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You searched for subject:(Coupled cluster theory). Showing records 1 – 30 of 46 total matches.

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University of Georgia

1. Simmonett, Andrew Craig. High accuracy ab initio quantum chemistry in combustion studies.

Degree: PhD, Chemistry, 2008, University of Georgia

 The thermochemistry and spectral properties of intermediates and transition structures, found in combustion environments, are computed using rigorous computational techniques. The highly accurate coupled cluster(more)

Subjects/Keywords: coupled cluster theory

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APA (6th Edition):

Simmonett, A. C. (2008). High accuracy ab initio quantum chemistry in combustion studies. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/simmonett_andrew_c_200805_phd

Chicago Manual of Style (16th Edition):

Simmonett, Andrew Craig. “High accuracy ab initio quantum chemistry in combustion studies.” 2008. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://purl.galileo.usg.edu/uga_etd/simmonett_andrew_c_200805_phd.

MLA Handbook (7th Edition):

Simmonett, Andrew Craig. “High accuracy ab initio quantum chemistry in combustion studies.” 2008. Web. 22 Oct 2019.

Vancouver:

Simmonett AC. High accuracy ab initio quantum chemistry in combustion studies. [Internet] [Doctoral dissertation]. University of Georgia; 2008. [cited 2019 Oct 22]. Available from: http://purl.galileo.usg.edu/uga_etd/simmonett_andrew_c_200805_phd.

Council of Science Editors:

Simmonett AC. High accuracy ab initio quantum chemistry in combustion studies. [Doctoral Dissertation]. University of Georgia; 2008. Available from: http://purl.galileo.usg.edu/uga_etd/simmonett_andrew_c_200805_phd


University of Georgia

2. Evangelista, Francesco. Multireference coupled cluster theory.

Degree: PhD, Chemistry, 2008, University of Georgia

 In this dissertation we have developed and applied the state specific multireference coupled cluster theory suggested by Mukherjee and co workers (Mk-MRCC). For model systems,… (more)

Subjects/Keywords: coupled cluster theory

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APA (6th Edition):

Evangelista, F. (2008). Multireference coupled cluster theory. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/evangelista_francesco_200812_phd

Chicago Manual of Style (16th Edition):

Evangelista, Francesco. “Multireference coupled cluster theory.” 2008. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://purl.galileo.usg.edu/uga_etd/evangelista_francesco_200812_phd.

MLA Handbook (7th Edition):

Evangelista, Francesco. “Multireference coupled cluster theory.” 2008. Web. 22 Oct 2019.

Vancouver:

Evangelista F. Multireference coupled cluster theory. [Internet] [Doctoral dissertation]. University of Georgia; 2008. [cited 2019 Oct 22]. Available from: http://purl.galileo.usg.edu/uga_etd/evangelista_francesco_200812_phd.

Council of Science Editors:

Evangelista F. Multireference coupled cluster theory. [Doctoral Dissertation]. University of Georgia; 2008. Available from: http://purl.galileo.usg.edu/uga_etd/evangelista_francesco_200812_phd


University of Georgia

3. Vaughn, Alexander Edward. Applications of multireference coupled cluster theory.

Degree: PhD, Chemistry, 2014, University of Georgia

 In this work, Mukherjee multireference and single reference coupled cluster theory has been applied to the cyclobutanetetraone and trimethylene systems. Computations performed on cyclobutanetetraone have… (more)

Subjects/Keywords: multireference coupled cluster theory

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APA (6th Edition):

Vaughn, A. E. (2014). Applications of multireference coupled cluster theory. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/vaughn_alexander_e_201405_phd

Chicago Manual of Style (16th Edition):

Vaughn, Alexander Edward. “Applications of multireference coupled cluster theory.” 2014. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://purl.galileo.usg.edu/uga_etd/vaughn_alexander_e_201405_phd.

MLA Handbook (7th Edition):

Vaughn, Alexander Edward. “Applications of multireference coupled cluster theory.” 2014. Web. 22 Oct 2019.

Vancouver:

Vaughn AE. Applications of multireference coupled cluster theory. [Internet] [Doctoral dissertation]. University of Georgia; 2014. [cited 2019 Oct 22]. Available from: http://purl.galileo.usg.edu/uga_etd/vaughn_alexander_e_201405_phd.

Council of Science Editors:

Vaughn AE. Applications of multireference coupled cluster theory. [Doctoral Dissertation]. University of Georgia; 2014. Available from: http://purl.galileo.usg.edu/uga_etd/vaughn_alexander_e_201405_phd


University of Waterloo

4. Huntington, Lee Michael. Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package.

Degree: 2015, University of Waterloo

 Over the past 50 years, single-reference coupled-cluster theory has emerged as a cornerstone of quantum chemistry. While it is an accurate methodology for the calculation… (more)

Subjects/Keywords: Coupled-Cluster Theory; Excited States; Multireference Coupled-Cluster; Automatic Code Generation

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APA (6th Edition):

Huntington, L. M. (2015). Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package. (Thesis). University of Waterloo. Retrieved from http://hdl.handle.net/10012/9778

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):

Huntington, Lee Michael. “Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package.” 2015. Thesis, University of Waterloo. Accessed October 22, 2019. http://hdl.handle.net/10012/9778.

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

MLA Handbook (7th Edition):

Huntington, Lee Michael. “Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package.” 2015. Web. 22 Oct 2019.

Vancouver:

Huntington LM. Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package. [Internet] [Thesis]. University of Waterloo; 2015. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10012/9778.

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

Council of Science Editors:

Huntington LM. Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package. [Thesis]. University of Waterloo; 2015. Available from: http://hdl.handle.net/10012/9778

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


Rice University

5. Qiu, Yiheng. Merging symmetry projection with coupled cluster theory.

Degree: PhD, Natural Sciences, 2018, Rice University

 The goal of electronic structure theory is to solve the time-independent Schrodinger equation with a method that scales polynomially with the system size. The problem… (more)

Subjects/Keywords: coupled cluster theory; symmetry projection; strong correlation

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APA (6th Edition):

Qiu, Y. (2018). Merging symmetry projection with coupled cluster theory. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/105854

Chicago Manual of Style (16th Edition):

Qiu, Yiheng. “Merging symmetry projection with coupled cluster theory.” 2018. Doctoral Dissertation, Rice University. Accessed October 22, 2019. http://hdl.handle.net/1911/105854.

MLA Handbook (7th Edition):

Qiu, Yiheng. “Merging symmetry projection with coupled cluster theory.” 2018. Web. 22 Oct 2019.

Vancouver:

Qiu Y. Merging symmetry projection with coupled cluster theory. [Internet] [Doctoral dissertation]. Rice University; 2018. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1911/105854.

Council of Science Editors:

Qiu Y. Merging symmetry projection with coupled cluster theory. [Doctoral Dissertation]. Rice University; 2018. Available from: http://hdl.handle.net/1911/105854


Johannes Gutenberg Universität Mainz

6. Mück, Leonie Anna. Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry.

Degree: 2012, Johannes Gutenberg Universität Mainz

Diese Dissertation demonstriert und verbessert die Vorhersagekraft der Coupled-Cluster-Theorie im Hinblick auf die hochgenaue Berechnung von Moleküleigenschaften. Die Demonstration erfolgt mittels Extrapolations- und Additivitätstechniken in… (more)

Subjects/Keywords: Theoretische Chemie, Coupled-Cluster-Theorie; Theoretical Chemistry, Coupled-Cluster Theory; Chemistry and allied sciences

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APA (6th Edition):

Mück, L. A. (2012). Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/

Chicago Manual of Style (16th Edition):

Mück, Leonie Anna. “Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry.” 2012. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed October 22, 2019. http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/.

MLA Handbook (7th Edition):

Mück, Leonie Anna. “Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry.” 2012. Web. 22 Oct 2019.

Vancouver:

Mück LA. Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2012. [cited 2019 Oct 22]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/.

Council of Science Editors:

Mück LA. Highly accurate quantum chemistry : spin-orbit splittings via multireference coupled-cluster methods and applications in heavy-atom main-group chemistry. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2012. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3400/


Johannes Gutenberg Universität Mainz

7. Pabst, Mathias. Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere.

Degree: 2011, Johannes Gutenberg Universität Mainz

 Die Themengebiete dieser Arbeit umfassen sowohl methodische Weiterentwicklungen im Rahmen der ab initio zweiter Ordnungsmethoden CC2 und ADC(2) als auch Anwendungen dieser Weiterentwick-lungen auf aktuelle… (more)

Subjects/Keywords: Übergangsmomente, Coupled-Cluster-Theorie, angeregte Zustände, Triplett, Excimere; Transition moments, Coupled-Cluster theory, excited states, triplet, excimer; Chemistry and allied sciences

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APA (6th Edition):

Pabst, M. (2011). Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/

Chicago Manual of Style (16th Edition):

Pabst, Mathias. “Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere.” 2011. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed October 22, 2019. http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/.

MLA Handbook (7th Edition):

Pabst, Mathias. “Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere.” 2011. Web. 22 Oct 2019.

Vancouver:

Pabst M. Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2011. [cited 2019 Oct 22]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/.

Council of Science Editors:

Pabst M. Übergangsmomente zwischen angeregten Zuständen mit der RI-CC2-Methode: Implementierung und Anwendung auf Triplett-Excimere. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2011. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2011/2761/


Johannes Gutenberg Universität Mainz

8. Jagau, Thomas-Christian. Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory.

Degree: 2012, Johannes Gutenberg Universität Mainz

Coupled-cluster (CC) theory is one of the most successful approaches in high-accuracy quantum chemistry. The present thesis makes a number of contributions to the determination… (more)

Subjects/Keywords: Theoretische Chemie; Quantenchemie; Coupled-Cluster-Theorie; theoretical chemistry; quantum chemistry; coupled-cluster theory; Chemistry and allied sciences

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APA (6th Edition):

Jagau, T. (2012). Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/

Chicago Manual of Style (16th Edition):

Jagau, Thomas-Christian. “Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory.” 2012. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed October 22, 2019. http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/.

MLA Handbook (7th Edition):

Jagau, Thomas-Christian. “Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory.” 2012. Web. 22 Oct 2019.

Vancouver:

Jagau T. Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2012. [cited 2019 Oct 22]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/.

Council of Science Editors:

Jagau T. Higher-order molecular properties and excitation energies in single-reference and multireference coupled-cluster theory. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2012. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3439/

9. Magers, David Brandon. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.

Degree: PhD, Chemistry, 2014, University of Georgia

 Modern ab initio electronic theory provides an accurate method to compute molecular properties of subchemical accuracy. Despite recent advances and developments, many challenges arise that… (more)

Subjects/Keywords: coupled cluster theory

COUPLED CLUSTER THEORY As modern quantum chemistry advanced, a huge leap forward was made with… …the development and implementation of coupled cluster theory.12–14 Today coupled cluster… …Two properties that benefit coupled cluster theory is being both size extensive and size… …designed to systematically converge to the complete basis set limit. Also coupled cluster theory… …coupled cluster equations the energy approaches the FCI energy. Coupled cluster theory is… 

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APA (6th Edition):

Magers, D. B. (2014). Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/magers_david_b_201405_phd

Chicago Manual of Style (16th Edition):

Magers, David Brandon. “Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.” 2014. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://purl.galileo.usg.edu/uga_etd/magers_david_b_201405_phd.

MLA Handbook (7th Edition):

Magers, David Brandon. “Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.” 2014. Web. 22 Oct 2019.

Vancouver:

Magers DB. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. [Internet] [Doctoral dissertation]. University of Georgia; 2014. [cited 2019 Oct 22]. Available from: http://purl.galileo.usg.edu/uga_etd/magers_david_b_201405_phd.

Council of Science Editors:

Magers DB. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. [Doctoral Dissertation]. University of Georgia; 2014. Available from: http://purl.galileo.usg.edu/uga_etd/magers_david_b_201405_phd


University of Waterloo

10. Steffen, Johnathan. Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni).

Degree: 2018, University of Waterloo

 Multi Reference Equation of Motion Coupled Cluster (MREOM-CC) is an electronic structure method that allows the calculation of many electronic states simultaneously. A sequence of… (more)

Subjects/Keywords: Coupled-Cluster Theory; Excited States; Multi Reference; Transition Metals

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APA (6th Edition):

Steffen, J. (2018). Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni). (Thesis). University of Waterloo. Retrieved from http://hdl.handle.net/10012/12955

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):

Steffen, Johnathan. “Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni).” 2018. Thesis, University of Waterloo. Accessed October 22, 2019. http://hdl.handle.net/10012/12955.

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

MLA Handbook (7th Edition):

Steffen, Johnathan. “Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni).” 2018. Web. 22 Oct 2019.

Vancouver:

Steffen J. Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni). [Internet] [Thesis]. University of Waterloo; 2018. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10012/12955.

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

Council of Science Editors:

Steffen J. Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni). [Thesis]. University of Waterloo; 2018. Available from: http://hdl.handle.net/10012/12955

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


Rice University

11. Gomez, John A. Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory.

Degree: MS, Natural Sciences, 2017, Rice University

 In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other… (more)

Subjects/Keywords: spin projected Hartree-Fock; coupled cluster theory; strong correlation

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APA (6th Edition):

Gomez, J. A. (2017). Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory. (Masters Thesis). Rice University. Retrieved from http://hdl.handle.net/1911/96063

Chicago Manual of Style (16th Edition):

Gomez, John A. “Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory.” 2017. Masters Thesis, Rice University. Accessed October 22, 2019. http://hdl.handle.net/1911/96063.

MLA Handbook (7th Edition):

Gomez, John A. “Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory.” 2017. Web. 22 Oct 2019.

Vancouver:

Gomez JA. Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory. [Internet] [Masters thesis]. Rice University; 2017. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1911/96063.

Council of Science Editors:

Gomez JA. Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory. [Masters Thesis]. Rice University; 2017. Available from: http://hdl.handle.net/1911/96063


Rice University

12. Bulik, Ireneusz W. Electron correlation in extended systems via quantum embedding.

Degree: PhD, Natural Sciences, 2015, Rice University

 The pursuit of accurate and computationally efficient many-body tools capable of describing electron correlation is a major effort of the quantum chemistry community. The accuracy… (more)

Subjects/Keywords: Electron correlation; quantum embedding; density matrix embedding theory; coupled cluster

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APA (6th Edition):

Bulik, I. W. (2015). Electron correlation in extended systems via quantum embedding. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/87720

Chicago Manual of Style (16th Edition):

Bulik, Ireneusz W. “Electron correlation in extended systems via quantum embedding.” 2015. Doctoral Dissertation, Rice University. Accessed October 22, 2019. http://hdl.handle.net/1911/87720.

MLA Handbook (7th Edition):

Bulik, Ireneusz W. “Electron correlation in extended systems via quantum embedding.” 2015. Web. 22 Oct 2019.

Vancouver:

Bulik IW. Electron correlation in extended systems via quantum embedding. [Internet] [Doctoral dissertation]. Rice University; 2015. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1911/87720.

Council of Science Editors:

Bulik IW. Electron correlation in extended systems via quantum embedding. [Doctoral Dissertation]. Rice University; 2015. Available from: http://hdl.handle.net/1911/87720


University of California – Berkeley

13. Azar, Richard Julian. LOCAL CORRELATION MODELS AND APPLICATIONS IN ELECTRONIC STRUCTURE THEORY.

Degree: Chemistry, 2015, University of California – Berkeley

Dynamic inter-electronic correlations are exquisitely local effects responsible for many interesting phenomena in molecular physics, including much or all of mutual attractions between molecules. The main thrust of this work is the development of high-accuracy, low-scaling models of electron correlation exploiting locality in the context of non-covalent interactions.

Subjects/Keywords: Theoretical physics; Chemistry; coupled cluster theory; intermolecular interactions; local correlation methods; perturbation theory

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APA (6th Edition):

Azar, R. J. (2015). LOCAL CORRELATION MODELS AND APPLICATIONS IN ELECTRONIC STRUCTURE THEORY. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/6dg645cg

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):

Azar, Richard Julian. “LOCAL CORRELATION MODELS AND APPLICATIONS IN ELECTRONIC STRUCTURE THEORY.” 2015. Thesis, University of California – Berkeley. Accessed October 22, 2019. http://www.escholarship.org/uc/item/6dg645cg.

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

MLA Handbook (7th Edition):

Azar, Richard Julian. “LOCAL CORRELATION MODELS AND APPLICATIONS IN ELECTRONIC STRUCTURE THEORY.” 2015. Web. 22 Oct 2019.

Vancouver:

Azar RJ. LOCAL CORRELATION MODELS AND APPLICATIONS IN ELECTRONIC STRUCTURE THEORY. [Internet] [Thesis]. University of California – Berkeley; 2015. [cited 2019 Oct 22]. Available from: http://www.escholarship.org/uc/item/6dg645cg.

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

Council of Science Editors:

Azar RJ. LOCAL CORRELATION MODELS AND APPLICATIONS IN ELECTRONIC STRUCTURE THEORY. [Thesis]. University of California – Berkeley; 2015. Available from: http://www.escholarship.org/uc/item/6dg645cg

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


University of Washington

14. Peng, Bo. Towards Accurate and Efficient Description of Excited States.

Degree: PhD, 2016, University of Washington

 The microscopic and molecular-level characterization and understanding of excited states properties and dynamics plays an important role in modern scientic research. Tremendous examples can be… (more)

Subjects/Keywords: Coupled-Cluster; Density Functional Theory; Excited States; Time-Dependent Density Functional Theory; Physical chemistry; chemistry

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APA (6th Edition):

Peng, B. (2016). Towards Accurate and Efficient Description of Excited States. (Doctoral Dissertation). University of Washington. Retrieved from http://hdl.handle.net/1773/36530

Chicago Manual of Style (16th Edition):

Peng, Bo. “Towards Accurate and Efficient Description of Excited States.” 2016. Doctoral Dissertation, University of Washington. Accessed October 22, 2019. http://hdl.handle.net/1773/36530.

MLA Handbook (7th Edition):

Peng, Bo. “Towards Accurate and Efficient Description of Excited States.” 2016. Web. 22 Oct 2019.

Vancouver:

Peng B. Towards Accurate and Efficient Description of Excited States. [Internet] [Doctoral dissertation]. University of Washington; 2016. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/1773/36530.

Council of Science Editors:

Peng B. Towards Accurate and Efficient Description of Excited States. [Doctoral Dissertation]. University of Washington; 2016. Available from: http://hdl.handle.net/1773/36530


University of Georgia

15. Lu, Tongxiang. High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules.

Degree: PhD, Chemistry, 2011, University of Georgia

 The ground states and low-lying triplet states of P2H2 isomers and the associated isomerization transition states have been investigated systematically and the global minimum has… (more)

Subjects/Keywords: coupled cluster theory; Mukherjee multi-reference coupled cluster; vibrational second-order perturbation theory; quartic force field; focal point analysis; basis set extrapolation; computational chemistry

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APA (6th Edition):

Lu, T. (2011). High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/lu_tongxiang_201105_phd

Chicago Manual of Style (16th Edition):

Lu, Tongxiang. “High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules.” 2011. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://purl.galileo.usg.edu/uga_etd/lu_tongxiang_201105_phd.

MLA Handbook (7th Edition):

Lu, Tongxiang. “High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules.” 2011. Web. 22 Oct 2019.

Vancouver:

Lu T. High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules. [Internet] [Doctoral dissertation]. University of Georgia; 2011. [cited 2019 Oct 22]. Available from: http://purl.galileo.usg.edu/uga_etd/lu_tongxiang_201105_phd.

Council of Science Editors:

Lu T. High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules. [Doctoral Dissertation]. University of Georgia; 2011. Available from: http://purl.galileo.usg.edu/uga_etd/lu_tongxiang_201105_phd


Johannes Gutenberg Universität Mainz

16. Berger, Christine. Störungstheoretische Behandlung relativistischer Korrekturen zu Gleichgewichtsstrukturen im Rahmen der Coupled-Cluster-Theorie.

Degree: 2008, Johannes Gutenberg Universität Mainz

 Quantenchemische Untersuchungen von Atomen und Molekülen haben in den letzten Jahren durch die systematische Erweiterung der Methoden und Computerresourcen zunehmend für die Interpretation und Vorhersage… (more)

Subjects/Keywords: Quantenchemie, Coupled-Cluster Theorie, Relativistische Effekte, Direkte Störungstheorie, Gleichgewichtsstrukturen, harmonische Kraftfelder; Quantum chemistry, coupled-cluster theory, relativistic effects, direct perturbation theory, equilibrium structures, harmonic force fields; Chemistry and allied sciences

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APA (6th Edition):

Berger, C. (2008). Störungstheoretische Behandlung relativistischer Korrekturen zu Gleichgewichtsstrukturen im Rahmen der Coupled-Cluster-Theorie. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2009/1933/

Chicago Manual of Style (16th Edition):

Berger, Christine. “Störungstheoretische Behandlung relativistischer Korrekturen zu Gleichgewichtsstrukturen im Rahmen der Coupled-Cluster-Theorie.” 2008. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed October 22, 2019. http://ubm.opus.hbz-nrw.de/volltexte/2009/1933/.

MLA Handbook (7th Edition):

Berger, Christine. “Störungstheoretische Behandlung relativistischer Korrekturen zu Gleichgewichtsstrukturen im Rahmen der Coupled-Cluster-Theorie.” 2008. Web. 22 Oct 2019.

Vancouver:

Berger C. Störungstheoretische Behandlung relativistischer Korrekturen zu Gleichgewichtsstrukturen im Rahmen der Coupled-Cluster-Theorie. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2008. [cited 2019 Oct 22]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2009/1933/.

Council of Science Editors:

Berger C. Störungstheoretische Behandlung relativistischer Korrekturen zu Gleichgewichtsstrukturen im Rahmen der Coupled-Cluster-Theorie. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2008. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2009/1933/


Virginia Tech

17. Peng, Chong. Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches.

Degree: PhD, Chemistry, 2018, Virginia Tech

 Accurate correlated electronic structure methods involve a significant amount of computations and can be only employed to small molecular systems. For example, the coupled-cluster singles,… (more)

Subjects/Keywords: Quantum Chemistry; Electronic Structure Theory; Explicitly Correlated Coupled-Cluster Methods; Parallel Computing

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APA (6th Edition):

Peng, C. (2018). Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/82971

Chicago Manual of Style (16th Edition):

Peng, Chong. “Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches.” 2018. Doctoral Dissertation, Virginia Tech. Accessed October 22, 2019. http://hdl.handle.net/10919/82971.

MLA Handbook (7th Edition):

Peng, Chong. “Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches.” 2018. Web. 22 Oct 2019.

Vancouver:

Peng C. Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches. [Internet] [Doctoral dissertation]. Virginia Tech; 2018. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10919/82971.

Council of Science Editors:

Peng C. Coupled-Cluster Methods for Large Molecular Systems Through Massive Parallelism and Reduced-Scaling Approaches. [Doctoral Dissertation]. Virginia Tech; 2018. Available from: http://hdl.handle.net/10919/82971


Virginia Tech

18. Fortenberry, Ryan Clifton. Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations.

Degree: PhD, Chemistry, 2012, Virginia Tech

 In the search for molecular species in the interstellar medium and extraterrestrial planetary atmospheres, theoretical methods continue to be an invaluable tool to astronomically minded… (more)

Subjects/Keywords: anions; cations; radicals; quartic force fields; dipole-bound states; astrochemistry; coupled cluster theory; theoretical chemistry

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APA (6th Edition):

Fortenberry, R. C. (2012). Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/26329

Chicago Manual of Style (16th Edition):

Fortenberry, Ryan Clifton. “Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations.” 2012. Doctoral Dissertation, Virginia Tech. Accessed October 22, 2019. http://hdl.handle.net/10919/26329.

MLA Handbook (7th Edition):

Fortenberry, Ryan Clifton. “Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations.” 2012. Web. 22 Oct 2019.

Vancouver:

Fortenberry RC. Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations. [Internet] [Doctoral dissertation]. Virginia Tech; 2012. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10919/26329.

Council of Science Editors:

Fortenberry RC. Theoretical Prediction of Electronically Excited States and Vibrational Frequencies of Interstellar and Planetary Radicals, Anions, and Cations. [Doctoral Dissertation]. Virginia Tech; 2012. Available from: http://hdl.handle.net/10919/26329


Iowa State University

19. Sok, Sarom. From the Killing Fields to the self-consistent field: The adventures of a Cambodian refugee in quantum chemistry.

Degree: 2011, Iowa State University

 This thesis will focus on the use of quantum chemical tools to study chemical phenomena in water, specifically the hydrolysis mechanism of 1-substituted silatranes and… (more)

Subjects/Keywords: coupled cluster; density functional theory; p-nitroaniline; quantum chemistry; silatrane; solvent; Chemistry

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APA (6th Edition):

Sok, S. (2011). From the Killing Fields to the self-consistent field: The adventures of a Cambodian refugee in quantum chemistry. (Thesis). Iowa State University. Retrieved from https://lib.dr.iastate.edu/etd/10172

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):

Sok, Sarom. “From the Killing Fields to the self-consistent field: The adventures of a Cambodian refugee in quantum chemistry.” 2011. Thesis, Iowa State University. Accessed October 22, 2019. https://lib.dr.iastate.edu/etd/10172.

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

MLA Handbook (7th Edition):

Sok, Sarom. “From the Killing Fields to the self-consistent field: The adventures of a Cambodian refugee in quantum chemistry.” 2011. Web. 22 Oct 2019.

Vancouver:

Sok S. From the Killing Fields to the self-consistent field: The adventures of a Cambodian refugee in quantum chemistry. [Internet] [Thesis]. Iowa State University; 2011. [cited 2019 Oct 22]. Available from: https://lib.dr.iastate.edu/etd/10172.

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

Council of Science Editors:

Sok S. From the Killing Fields to the self-consistent field: The adventures of a Cambodian refugee in quantum chemistry. [Thesis]. Iowa State University; 2011. Available from: https://lib.dr.iastate.edu/etd/10172

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


Johannes Gutenberg Universität Mainz

20. Hanauer, Matthias. Internally contracted multireference coupled-cluster methods.

Degree: 2013, Johannes Gutenberg Universität Mainz

This thesis details the development of quantum chemical methods for the accurate theoretical description of molecular systems with a complicated electronic structure. In simple cases,… (more)

Subjects/Keywords: Quantenchemie; elektronische Struktur; Coupled-Cluster-Theorie; Multireferenz; Übergangsmetallverbindungen; quantum chemistry; electronic structure; coupled-cluster theory; multireference; transition metal compounds; Chemistry and allied sciences

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APA (6th Edition):

Hanauer, M. (2013). Internally contracted multireference coupled-cluster methods. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2013/3423/

Chicago Manual of Style (16th Edition):

Hanauer, Matthias. “Internally contracted multireference coupled-cluster methods.” 2013. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed October 22, 2019. http://ubm.opus.hbz-nrw.de/volltexte/2013/3423/.

MLA Handbook (7th Edition):

Hanauer, Matthias. “Internally contracted multireference coupled-cluster methods.” 2013. Web. 22 Oct 2019.

Vancouver:

Hanauer M. Internally contracted multireference coupled-cluster methods. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2013. [cited 2019 Oct 22]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3423/.

Council of Science Editors:

Hanauer M. Internally contracted multireference coupled-cluster methods. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2013. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2013/3423/


University of Georgia

21. Wilke, Jeremiah James. Subchemical accuracy in combustion thermochemistry via ab initio methods: from basis set extrapolations to explicitly-correlated wavefunctions.

Degree: PhD, Chemistry, 2011, University of Georgia

 Wavefunction-based methods in quantum chemistry provide simultaneously the most accurate, but also most expensive method for computing molecular properties. In particular, the realm of ``subchemical'… (more)

Subjects/Keywords: coupled cluster theory; Mo ller-Plesset perturbation theory; basis set extrapolation; R12 methods; explicitly-correlated methods; computational thermochemistry; focal point analysis

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APA (6th Edition):

Wilke, J. J. (2011). Subchemical accuracy in combustion thermochemistry via ab initio methods: from basis set extrapolations to explicitly-correlated wavefunctions. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/wilke_jeremiah_j_201105_phd

Chicago Manual of Style (16th Edition):

Wilke, Jeremiah James. “Subchemical accuracy in combustion thermochemistry via ab initio methods: from basis set extrapolations to explicitly-correlated wavefunctions.” 2011. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://purl.galileo.usg.edu/uga_etd/wilke_jeremiah_j_201105_phd.

MLA Handbook (7th Edition):

Wilke, Jeremiah James. “Subchemical accuracy in combustion thermochemistry via ab initio methods: from basis set extrapolations to explicitly-correlated wavefunctions.” 2011. Web. 22 Oct 2019.

Vancouver:

Wilke JJ. Subchemical accuracy in combustion thermochemistry via ab initio methods: from basis set extrapolations to explicitly-correlated wavefunctions. [Internet] [Doctoral dissertation]. University of Georgia; 2011. [cited 2019 Oct 22]. Available from: http://purl.galileo.usg.edu/uga_etd/wilke_jeremiah_j_201105_phd.

Council of Science Editors:

Wilke JJ. Subchemical accuracy in combustion thermochemistry via ab initio methods: from basis set extrapolations to explicitly-correlated wavefunctions. [Doctoral Dissertation]. University of Georgia; 2011. Available from: http://purl.galileo.usg.edu/uga_etd/wilke_jeremiah_j_201105_phd


Virginia Tech

22. Tam, Mary Christina. Ab initio Calculations of Optical Rotation.

Degree: PhD, Chemistry, 2006, Virginia Tech

Coupled cluster (CC) and density functional theory (DFT) are highly regarded as robust quantum chemical methods for accurately predicting a wide variety of properties, such… (more)

Subjects/Keywords: coupled cluster theory; density functional theory; optical rotation

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APA (6th Edition):

Tam, M. C. (2006). Ab initio Calculations of Optical Rotation. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/27214

Chicago Manual of Style (16th Edition):

Tam, Mary Christina. “Ab initio Calculations of Optical Rotation.” 2006. Doctoral Dissertation, Virginia Tech. Accessed October 22, 2019. http://hdl.handle.net/10919/27214.

MLA Handbook (7th Edition):

Tam, Mary Christina. “Ab initio Calculations of Optical Rotation.” 2006. Web. 22 Oct 2019.

Vancouver:

Tam MC. Ab initio Calculations of Optical Rotation. [Internet] [Doctoral dissertation]. Virginia Tech; 2006. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10919/27214.

Council of Science Editors:

Tam MC. Ab initio Calculations of Optical Rotation. [Doctoral Dissertation]. Virginia Tech; 2006. Available from: http://hdl.handle.net/10919/27214


University of Georgia

23. Hoobler, Preston Reece. Elucidation of fundamental chemical systems through the use of high-level ab initio quantum chemical methods.

Degree: PhD, Chemistry, 2018, University of Georgia

 A goal of any scientist is to gain an understanding for the subject matter at hand. Within quantum chemistry understanding can be achieved through the… (more)

Subjects/Keywords: peroxy radicals; combustion; hydrogen bonding; second order vibrational perturbation theory; aluminyl anion, coupled-cluster theory, focal point analysis

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APA (6th Edition):

Hoobler, P. R. (2018). Elucidation of fundamental chemical systems through the use of high-level ab initio quantum chemical methods. (Doctoral Dissertation). University of Georgia. Retrieved from http://hdl.handle.net/10724/38602

Chicago Manual of Style (16th Edition):

Hoobler, Preston Reece. “Elucidation of fundamental chemical systems through the use of high-level ab initio quantum chemical methods.” 2018. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://hdl.handle.net/10724/38602.

MLA Handbook (7th Edition):

Hoobler, Preston Reece. “Elucidation of fundamental chemical systems through the use of high-level ab initio quantum chemical methods.” 2018. Web. 22 Oct 2019.

Vancouver:

Hoobler PR. Elucidation of fundamental chemical systems through the use of high-level ab initio quantum chemical methods. [Internet] [Doctoral dissertation]. University of Georgia; 2018. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10724/38602.

Council of Science Editors:

Hoobler PR. Elucidation of fundamental chemical systems through the use of high-level ab initio quantum chemical methods. [Doctoral Dissertation]. University of Georgia; 2018. Available from: http://hdl.handle.net/10724/38602


University of Georgia

24. Turner, Walter Earl. Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds.

Degree: PhD, Chemistry, 2017, University of Georgia

 Ethylene is an exceptional example of a stable closed-shell singlet molecule with a low-lying triplet state of very different symmetry. The 3A1 state of ethylene,… (more)

Subjects/Keywords: Computational Chemistry; Theoretical Chemistry; Coupled Cluster; Triplet Ethylene; Anharmonic Frequencies; Spectroscopy; VPT2; Astrochemistry; Phosphorus Chemistry; Natural Resonance Theory; VY Canis Majoris

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APA (6th Edition):

Turner, W. E. (2017). Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds. (Doctoral Dissertation). University of Georgia. Retrieved from http://hdl.handle.net/10724/37043

Chicago Manual of Style (16th Edition):

Turner, Walter Earl. “Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds.” 2017. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://hdl.handle.net/10724/37043.

MLA Handbook (7th Edition):

Turner, Walter Earl. “Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds.” 2017. Web. 22 Oct 2019.

Vancouver:

Turner WE. Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds. [Internet] [Doctoral dissertation]. University of Georgia; 2017. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10724/37043.

Council of Science Editors:

Turner WE. Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds. [Doctoral Dissertation]. University of Georgia; 2017. Available from: http://hdl.handle.net/10724/37043


University of Georgia

25. Turner, Walter Earl. Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds.

Degree: PhD, Chemistry, 2017, University of Georgia

 Ethylene is an exceptional example of a stable closed-shell singlet molecule with a low-lying triplet state of very different symmetry. The 3A1 state of ethylene,… (more)

Subjects/Keywords: Computational Chemistry; Theoretical Chemistry; Coupled Cluster; Triplet Ethylene; Anharmonic Frequencies; Spectroscopy; VPT2; Astrochemistry; Phosphorus Chemistry; Natural Resonance Theory; VY Canis Majoris

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APA (6th Edition):

Turner, W. E. (2017). Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds. (Doctoral Dissertation). University of Georgia. Retrieved from http://hdl.handle.net/10724/37200

Chicago Manual of Style (16th Edition):

Turner, Walter Earl. “Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds.” 2017. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://hdl.handle.net/10724/37200.

MLA Handbook (7th Edition):

Turner, Walter Earl. “Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds.” 2017. Web. 22 Oct 2019.

Vancouver:

Turner WE. Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds. [Internet] [Doctoral dissertation]. University of Georgia; 2017. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10724/37200.

Council of Science Editors:

Turner WE. Applications of coupled cluster theory: from small hydrocarbons to potential circumstellar compounds. [Doctoral Dissertation]. University of Georgia; 2017. Available from: http://hdl.handle.net/10724/37200


University of Southern California

26. Vanovschi, Vitalii. Electronic structure and spectroscopy in the gas and condensed phase: methodology and applications.

Degree: PhD, Chemistry, 2011, University of Southern California

 Method developments and applications of the condensed phase and gas phase modeling techniques are presented in two parts of this work.; In the first part,… (more)

Subjects/Keywords: effective fragment potential; benzene clusters; para-benzyne radical anion; photoelectron spectroscopy; coupled-cluster methods; density functional theory; symmetry breaking

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APA (6th Edition):

Vanovschi, V. (2011). Electronic structure and spectroscopy in the gas and condensed phase: methodology and applications. (Doctoral Dissertation). University of Southern California. Retrieved from http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/147045/rec/2277

Chicago Manual of Style (16th Edition):

Vanovschi, Vitalii. “Electronic structure and spectroscopy in the gas and condensed phase: methodology and applications.” 2011. Doctoral Dissertation, University of Southern California. Accessed October 22, 2019. http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/147045/rec/2277.

MLA Handbook (7th Edition):

Vanovschi, Vitalii. “Electronic structure and spectroscopy in the gas and condensed phase: methodology and applications.” 2011. Web. 22 Oct 2019.

Vancouver:

Vanovschi V. Electronic structure and spectroscopy in the gas and condensed phase: methodology and applications. [Internet] [Doctoral dissertation]. University of Southern California; 2011. [cited 2019 Oct 22]. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/147045/rec/2277.

Council of Science Editors:

Vanovschi V. Electronic structure and spectroscopy in the gas and condensed phase: methodology and applications. [Doctoral Dissertation]. University of Southern California; 2011. Available from: http://digitallibrary.usc.edu/cdm/compoundobject/collection/p15799coll127/id/147045/rec/2277


Linköping University

27. Fransson, Thomas. X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory.

Degree: Chemistry and Biology, 2011, Linköping University

  A novel method by which to calculate the near edge X-rayabsorption fine structure region of the X-ray absorption spectrum has been derived and implemented.… (more)

Subjects/Keywords: NEXAFS; coupled cluster; damped response theory; molecular properties; computational physics; theoretical chemistry; X-ray absorption spectroscopy

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APA (6th Edition):

Fransson, T. (2011). X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory. (Thesis). Linköping University. Retrieved from http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-72460

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):

Fransson, Thomas. “X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory.” 2011. Thesis, Linköping University. Accessed October 22, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-72460.

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

MLA Handbook (7th Edition):

Fransson, Thomas. “X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory.” 2011. Web. 22 Oct 2019.

Vancouver:

Fransson T. X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory. [Internet] [Thesis]. Linköping University; 2011. [cited 2019 Oct 22]. Available from: http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-72460.

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

Council of Science Editors:

Fransson T. X-ray absorption spectroscopy by means of Lanczos-chain driven damped coupled cluster response theory. [Thesis]. Linköping University; 2011. Available from: http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-72460

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


University of Georgia

28. Moore, Kevin Bruce. Comprehensive quantum chemical investigations of tertiary butyl peroxy radical chemistry and c-h···o hydrogen bonding in methane-formaldehyde.

Degree: PhD, Chemistry, 2018, University of Georgia

 The most sophisticated theoretical studies to date have been conducted on two distinct systems of broad chemical interest. The first is the tert-butyl peroxy radical… (more)

Subjects/Keywords: combustion; atmospheric chemistry; alkylperoxy radicals; hydrogen bonds; non-covalent interactions; reaction mechanisms; molecular properties; coupled-cluster theory

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APA (6th Edition):

Moore, K. B. (2018). Comprehensive quantum chemical investigations of tertiary butyl peroxy radical chemistry and c-h···o hydrogen bonding in methane-formaldehyde. (Doctoral Dissertation). University of Georgia. Retrieved from http://hdl.handle.net/10724/38467

Chicago Manual of Style (16th Edition):

Moore, Kevin Bruce. “Comprehensive quantum chemical investigations of tertiary butyl peroxy radical chemistry and c-h···o hydrogen bonding in methane-formaldehyde.” 2018. Doctoral Dissertation, University of Georgia. Accessed October 22, 2019. http://hdl.handle.net/10724/38467.

MLA Handbook (7th Edition):

Moore, Kevin Bruce. “Comprehensive quantum chemical investigations of tertiary butyl peroxy radical chemistry and c-h···o hydrogen bonding in methane-formaldehyde.” 2018. Web. 22 Oct 2019.

Vancouver:

Moore KB. Comprehensive quantum chemical investigations of tertiary butyl peroxy radical chemistry and c-h···o hydrogen bonding in methane-formaldehyde. [Internet] [Doctoral dissertation]. University of Georgia; 2018. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10724/38467.

Council of Science Editors:

Moore KB. Comprehensive quantum chemical investigations of tertiary butyl peroxy radical chemistry and c-h···o hydrogen bonding in methane-formaldehyde. [Doctoral Dissertation]. University of Georgia; 2018. Available from: http://hdl.handle.net/10724/38467


University of Florida

29. Watson, Thomas J Jr. Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations.

Degree: PhD, Chemistry, 2012, University of Florida

 The most general methods in electronic structure theory, capable of attaining chemical accuracy, are  coupled cluster (CC) methods.  Unfortunately, the ``gold-standard'', CCSD(T), formally scales as… (more)

Subjects/Keywords: Approximation; Electrons; Energy; Ground state; Ionization; Molecules; Nucleobases; Orbitals; Oscillator strengths; Symmetry; algorithms  – coupled-cluster  – parallel-implementation  – perturbation-theory  – quantum-chemistry

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APA (6th Edition):

Watson, T. J. J. (2012). Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0044477

Chicago Manual of Style (16th Edition):

Watson, Thomas J Jr. “Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations.” 2012. Doctoral Dissertation, University of Florida. Accessed October 22, 2019. http://ufdc.ufl.edu/UFE0044477.

MLA Handbook (7th Edition):

Watson, Thomas J Jr. “Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations.” 2012. Web. 22 Oct 2019.

Vancouver:

Watson TJJ. Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations. [Internet] [Doctoral dissertation]. University of Florida; 2012. [cited 2019 Oct 22]. Available from: http://ufdc.ufl.edu/UFE0044477.

Council of Science Editors:

Watson TJJ. Extending the Capabilities of Accurate Ab Initio Methods Novel Algorithms and Massively Parallelizable Implementations for Feasible Calculations. [Doctoral Dissertation]. University of Florida; 2012. Available from: http://ufdc.ufl.edu/UFE0044477

30. Holroyd, Leo. Mutagenicity of 5-bromouracil : quantum chemical study .

Degree: 2015, University of St. Andrews

 This thesis describes a computational investigation of the mutagenicity of 5-bromouracil (BrU). In Chapter 1, three models of spontaneous and BrU-induced base mispairing (rare tautomer,… (more)

Subjects/Keywords: 5-Bromouracil; Point mutations; Keto-enol tautomerism; Rare tautomer hypothesis; Wobble pair; Base stacking; Density functional theory; Coupled cluster; CPMD

Page 1

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

APA (6th Edition):

Holroyd, L. (2015). Mutagenicity of 5-bromouracil : quantum chemical study . (Thesis). University of St. Andrews. Retrieved from http://hdl.handle.net/10023/7063

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):

Holroyd, Leo. “Mutagenicity of 5-bromouracil : quantum chemical study .” 2015. Thesis, University of St. Andrews. Accessed October 22, 2019. http://hdl.handle.net/10023/7063.

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

MLA Handbook (7th Edition):

Holroyd, Leo. “Mutagenicity of 5-bromouracil : quantum chemical study .” 2015. Web. 22 Oct 2019.

Vancouver:

Holroyd L. Mutagenicity of 5-bromouracil : quantum chemical study . [Internet] [Thesis]. University of St. Andrews; 2015. [cited 2019 Oct 22]. Available from: http://hdl.handle.net/10023/7063.

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

Council of Science Editors:

Holroyd L. Mutagenicity of 5-bromouracil : quantum chemical study . [Thesis]. University of St. Andrews; 2015. Available from: http://hdl.handle.net/10023/7063

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

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