.

Vancouver:

McKee WC. On models of bonding and structural stability in hydrocarbons. [Internet] [Doctoral dissertation]. University of Georgia; 2013. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/mckee_william_c_201312_phd.

Council of Science Editors:

McKee WC. On models of bonding and structural stability in hydrocarbons. [Doctoral Dissertation]. University of Georgia; 2013. Available from: http://purl.galileo.usg.edu/uga_etd/mckee_william_c_201312_phd


University of Georgia

2. Speakman, Lucas Daniel. Potential energy surfaces of small molecules and cations: insights from coupled cluster theory.

Degree: PhD, Chemistry, 2010, University of Georgia

 Precise thermochemical properties of benzaldehyde, gallium pentahydride, boron pentahydride, aluminum pentahydride, ozone, and silicon dicarbide have been determined through systematic extrapolations of ab initio energies… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Speakman, L. D. (2010). Potential energy surfaces of small molecules and cations: insights from coupled cluster theory. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/speakman_lucas_d_201005_phd

Chicago Manual of Style (16th Edition):

Speakman, Lucas Daniel. “Potential energy surfaces of small molecules and cations: insights from coupled cluster theory.” 2010. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/speakman_lucas_d_201005_phd.

MLA Handbook (7th Edition):

Speakman, Lucas Daniel. “Potential energy surfaces of small molecules and cations: insights from coupled cluster theory.” 2010. Web. 19 Sep 2019.

Vancouver:

Speakman LD. Potential energy surfaces of small molecules and cations: insights from coupled cluster theory. [Internet] [Doctoral dissertation]. University of Georgia; 2010. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/speakman_lucas_d_201005_phd.

Council of Science Editors:

Speakman LD. Potential energy surfaces of small molecules and cations: insights from coupled cluster theory. [Doctoral Dissertation]. University of Georgia; 2010. Available from: http://purl.galileo.usg.edu/uga_etd/speakman_lucas_d_201005_phd


University of Georgia

3. Cheng, Qianyi. Quantum chemistry in radical studies.

Degree: PhD, Chemistry, 2011, University of Georgia

 Free radicals are often highly chemically reactive due to the unpaired electrons in an open shell configuration, and they usually play an important role in… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Cheng, Q. (2011). Quantum chemistry in radical studies. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/cheng_qianyi_201105_phd

Chicago Manual of Style (16th Edition):

Cheng, Qianyi. “Quantum chemistry in radical studies.” 2011. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/cheng_qianyi_201105_phd.

MLA Handbook (7th Edition):

Cheng, Qianyi. “Quantum chemistry in radical studies.” 2011. Web. 19 Sep 2019.

Vancouver:

Cheng Q. Quantum chemistry in radical studies. [Internet] [Doctoral dissertation]. University of Georgia; 2011. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/cheng_qianyi_201105_phd.

Council of Science Editors:

Cheng Q. Quantum chemistry in radical studies. [Doctoral Dissertation]. University of Georgia; 2011. Available from: http://purl.galileo.usg.edu/uga_etd/cheng_qianyi_201105_phd


University of Georgia

4. Wu, Judy I-Chia. Quantification of virtual chemical properties: strain, conjugation, hyperconjugation, and aromaticity.

Degree: PhD, Chemistry, 2011, University of Georgia

 Highly important chemical concepts, like strain, hyperconjugation, conjugation, and aromaticity, are widely used to interpret the behavior of organic molecules, but are virtual (i.e., not… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Wu, J. I. (2011). Quantification of virtual chemical properties: strain, conjugation, hyperconjugation, and aromaticity. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wu_judy-i-chia_201105_phd

Chicago Manual of Style (16th Edition):

Wu, Judy I-Chia. “Quantification of virtual chemical properties: strain, conjugation, hyperconjugation, and aromaticity.” 2011. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/wu_judy-i-chia_201105_phd.

MLA Handbook (7th Edition):

Wu, Judy I-Chia. “Quantification of virtual chemical properties: strain, conjugation, hyperconjugation, and aromaticity.” 2011. Web. 19 Sep 2019.

Vancouver:

Wu JI. Quantification of virtual chemical properties: strain, conjugation, hyperconjugation, and aromaticity. [Internet] [Doctoral dissertation]. University of Georgia; 2011. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/wu_judy-i-chia_201105_phd.

Council of Science Editors:

Wu JI. Quantification of virtual chemical properties: strain, conjugation, hyperconjugation, and aromaticity. [Doctoral Dissertation]. University of Georgia; 2011. Available from: http://purl.galileo.usg.edu/uga_etd/wu_judy-i-chia_201105_phd


University of Georgia

5. Wu, Chia-Hua. Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry.

Degree: PhD, Chemistry, 2014, University of Georgia

 The mechanisms and properties of SN2 halide identity exchange, radical-radical abstraction reactions and hydroxycarbene tunneling reactions are investigated via high accuracy quantum mechanical computations. The… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Wu, C. (2014). Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wu_chia-hua_201405_phd

Chicago Manual of Style (16th Edition):

Wu, Chia-Hua. “Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry.” 2014. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/wu_chia-hua_201405_phd.

MLA Handbook (7th Edition):

Wu, Chia-Hua. “Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry.” 2014. Web. 19 Sep 2019.

Vancouver:

Wu C. Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry. [Internet] [Doctoral dissertation]. University of Georgia; 2014. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/wu_chia-hua_201405_phd.

Council of Science Editors:

Wu C. Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry. [Doctoral Dissertation]. University of Georgia; 2014. Available from: http://purl.galileo.usg.edu/uga_etd/wu_chia-hua_201405_phd


University of Georgia

6. Qiu, Yudong. Pushing the ab initio limits for the accurate characterization of small molecular systems.

Degree: PhD, Chemistry, 2015, University of Georgia

 Modern quantum chemistry has merged as one of the most important tools for understanding and predicting various properties of chemical systems. Highly accurate <i>ab initio</i>… (more)

Subjects/Keywords: Computational chemistry

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APA (6th Edition):

Qiu, Y. (2015). Pushing the ab initio limits for the accurate characterization of small molecular systems. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/qiu_yudong_201505_phd

Chicago Manual of Style (16th Edition):

Qiu, Yudong. “Pushing the ab initio limits for the accurate characterization of small molecular systems.” 2015. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/qiu_yudong_201505_phd.

MLA Handbook (7th Edition):

Qiu, Yudong. “Pushing the ab initio limits for the accurate characterization of small molecular systems.” 2015. Web. 19 Sep 2019.

Vancouver:

Qiu Y. Pushing the ab initio limits for the accurate characterization of small molecular systems. [Internet] [Doctoral dissertation]. University of Georgia; 2015. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/qiu_yudong_201505_phd.

Council of Science Editors:

Qiu Y. Pushing the ab initio limits for the accurate characterization of small molecular systems. [Doctoral Dissertation]. University of Georgia; 2015. Available from: http://purl.galileo.usg.edu/uga_etd/qiu_yudong_201505_phd


University of Georgia

7. Ingels, Justin Boone. High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene.

Degree: MS, Chemistry, 2007, University of Georgia

 High-accuracy ab initio methods have been applied to two chemical systems: phosphaethyne (HCP) and perchlorosilylcarbene (Cl-C-SiCl3). HCP and its isomerization species linear HPC (found to… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Ingels, J. B. (2007). High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene. (Masters Thesis). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/ingels_justin_b_200705_ms

Chicago Manual of Style (16th Edition):

Ingels, Justin Boone. “High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene.” 2007. Masters Thesis, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/ingels_justin_b_200705_ms.

MLA Handbook (7th Edition):

Ingels, Justin Boone. “High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene.” 2007. Web. 19 Sep 2019.

Vancouver:

Ingels JB. High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene. [Internet] [Masters thesis]. University of Georgia; 2007. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/ingels_justin_b_200705_ms.

Council of Science Editors:

Ingels JB. High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene. [Masters Thesis]. University of Georgia; 2007. Available from: http://purl.galileo.usg.edu/uga_etd/ingels_justin_b_200705_ms

8. Pitts, Amanda. Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems.

Degree: 2013, Texas Digital Library

 Late transition metal species are heavily studied because of their diverse applications in industrial, synthetic, and biological processes. Transition metals can alter the thermodynamic aspects… (more)

Subjects/Keywords: Computational Chemistry

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APA (6th Edition):

Pitts, A. (2013). Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems. (Thesis). Texas Digital Library. Retrieved from http://hdl.handle.net/1969; http://hdl.handle.net/2249.1/66546

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):

Pitts, Amanda. “Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems.” 2013. Thesis, Texas Digital Library. Accessed September 19, 2019. http://hdl.handle.net/1969; http://hdl.handle.net/2249.1/66546.

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

MLA Handbook (7th Edition):

Pitts, Amanda. “Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems.” 2013. Web. 19 Sep 2019.

Vancouver:

Pitts A. Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems. [Internet] [Thesis]. Texas Digital Library; 2013. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/1969; http://hdl.handle.net/2249.1/66546.

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

Council of Science Editors:

Pitts A. Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems. [Thesis]. Texas Digital Library; 2013. Available from: http://hdl.handle.net/1969; http://hdl.handle.net/2249.1/66546

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


University of California – Irvine

9. Duarte Ramos Matos, Guilherme. Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies.

Degree: Chemistry, 2018, University of California – Irvine

 Free energy calculations play an essential role in the study of physical transformations and chemical reactions. Within the universe of free energy calculation applications, solvation… (more)

Subjects/Keywords: Computational chemistry

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APA (6th Edition):

Duarte Ramos Matos, G. (2018). Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies. (Thesis). University of California – Irvine. Retrieved from http://www.escholarship.org/uc/item/1tr0c2p0

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):

Duarte Ramos Matos, Guilherme. “Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies.” 2018. Thesis, University of California – Irvine. Accessed September 19, 2019. http://www.escholarship.org/uc/item/1tr0c2p0.

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

MLA Handbook (7th Edition):

Duarte Ramos Matos, Guilherme. “Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies.” 2018. Web. 19 Sep 2019.

Vancouver:

Duarte Ramos Matos G. Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies. [Internet] [Thesis]. University of California – Irvine; 2018. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/1tr0c2p0.

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

Council of Science Editors:

Duarte Ramos Matos G. Free Energy Calculations in Action: Theory, Applications and Challenges of Solvation Free Energies. [Thesis]. University of California – Irvine; 2018. Available from: http://www.escholarship.org/uc/item/1tr0c2p0

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


University of California – Irvine

10. Chu, Brian Kelly. Improved Methods of Simulation and Analysis For Stochastic Processes in Cell Biology.

Degree: Chemical and Biochemical Engineering, 2019, University of California – Irvine

 Stochasticity (that is, randomness) is an inherent property of many biological systems. For example, gene expression is stochastic, resulting in random fluctuations of mRNA and… (more)

Subjects/Keywords: Computational chemistry

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APA (6th Edition):

Chu, B. K. (2019). Improved Methods of Simulation and Analysis For Stochastic Processes in Cell Biology. (Thesis). University of California – Irvine. Retrieved from http://www.escholarship.org/uc/item/0v99k485

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):

Chu, Brian Kelly. “Improved Methods of Simulation and Analysis For Stochastic Processes in Cell Biology.” 2019. Thesis, University of California – Irvine. Accessed September 19, 2019. http://www.escholarship.org/uc/item/0v99k485.

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

MLA Handbook (7th Edition):

Chu, Brian Kelly. “Improved Methods of Simulation and Analysis For Stochastic Processes in Cell Biology.” 2019. Web. 19 Sep 2019.

Vancouver:

Chu BK. Improved Methods of Simulation and Analysis For Stochastic Processes in Cell Biology. [Internet] [Thesis]. University of California – Irvine; 2019. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/0v99k485.

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

Council of Science Editors:

Chu BK. Improved Methods of Simulation and Analysis For Stochastic Processes in Cell Biology. [Thesis]. University of California – Irvine; 2019. Available from: http://www.escholarship.org/uc/item/0v99k485

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


University of California – San Diego

11. Joo, Paul Hyunggyu. A First-Principles Investigation on Structural and Catalytic Properties of MoS2 Nanocatalysts for Hydrodesulfurization.

Degree: Materials Science and Engineering, 2019, University of California – San Diego

 MoS2-based catalysts have been used in the petroleum industry for decades and it is of long-term interests to improve their catalytic efficiency in a hydrodesulfurization… (more)

Subjects/Keywords: Computational chemistry

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APA (6th Edition):

Joo, P. H. (2019). A First-Principles Investigation on Structural and Catalytic Properties of MoS2 Nanocatalysts for Hydrodesulfurization. (Thesis). University of California – San Diego. Retrieved from http://www.escholarship.org/uc/item/0sj6s2d2

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):

Joo, Paul Hyunggyu. “A First-Principles Investigation on Structural and Catalytic Properties of MoS2 Nanocatalysts for Hydrodesulfurization.” 2019. Thesis, University of California – San Diego. Accessed September 19, 2019. http://www.escholarship.org/uc/item/0sj6s2d2.

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

MLA Handbook (7th Edition):

Joo, Paul Hyunggyu. “A First-Principles Investigation on Structural and Catalytic Properties of MoS2 Nanocatalysts for Hydrodesulfurization.” 2019. Web. 19 Sep 2019.

Vancouver:

Joo PH. A First-Principles Investigation on Structural and Catalytic Properties of MoS2 Nanocatalysts for Hydrodesulfurization. [Internet] [Thesis]. University of California – San Diego; 2019. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/0sj6s2d2.

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

Council of Science Editors:

Joo PH. A First-Principles Investigation on Structural and Catalytic Properties of MoS2 Nanocatalysts for Hydrodesulfurization. [Thesis]. University of California – San Diego; 2019. Available from: http://www.escholarship.org/uc/item/0sj6s2d2

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

12. Tsai, Carol Leanne. Heuristic Algorithms for Agnostically Identifying the Globally Stable and Competitive Metastable Morphologies of Block Copolymer Melts.

Degree: 2019, University of California, Santa Barbara

  Block copolymers are composed of chemically distinct polymer chains that can be covalently linked in a variety of sequences and architectures. They are ubiquitous… (more)

Subjects/Keywords: Computational physics; Computational chemistry

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APA (6th Edition):

Tsai, C. L. (2019). Heuristic Algorithms for Agnostically Identifying the Globally Stable and Competitive Metastable Morphologies of Block Copolymer Melts. (Thesis). University of California, Santa Barbara. Retrieved from http://pqdtopen.proquest.com/#viewpdf?dispub=13423067

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):

Tsai, Carol Leanne. “Heuristic Algorithms for Agnostically Identifying the Globally Stable and Competitive Metastable Morphologies of Block Copolymer Melts.” 2019. Thesis, University of California, Santa Barbara. Accessed September 19, 2019. http://pqdtopen.proquest.com/#viewpdf?dispub=13423067.

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

MLA Handbook (7th Edition):

Tsai, Carol Leanne. “Heuristic Algorithms for Agnostically Identifying the Globally Stable and Competitive Metastable Morphologies of Block Copolymer Melts.” 2019. Web. 19 Sep 2019.

Vancouver:

Tsai CL. Heuristic Algorithms for Agnostically Identifying the Globally Stable and Competitive Metastable Morphologies of Block Copolymer Melts. [Internet] [Thesis]. University of California, Santa Barbara; 2019. [cited 2019 Sep 19]. Available from: http://pqdtopen.proquest.com/#viewpdf?dispub=13423067.

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

Council of Science Editors:

Tsai CL. Heuristic Algorithms for Agnostically Identifying the Globally Stable and Competitive Metastable Morphologies of Block Copolymer Melts. [Thesis]. University of California, Santa Barbara; 2019. Available from: http://pqdtopen.proquest.com/#viewpdf?dispub=13423067

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


University of California – San Diego

13. Bajaj, Pushp. A Molecular Perspective on Ion Hydration.

Degree: Chemistry, 2018, University of California – San Diego

 Hydration of anions, particularly halide ions, presents a particularly challenging problem where due to strong intermolecular interactions the ion can significantly alter the hydrogen bonding… (more)

Subjects/Keywords: Chemistry; Computational chemistry; Physical chemistry

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APA (6th Edition):

Bajaj, P. (2018). A Molecular Perspective on Ion Hydration. (Thesis). University of California – San Diego. Retrieved from http://www.escholarship.org/uc/item/3338k3vr

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):

Bajaj, Pushp. “A Molecular Perspective on Ion Hydration.” 2018. Thesis, University of California – San Diego. Accessed September 19, 2019. http://www.escholarship.org/uc/item/3338k3vr.

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

MLA Handbook (7th Edition):

Bajaj, Pushp. “A Molecular Perspective on Ion Hydration.” 2018. Web. 19 Sep 2019.

Vancouver:

Bajaj P. A Molecular Perspective on Ion Hydration. [Internet] [Thesis]. University of California – San Diego; 2018. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/3338k3vr.

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

Council of Science Editors:

Bajaj P. A Molecular Perspective on Ion Hydration. [Thesis]. University of California – San Diego; 2018. Available from: http://www.escholarship.org/uc/item/3338k3vr

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


Duke University

14. Al-Saadon, Rachael. Transformations and Photophysical Properties of Organic Molecules .

Degree: 2018, Duke University

  In this dissertation we set out to describe the excited state properties of organic molecules as well as the inherent reactivity of organic molecules… (more)

Subjects/Keywords: Chemistry; Computational chemistry; Molecular chemistry

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APA (6th Edition):

Al-Saadon, R. (2018). Transformations and Photophysical Properties of Organic Molecules . (Thesis). Duke University. Retrieved from http://hdl.handle.net/10161/16825

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):

Al-Saadon, Rachael. “Transformations and Photophysical Properties of Organic Molecules .” 2018. Thesis, Duke University. Accessed September 19, 2019. http://hdl.handle.net/10161/16825.

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

MLA Handbook (7th Edition):

Al-Saadon, Rachael. “Transformations and Photophysical Properties of Organic Molecules .” 2018. Web. 19 Sep 2019.

Vancouver:

Al-Saadon R. Transformations and Photophysical Properties of Organic Molecules . [Internet] [Thesis]. Duke University; 2018. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/10161/16825.

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

Council of Science Editors:

Al-Saadon R. Transformations and Photophysical Properties of Organic Molecules . [Thesis]. Duke University; 2018. Available from: http://hdl.handle.net/10161/16825

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


University of Georgia

15. Sokolov, Alexander Yuryevich. Development of density cumulant functional theory.

Degree: PhD, Chemistry, 2014, University of Georgia

 Ab initio quantum chemistry has been dominated by the wavefunction-based approaches to electron correlation. Alternatively, methods that seek approximate solutions in terms of the reduced… (more)

Subjects/Keywords: computational quantum chemistry

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

APA (6th Edition):

Sokolov, A. Y. (2014). Development of density cumulant functional theory. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/sokolov_alexander_y_201405_phd

Chicago Manual of Style (16th Edition):

Sokolov, Alexander Yuryevich. “Development of density cumulant functional theory.” 2014. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/sokolov_alexander_y_201405_phd.

MLA Handbook (7th Edition):

Sokolov, Alexander Yuryevich. “Development of density cumulant functional theory.” 2014. Web. 19 Sep 2019.

Vancouver:

Sokolov AY. Development of density cumulant functional theory. [Internet] [Doctoral dissertation]. University of Georgia; 2014. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/sokolov_alexander_y_201405_phd.

Council of Science Editors:

Sokolov AY. Development of density cumulant functional theory. [Doctoral Dissertation]. University of Georgia; 2014. Available from: http://purl.galileo.usg.edu/uga_etd/sokolov_alexander_y_201405_phd


Texas A&M University

16. Rishard, Mohamed Zuhair Mohamed. Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states.

Degree: 2009, Texas A&M University

 The structures, vibrational frequencies, and potential energy functions of several molecules in their ground and excited electronic states were determined using various spectroscopic and theoretical… (more)

Subjects/Keywords: Spectroscopy; Computational chemistry

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APA (6th Edition):

Rishard, M. Z. M. (2009). Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states. (Thesis). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/ETD-TAMU-2030

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):

Rishard, Mohamed Zuhair Mohamed. “Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states.” 2009. Thesis, Texas A&M University. Accessed September 19, 2019. http://hdl.handle.net/1969.1/ETD-TAMU-2030.

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

MLA Handbook (7th Edition):

Rishard, Mohamed Zuhair Mohamed. “Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states.” 2009. Web. 19 Sep 2019.

Vancouver:

Rishard MZM. Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states. [Internet] [Thesis]. Texas A&M University; 2009. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2030.

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

Council of Science Editors:

Rishard MZM. Spectroscopic and theoretical investigation of selected cyclic and bicyclic molecules in their ground and excited electronic states. [Thesis]. Texas A&M University; 2009. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2030

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

17. Hartman, Joshua Douglas. Accurate and Efficient Methods for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

Degree: Chemistry, 2015, University of California – Riverside

 First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved… (more)

Subjects/Keywords: Chemistry; Computational; Physical

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APA (6th Edition):

Hartman, J. D. (2015). Accurate and Efficient Methods for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals. (Thesis). University of California – Riverside. Retrieved from http://www.escholarship.org/uc/item/7jp4w5pn

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):

Hartman, Joshua Douglas. “Accurate and Efficient Methods for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.” 2015. Thesis, University of California – Riverside. Accessed September 19, 2019. http://www.escholarship.org/uc/item/7jp4w5pn.

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

MLA Handbook (7th Edition):

Hartman, Joshua Douglas. “Accurate and Efficient Methods for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.” 2015. Web. 19 Sep 2019.

Vancouver:

Hartman JD. Accurate and Efficient Methods for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals. [Internet] [Thesis]. University of California – Riverside; 2015. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/7jp4w5pn.

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

Council of Science Editors:

Hartman JD. Accurate and Efficient Methods for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals. [Thesis]. University of California – Riverside; 2015. Available from: http://www.escholarship.org/uc/item/7jp4w5pn

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

18. Keathley, Russell Hudson. Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease.

Degree: 2018, Icahn School of Medicine at Mount Sinai

  The solute carrier family (“SLC”) is a diverse group of membrane transporter proteins expressed ubiquitously throughout the human body. SLC members have been heavily… (more)

Subjects/Keywords: Computational chemistry; Pharmacology

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APA (6th Edition):

Keathley, R. H. (2018). Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease. (Thesis). Icahn School of Medicine at Mount Sinai. Retrieved from http://pqdtopen.proquest.com/#viewpdf?dispub=10931576

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):

Keathley, Russell Hudson. “Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease.” 2018. Thesis, Icahn School of Medicine at Mount Sinai. Accessed September 19, 2019. http://pqdtopen.proquest.com/#viewpdf?dispub=10931576.

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

MLA Handbook (7th Edition):

Keathley, Russell Hudson. “Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease.” 2018. Web. 19 Sep 2019.

Vancouver:

Keathley RH. Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease. [Internet] [Thesis]. Icahn School of Medicine at Mount Sinai; 2018. [cited 2019 Sep 19]. Available from: http://pqdtopen.proquest.com/#viewpdf?dispub=10931576.

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

Council of Science Editors:

Keathley RH. Exploring Structure and Function Relationships of the Solute Carrier Protein Family in Disease. [Thesis]. Icahn School of Medicine at Mount Sinai; 2018. Available from: http://pqdtopen.proquest.com/#viewpdf?dispub=10931576

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


University of California – San Francisco

19. Barlow, Kyle Andrew. Increasing the complexity of computational protein modeling methodologies for functional applications in biology.

Degree: Biological and Medical Informatics, 2017, University of California – San Francisco

 While the native states of proteins usually correspond to their free energy minimum, and can often be found with experimental techniques, predicting the folded native… (more)

Subjects/Keywords: Computational chemistry; Bioinformatics

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APA (6th Edition):

Barlow, K. A. (2017). Increasing the complexity of computational protein modeling methodologies for functional applications in biology. (Thesis). University of California – San Francisco. Retrieved from http://www.escholarship.org/uc/item/649785wr

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):

Barlow, Kyle Andrew. “Increasing the complexity of computational protein modeling methodologies for functional applications in biology.” 2017. Thesis, University of California – San Francisco. Accessed September 19, 2019. http://www.escholarship.org/uc/item/649785wr.

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

MLA Handbook (7th Edition):

Barlow, Kyle Andrew. “Increasing the complexity of computational protein modeling methodologies for functional applications in biology.” 2017. Web. 19 Sep 2019.

Vancouver:

Barlow KA. Increasing the complexity of computational protein modeling methodologies for functional applications in biology. [Internet] [Thesis]. University of California – San Francisco; 2017. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/649785wr.

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

Council of Science Editors:

Barlow KA. Increasing the complexity of computational protein modeling methodologies for functional applications in biology. [Thesis]. University of California – San Francisco; 2017. Available from: http://www.escholarship.org/uc/item/649785wr

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


Dalhousie University

20. Lu, Simiao. Computational Models of Organotin-Mediated Alkylation of Diols.

Degree: MS, Department of Chemistry, 2013, Dalhousie University

 Dialkylstannylene acetals are tin-containing species employed extensively as intermediates to facilitate high-yielding and regioselective monosubstitution reactions of diols or polyols with various electrophiles, which is… (more)

Subjects/Keywords: Organotin Chemistry; Computational Chemistry

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APA (6th Edition):

Lu, S. (2013). Computational Models of Organotin-Mediated Alkylation of Diols. (Masters Thesis). Dalhousie University. Retrieved from http://hdl.handle.net/10222/36280

Chicago Manual of Style (16th Edition):

Lu, Simiao. “Computational Models of Organotin-Mediated Alkylation of Diols.” 2013. Masters Thesis, Dalhousie University. Accessed September 19, 2019. http://hdl.handle.net/10222/36280.

MLA Handbook (7th Edition):

Lu, Simiao. “Computational Models of Organotin-Mediated Alkylation of Diols.” 2013. Web. 19 Sep 2019.

Vancouver:

Lu S. Computational Models of Organotin-Mediated Alkylation of Diols. [Internet] [Masters thesis]. Dalhousie University; 2013. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/10222/36280.

Council of Science Editors:

Lu S. Computational Models of Organotin-Mediated Alkylation of Diols. [Masters Thesis]. Dalhousie University; 2013. Available from: http://hdl.handle.net/10222/36280


UCLA

21. He, Cyndi Qixin. Quantum Mechanical Elucidations of the Mechanisms, Reactivities, and Selectivities of Organocatalysis and Cycloadditions.

Degree: Chemistry, 2018, UCLA

 Organocatalysis, the use of small organic molecules to accelerate organic reactions, has been of significant interest to synthetic chemists, and publications in this field have… (more)

Subjects/Keywords: Organic chemistry; Computational chemistry

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APA (6th Edition):

He, C. Q. (2018). Quantum Mechanical Elucidations of the Mechanisms, Reactivities, and Selectivities of Organocatalysis and Cycloadditions. (Thesis). UCLA. Retrieved from http://www.escholarship.org/uc/item/2546g48d

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):

He, Cyndi Qixin. “Quantum Mechanical Elucidations of the Mechanisms, Reactivities, and Selectivities of Organocatalysis and Cycloadditions.” 2018. Thesis, UCLA. Accessed September 19, 2019. http://www.escholarship.org/uc/item/2546g48d.

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

MLA Handbook (7th Edition):

He, Cyndi Qixin. “Quantum Mechanical Elucidations of the Mechanisms, Reactivities, and Selectivities of Organocatalysis and Cycloadditions.” 2018. Web. 19 Sep 2019.

Vancouver:

He CQ. Quantum Mechanical Elucidations of the Mechanisms, Reactivities, and Selectivities of Organocatalysis and Cycloadditions. [Internet] [Thesis]. UCLA; 2018. [cited 2019 Sep 19]. Available from: http://www.escholarship.org/uc/item/2546g48d.

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

Council of Science Editors:

He CQ. Quantum Mechanical Elucidations of the Mechanisms, Reactivities, and Selectivities of Organocatalysis and Cycloadditions. [Thesis]. UCLA; 2018. Available from: http://www.escholarship.org/uc/item/2546g48d

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


University of Manitoba

22. Cuthbert, Eric. A high- throughput experimental/computational investigation of zirconium and hafnium o4 catalysts for propene polymerization.

Degree: Chemistry, 2019, University of Manitoba

 Group IV O4 catalysts are interesting due to their high activity, isotacticity and molecular weight capabilities for propene polymerization which justifies their use on commercial/industrial… (more)

Subjects/Keywords: Chemistry; Olefin Polymerization; Computational Chemistry

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APA (6th Edition):

Cuthbert, E. (2019). A high- throughput experimental/computational investigation of zirconium and hafnium o4 catalysts for propene polymerization. (Thesis). University of Manitoba. Retrieved from http://hdl.handle.net/1993/34136

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):

Cuthbert, Eric. “A high- throughput experimental/computational investigation of zirconium and hafnium o4 catalysts for propene polymerization.” 2019. Thesis, University of Manitoba. Accessed September 19, 2019. http://hdl.handle.net/1993/34136.

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

MLA Handbook (7th Edition):

Cuthbert, Eric. “A high- throughput experimental/computational investigation of zirconium and hafnium o4 catalysts for propene polymerization.” 2019. Web. 19 Sep 2019.

Vancouver:

Cuthbert E. A high- throughput experimental/computational investigation of zirconium and hafnium o4 catalysts for propene polymerization. [Internet] [Thesis]. University of Manitoba; 2019. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/1993/34136.

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

Council of Science Editors:

Cuthbert E. A high- throughput experimental/computational investigation of zirconium and hafnium o4 catalysts for propene polymerization. [Thesis]. University of Manitoba; 2019. Available from: http://hdl.handle.net/1993/34136

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


University of Vienna

23. Gastegger, Michael. Artificial Intelligence in Theoretical Chemistry.

Degree: 2017, University of Vienna

Strategien aus dem Forschungsbereich der künstlichen Intelligenz und insbesondere dem Gebiet des maschinellen Lernens eröffnen vielversprechende alternative Lösungswege für zahlreiche Probleme aus der theoretischen Chemie.… (more)

Subjects/Keywords: 35.11 Quantenchemie, chemische Bindung; 35.22 Physikalische Chemie: Sonstiges; 35.06 Computeranwendungen; 54.72 Künstliche Intelligenz; Maschinelles Lernen / Künstliche Intelligenz / Theoretische Chemie / Computergestützte Chemie; Machine learning / Artificial Inteligence / Theoretical Chemistry / Computational Chemistry

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APA (6th Edition):

Gastegger, M. (2017). Artificial Intelligence in Theoretical Chemistry. (Thesis). University of Vienna. Retrieved from http://othes.univie.ac.at/48122/

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):

Gastegger, Michael. “Artificial Intelligence in Theoretical Chemistry.” 2017. Thesis, University of Vienna. Accessed September 19, 2019. http://othes.univie.ac.at/48122/.

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

MLA Handbook (7th Edition):

Gastegger, Michael. “Artificial Intelligence in Theoretical Chemistry.” 2017. Web. 19 Sep 2019.

Vancouver:

Gastegger M. Artificial Intelligence in Theoretical Chemistry. [Internet] [Thesis]. University of Vienna; 2017. [cited 2019 Sep 19]. Available from: http://othes.univie.ac.at/48122/.

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

Council of Science Editors:

Gastegger M. Artificial Intelligence in Theoretical Chemistry. [Thesis]. University of Vienna; 2017. Available from: http://othes.univie.ac.at/48122/

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


University of Oxford

24. Randisi, Ferdinando. Theory and simulation of twisted DNA duplexes.

Degree: PhD, 2019, University of Oxford

 We use basic statistical mechanics and computer simulations with coarse-grained models to investigate the response of (inhomogeneous) DNA duplexes to linear and torsional mechanical stress.… (more)

Subjects/Keywords: Computational physics; Biochemistry; Computational chemistry; Molecular biology

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APA (6th Edition):

Randisi, F. (2019). Theory and simulation of twisted DNA duplexes. (Doctoral Dissertation). University of Oxford. Retrieved from http://ora.ox.ac.uk/objects/uuid:1b8cf9be-8034-4aed-b488-35e7a3c7c97f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.780718

Chicago Manual of Style (16th Edition):

Randisi, Ferdinando. “Theory and simulation of twisted DNA duplexes.” 2019. Doctoral Dissertation, University of Oxford. Accessed September 19, 2019. http://ora.ox.ac.uk/objects/uuid:1b8cf9be-8034-4aed-b488-35e7a3c7c97f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.780718.

MLA Handbook (7th Edition):

Randisi, Ferdinando. “Theory and simulation of twisted DNA duplexes.” 2019. Web. 19 Sep 2019.

Vancouver:

Randisi F. Theory and simulation of twisted DNA duplexes. [Internet] [Doctoral dissertation]. University of Oxford; 2019. [cited 2019 Sep 19]. Available from: http://ora.ox.ac.uk/objects/uuid:1b8cf9be-8034-4aed-b488-35e7a3c7c97f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.780718.

Council of Science Editors:

Randisi F. Theory and simulation of twisted DNA duplexes. [Doctoral Dissertation]. University of Oxford; 2019. Available from: http://ora.ox.ac.uk/objects/uuid:1b8cf9be-8034-4aed-b488-35e7a3c7c97f ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.780718


Dalhousie University

25. Plucinski, Michal. LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL.

Degree: MS, Department of Chemistry, 2014, Dalhousie University

 The Makishima Mackenzie model, used to predict the elastic properties of glass, is explored in terms of both accuracy and predictive properties. Its limitations are… (more)

Subjects/Keywords: Chemistry; Materials Science; Computational Chemistry; Physical Chemistry

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APA (6th Edition):

Plucinski, M. (2014). LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL. (Masters Thesis). Dalhousie University. Retrieved from http://hdl.handle.net/10222/55953

Chicago Manual of Style (16th Edition):

Plucinski, Michal. “LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL.” 2014. Masters Thesis, Dalhousie University. Accessed September 19, 2019. http://hdl.handle.net/10222/55953.

MLA Handbook (7th Edition):

Plucinski, Michal. “LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL.” 2014. Web. 19 Sep 2019.

Vancouver:

Plucinski M. LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL. [Internet] [Masters thesis]. Dalhousie University; 2014. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/10222/55953.

Council of Science Editors:

Plucinski M. LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL. [Masters Thesis]. Dalhousie University; 2014. Available from: http://hdl.handle.net/10222/55953


Iowa State University

26. Hull, Emily A. The metallic thread in a patchwork thesis.

Degree: 2014, Iowa State University

 A general overview of computational chemistry is presented. Computational studies of macrocyclic rhodium and cobalt compounds were performed at various levels of theory. Computational studies… (more)

Subjects/Keywords: Chemistry; computational chemistry; macrocyclic rhodium; cobalt; Chemistry

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APA (6th Edition):

Hull, E. A. (2014). The metallic thread in a patchwork thesis. (Thesis). Iowa State University. Retrieved from https://lib.dr.iastate.edu/etd/14182

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):

Hull, Emily A. “The metallic thread in a patchwork thesis.” 2014. Thesis, Iowa State University. Accessed September 19, 2019. https://lib.dr.iastate.edu/etd/14182.

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

MLA Handbook (7th Edition):

Hull, Emily A. “The metallic thread in a patchwork thesis.” 2014. Web. 19 Sep 2019.

Vancouver:

Hull EA. The metallic thread in a patchwork thesis. [Internet] [Thesis]. Iowa State University; 2014. [cited 2019 Sep 19]. Available from: https://lib.dr.iastate.edu/etd/14182.

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

Council of Science Editors:

Hull EA. The metallic thread in a patchwork thesis. [Thesis]. Iowa State University; 2014. Available from: https://lib.dr.iastate.edu/etd/14182

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


University of Georgia

27. Owens, Zachary Thomas. Hydrogen bridging in the compounds X2H (X = AL, SI, P, S).

Degree: MS, Chemistry, 2006, University of Georgia

 X2H hydrides (X=Al, Si, P, and S) have been investigated using coupled cluster theory with single, double, and triple excitations, the latter incorporated as a… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Owens, Z. T. (2006). Hydrogen bridging in the compounds X2H (X = AL, SI, P, S). (Masters Thesis). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/owens_zachary_t_200612_ms

Chicago Manual of Style (16th Edition):

Owens, Zachary Thomas. “Hydrogen bridging in the compounds X2H (X = AL, SI, P, S).” 2006. Masters Thesis, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/owens_zachary_t_200612_ms.

MLA Handbook (7th Edition):

Owens, Zachary Thomas. “Hydrogen bridging in the compounds X2H (X = AL, SI, P, S).” 2006. Web. 19 Sep 2019.

Vancouver:

Owens ZT. Hydrogen bridging in the compounds X2H (X = AL, SI, P, S). [Internet] [Masters thesis]. University of Georgia; 2006. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/owens_zachary_t_200612_ms.

Council of Science Editors:

Owens ZT. Hydrogen bridging in the compounds X2H (X = AL, SI, P, S). [Masters Thesis]. University of Georgia; 2006. Available from: http://purl.galileo.usg.edu/uga_etd/owens_zachary_t_200612_ms


University of Georgia

28. Wodrich, Matthew Davisson. Evaluation of fundamental organic concepts.

Degree: PhD, Chemistry, 2006, University of Georgia

 The concept of protobranching, defined as the net stabilization provided by 1,3-alkyl-alkyl interactions in all branched and n-alkanes except methane and ethane, and its implications… (more)

Subjects/Keywords: computational chemistry

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APA (6th Edition):

Wodrich, M. D. (2006). Evaluation of fundamental organic concepts. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wodrich_matthew_d_200612_phd

Chicago Manual of Style (16th Edition):

Wodrich, Matthew Davisson. “Evaluation of fundamental organic concepts.” 2006. Doctoral Dissertation, University of Georgia. Accessed September 19, 2019. http://purl.galileo.usg.edu/uga_etd/wodrich_matthew_d_200612_phd.

MLA Handbook (7th Edition):

Wodrich, Matthew Davisson. “Evaluation of fundamental organic concepts.” 2006. Web. 19 Sep 2019.

Vancouver:

Wodrich MD. Evaluation of fundamental organic concepts. [Internet] [Doctoral dissertation]. University of Georgia; 2006. [cited 2019 Sep 19]. Available from: http://purl.galileo.usg.edu/uga_etd/wodrich_matthew_d_200612_phd.

Council of Science Editors:

Wodrich MD. Evaluation of fundamental organic concepts. [Doctoral Dissertation]. University of Georgia; 2006. Available from: http://purl.galileo.usg.edu/uga_etd/wodrich_matthew_d_200612_phd


University of Alberta

29. Fitzsimmons, Amelia Caroline. Theoretical Studies of Novel Radon-Containing Molecules.

Degree: PhD, Department of Chemistry, 2014, University of Alberta

 The chemistry of radon is best understood in the context of the periodic relationship between radon and its lighter cousin xenon. I have studied several… (more)

Subjects/Keywords: MCP; computational chemistry; Radon

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

APA (6th Edition):

Fitzsimmons, A. C. (2014). Theoretical Studies of Novel Radon-Containing Molecules. (Doctoral Dissertation). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/c1c18df86s

Chicago Manual of Style (16th Edition):

Fitzsimmons, Amelia Caroline. “Theoretical Studies of Novel Radon-Containing Molecules.” 2014. Doctoral Dissertation, University of Alberta. Accessed September 19, 2019. https://era.library.ualberta.ca/files/c1c18df86s.

MLA Handbook (7th Edition):

Fitzsimmons, Amelia Caroline. “Theoretical Studies of Novel Radon-Containing Molecules.” 2014. Web. 19 Sep 2019.

Vancouver:

Fitzsimmons AC. Theoretical Studies of Novel Radon-Containing Molecules. [Internet] [Doctoral dissertation]. University of Alberta; 2014. [cited 2019 Sep 19]. Available from: https://era.library.ualberta.ca/files/c1c18df86s.

Council of Science Editors:

Fitzsimmons AC. Theoretical Studies of Novel Radon-Containing Molecules. [Doctoral Dissertation]. University of Alberta; 2014. Available from: https://era.library.ualberta.ca/files/c1c18df86s


Texas A&M University

30. Carey, Ralph. Electron, Photon, and Positron Scattering Dynamics of Complex Molecular Targets.

Degree: 2012, Texas A&M University

 Electron scattering cross sections have been computed for pyridine and pyrimidine using the static-exchange approximation with model potential to account for dynamic electron correlation. To… (more)

Subjects/Keywords: Photoionization; electron scattering; computational chemistry

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

APA (6th Edition):

Carey, R. (2012). Electron, Photon, and Positron Scattering Dynamics of Complex Molecular Targets. (Thesis). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/ETD-TAMU-2012-05-11227

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):

Carey, Ralph. “Electron, Photon, and Positron Scattering Dynamics of Complex Molecular Targets.” 2012. Thesis, Texas A&M University. Accessed September 19, 2019. http://hdl.handle.net/1969.1/ETD-TAMU-2012-05-11227.

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

MLA Handbook (7th Edition):

Carey, Ralph. “Electron, Photon, and Positron Scattering Dynamics of Complex Molecular Targets.” 2012. Web. 19 Sep 2019.

Vancouver:

Carey R. Electron, Photon, and Positron Scattering Dynamics of Complex Molecular Targets. [Internet] [Thesis]. Texas A&M University; 2012. [cited 2019 Sep 19]. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2012-05-11227.

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

Council of Science Editors:

Carey R. Electron, Photon, and Positron Scattering Dynamics of Complex Molecular Targets. [Thesis]. Texas A&M University; 2012. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2012-05-11227

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

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