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You searched for subject:(coupled cluster). Showing records 1 – 30 of 84 total matches.

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Princeton University

1. McClain, James David. Correlated Methods for Excited States in Periodic Systems .

Degree: PhD, 2017, Princeton University

 In this thesis we apply equation-of-motion coupled-cluster theory to obtain the ground-state and excited-state of three-dimensional solids. We show the problems theorists face in applying… (more)

Subjects/Keywords: cluster; coupled; coupled-cluster; equation; motion; periodic

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APA (6th Edition):

McClain, J. D. (2017). Correlated Methods for Excited States in Periodic Systems . (Doctoral Dissertation). Princeton University. Retrieved from http://arks.princeton.edu/ark:/88435/dsp01bg257h72m

Chicago Manual of Style (16th Edition):

McClain, James David. “Correlated Methods for Excited States in Periodic Systems .” 2017. Doctoral Dissertation, Princeton University. Accessed August 25, 2019. http://arks.princeton.edu/ark:/88435/dsp01bg257h72m.

MLA Handbook (7th Edition):

McClain, James David. “Correlated Methods for Excited States in Periodic Systems .” 2017. Web. 25 Aug 2019.

Vancouver:

McClain JD. Correlated Methods for Excited States in Periodic Systems . [Internet] [Doctoral dissertation]. Princeton University; 2017. [cited 2019 Aug 25]. Available from: http://arks.princeton.edu/ark:/88435/dsp01bg257h72m.

Council of Science Editors:

McClain JD. Correlated Methods for Excited States in Periodic Systems . [Doctoral Dissertation]. Princeton University; 2017. Available from: http://arks.princeton.edu/ark:/88435/dsp01bg257h72m


University of Georgia

2. 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 August 25, 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. 25 Aug 2019.

Vancouver:

Simmonett AC. High accuracy ab initio quantum chemistry in combustion studies. [Internet] [Doctoral dissertation]. University of Georgia; 2008. [cited 2019 Aug 25]. 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

3. 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 August 25, 2019. http://purl.galileo.usg.edu/uga_etd/evangelista_francesco_200812_phd.

MLA Handbook (7th Edition):

Evangelista, Francesco. “Multireference coupled cluster theory.” 2008. Web. 25 Aug 2019.

Vancouver:

Evangelista F. Multireference coupled cluster theory. [Internet] [Doctoral dissertation]. University of Georgia; 2008. [cited 2019 Aug 25]. 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

4. 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 August 25, 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. 25 Aug 2019.

Vancouver:

Vaughn AE. Applications of multireference coupled cluster theory. [Internet] [Doctoral dissertation]. University of Georgia; 2014. [cited 2019 Aug 25]. 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 Georgia

5. Sattelmeyer, Kurt William. Development and application of coupled-cluster methods capable of correctly describing dynamical and non-dynamical correlation in radicals and biradicals.

Degree: PhD, Chemistry, 2004, University of Georgia

 A general scheme for the treatment of multi-reference radical and biradical systems within the coupled-cluster method has been derived, implemented, and applied to a number… (more)

Subjects/Keywords: Coupled-Cluster

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APA (6th Edition):

Sattelmeyer, K. W. (2004). Development and application of coupled-cluster methods capable of correctly describing dynamical and non-dynamical correlation in radicals and biradicals. (Doctoral Dissertation). University of Georgia. Retrieved from http://purl.galileo.usg.edu/uga_etd/sattelmeyer_kurt_w_200405_phd

Chicago Manual of Style (16th Edition):

Sattelmeyer, Kurt William. “Development and application of coupled-cluster methods capable of correctly describing dynamical and non-dynamical correlation in radicals and biradicals.” 2004. Doctoral Dissertation, University of Georgia. Accessed August 25, 2019. http://purl.galileo.usg.edu/uga_etd/sattelmeyer_kurt_w_200405_phd.

MLA Handbook (7th Edition):

Sattelmeyer, Kurt William. “Development and application of coupled-cluster methods capable of correctly describing dynamical and non-dynamical correlation in radicals and biradicals.” 2004. Web. 25 Aug 2019.

Vancouver:

Sattelmeyer KW. Development and application of coupled-cluster methods capable of correctly describing dynamical and non-dynamical correlation in radicals and biradicals. [Internet] [Doctoral dissertation]. University of Georgia; 2004. [cited 2019 Aug 25]. Available from: http://purl.galileo.usg.edu/uga_etd/sattelmeyer_kurt_w_200405_phd.

Council of Science Editors:

Sattelmeyer KW. Development and application of coupled-cluster methods capable of correctly describing dynamical and non-dynamical correlation in radicals and biradicals. [Doctoral Dissertation]. University of Georgia; 2004. Available from: http://purl.galileo.usg.edu/uga_etd/sattelmeyer_kurt_w_200405_phd


University of Waterloo

6. 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 August 25, 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. 25 Aug 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 Aug 25]. 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


Ruhr Universität Bochum

7. Friese, Daniel Henrik. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien.

Degree: 2012, Ruhr Universität Bochum

 Die Berechnung von Moleküleigenschaften zweiter Ordnung stellt eine große Herausforderung für die moderne Quantenchemie dar. Die Arbeit zeigt eine effiziente Implementierung auf, die es ermöglicht,… (more)

Subjects/Keywords: Quantenchemie; Coupled Cluster; Infrarotspektroskopie; Zweiphotonenabsorption; Polarisierbarkeit

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APA (6th Edition):

Friese, D. H. (2012). Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien. (Thesis). Ruhr Universität Bochum. Retrieved from http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019

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):

Friese, Daniel Henrik. “Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien.” 2012. Thesis, Ruhr Universität Bochum. Accessed August 25, 2019. http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019.

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

MLA Handbook (7th Edition):

Friese, Daniel Henrik. “Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien.” 2012. Web. 25 Aug 2019.

Vancouver:

Friese DH. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien. [Internet] [Thesis]. Ruhr Universität Bochum; 2012. [cited 2019 Aug 25]. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019.

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

Council of Science Editors:

Friese DH. Analytische zweite Ableitungen für RI-CC2-und RI-MP2-Grundzustandsenergien. [Thesis]. Ruhr Universität Bochum; 2012. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-36019

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


University of California – Berkeley

8. Parkhill, John Anthony. Local Models for Strongly Correlated Molecules.

Degree: Chemistry, 2010, University of California – Berkeley

 The most striking and counterintuitive consequences of quantum mechanics play out in the strong correlations of many-particle systems. The physics of these phenomena are exponentially… (more)

Subjects/Keywords: Chemistry, Physical; Coupled-Cluster; Local Correlation

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APA (6th Edition):

Parkhill, J. A. (2010). Local Models for Strongly Correlated Molecules. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/7nk0q94d

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):

Parkhill, John Anthony. “Local Models for Strongly Correlated Molecules.” 2010. Thesis, University of California – Berkeley. Accessed August 25, 2019. http://www.escholarship.org/uc/item/7nk0q94d.

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

MLA Handbook (7th Edition):

Parkhill, John Anthony. “Local Models for Strongly Correlated Molecules.” 2010. Web. 25 Aug 2019.

Vancouver:

Parkhill JA. Local Models for Strongly Correlated Molecules. [Internet] [Thesis]. University of California – Berkeley; 2010. [cited 2019 Aug 25]. Available from: http://www.escholarship.org/uc/item/7nk0q94d.

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

Council of Science Editors:

Parkhill JA. Local Models for Strongly Correlated Molecules. [Thesis]. University of California – Berkeley; 2010. Available from: http://www.escholarship.org/uc/item/7nk0q94d

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


Virginia Tech

9. Kumar, Ashutosh. Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties.

Degree: PhD, Chemistry, 2018, Virginia Tech

 One of the central problems limiting the application of accurate {em ab initio} methods to large molecular systems is their high computational costs, i.e., their… (more)

Subjects/Keywords: Coupled Cluster; Reduced-Scaling; Response Properties

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APA (6th Edition):

Kumar, A. (2018). Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/83846

Chicago Manual of Style (16th Edition):

Kumar, Ashutosh. “Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties.” 2018. Doctoral Dissertation, Virginia Tech. Accessed August 25, 2019. http://hdl.handle.net/10919/83846.

MLA Handbook (7th Edition):

Kumar, Ashutosh. “Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties.” 2018. Web. 25 Aug 2019.

Vancouver:

Kumar A. Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties. [Internet] [Doctoral dissertation]. Virginia Tech; 2018. [cited 2019 Aug 25]. Available from: http://hdl.handle.net/10919/83846.

Council of Science Editors:

Kumar A. Towards a Reduced-Scaling Method for Calculating Coupled Cluster Response Properties. [Doctoral Dissertation]. Virginia Tech; 2018. Available from: http://hdl.handle.net/10919/83846


Rice University

10. 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 August 25, 2019. http://hdl.handle.net/1911/105854.

MLA Handbook (7th Edition):

Qiu, Yiheng. “Merging symmetry projection with coupled cluster theory.” 2018. Web. 25 Aug 2019.

Vancouver:

Qiu Y. Merging symmetry projection with coupled cluster theory. [Internet] [Doctoral dissertation]. Rice University; 2018. [cited 2019 Aug 25]. 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


Rice University

11. Gomez, John A. Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems.

Degree: PhD, Engineering, 2019, Rice University

 Our overarching goal is the development of wavefunction-based quantum chemistry methods that give good results for both weakly- and strongly-correlated systems, that preserve as many… (more)

Subjects/Keywords: strong correlation; quantum chemistry; wavefunction; coupled cluster

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APA (6th Edition):

Gomez, J. A. (2019). Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/105435

Chicago Manual of Style (16th Edition):

Gomez, John A. “Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems.” 2019. Doctoral Dissertation, Rice University. Accessed August 25, 2019. http://hdl.handle.net/1911/105435.

MLA Handbook (7th Edition):

Gomez, John A. “Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems.” 2019. Web. 25 Aug 2019.

Vancouver:

Gomez JA. Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems. [Internet] [Doctoral dissertation]. Rice University; 2019. [cited 2019 Aug 25]. Available from: http://hdl.handle.net/1911/105435.

Council of Science Editors:

Gomez JA. Unconventional Coupled Cluster Theory: Single-Reference Methods for Multi-Reference Problems. [Doctoral Dissertation]. Rice University; 2019. Available from: http://hdl.handle.net/1911/105435


Johannes Gutenberg Universität Mainz

12. 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 August 25, 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. 25 Aug 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 Aug 25]. 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/


University of Florida

13. Rishi, Varun Kumar. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.

Degree: PhD, Chemistry, 2017, University of Florida

Coupled Cluster methods provide the most accurate route to the solution of the Schrodinger equation for molecular systems. Their advantage over other quantum chemical methods… (more)

Subjects/Keywords: coupled-cluster  – distinguishable-cluster  – eom-dcsd  – eom-pccsd

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APA (6th Edition):

Rishi, V. K. (2017). In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. (Doctoral Dissertation). University of Florida. Retrieved from http://ufdc.ufl.edu/UFE0050867

Chicago Manual of Style (16th Edition):

Rishi, Varun Kumar. “In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.” 2017. Doctoral Dissertation, University of Florida. Accessed August 25, 2019. http://ufdc.ufl.edu/UFE0050867.

MLA Handbook (7th Edition):

Rishi, Varun Kumar. “In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios.” 2017. Web. 25 Aug 2019.

Vancouver:

Rishi VK. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. [Internet] [Doctoral dissertation]. University of Florida; 2017. [cited 2019 Aug 25]. Available from: http://ufdc.ufl.edu/UFE0050867.

Council of Science Editors:

Rishi VK. In Weak and in Strong Correlation the Search for a Coupled Cluster Method that Works in all Scenarios. [Doctoral Dissertation]. University of Florida; 2017. Available from: http://ufdc.ufl.edu/UFE0050867

14. Alves, Tiago Vinicius. Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas.

Degree: PhD, Química, 2013, University of São Paulo

Neste estudo, parâmetros estruturais, energéticos e da frequências vibracionais para os estados X 3Σ- e A 3II do radical CNN e X 2II das espécies… (more)

Subjects/Keywords: Chemical kinetics; Cinética química; Combustion reactions; Coupled-Cluster; Coupled-Cluster; DFT; DFT; MRCI; MRCI; Quantum chemistry; Química quântica; Reações de combustão

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APA (6th Edition):

Alves, T. V. (2013). Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas. (Doctoral Dissertation). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;

Chicago Manual of Style (16th Edition):

Alves, Tiago Vinicius. “Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas.” 2013. Doctoral Dissertation, University of São Paulo. Accessed August 25, 2019. http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;.

MLA Handbook (7th Edition):

Alves, Tiago Vinicius. “Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas.” 2013. Web. 25 Aug 2019.

Vancouver:

Alves TV. Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas. [Internet] [Doctoral dissertation]. University of São Paulo; 2013. [cited 2019 Aug 25]. Available from: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;.

Council of Science Editors:

Alves TV. Explorando aspectos energéticos, estruturais e cinéticos de espécies químicas utilizando abordagens altamente correlacionadas. [Doctoral Dissertation]. University of São Paulo; 2013. Available from: http://www.teses.usp.br/teses/disponiveis/46/46136/tde-05082013-143540/ ;


Johannes Gutenberg Universität Mainz

15. 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 August 25, 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. 25 Aug 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 Aug 25]. 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

16. 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 August 25, 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. 25 Aug 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 Aug 25]. 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/


Ruhr Universität Bochum

17. Winter, Nina Olivia Caroline. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle.

Degree: 2012, Ruhr Universität Bochum

 In dieser Arbeit wird SOS-CC2 als spin-skalierte Variante des approximierten Coupled-Cluster-Verfahrens CC2 vorgestellt. SOS-CC2 liefert eine ähnliche Genauigkeit wie unskaliertes CC2. Dabei kann SOS-CC2 mit… (more)

Subjects/Keywords: Coupled Cluster; Laplace-Transformation; Quantenchemie; Elektronische Anregung; Implementierung

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APA (6th Edition):

Winter, N. O. C. (2012). Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle. (Thesis). Ruhr Universität Bochum. Retrieved from http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759

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):

Winter, Nina Olivia Caroline. “Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle.” 2012. Thesis, Ruhr Universität Bochum. Accessed August 25, 2019. http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759.

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

MLA Handbook (7th Edition):

Winter, Nina Olivia Caroline. “Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle.” 2012. Web. 25 Aug 2019.

Vancouver:

Winter NOC. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle. [Internet] [Thesis]. Ruhr Universität Bochum; 2012. [cited 2019 Aug 25]. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759.

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

Council of Science Editors:

Winter NOC. Effiziente Implementierung von SOS-CC2 für elektronisch angeregte Zustände großer Moleküle. [Thesis]. Ruhr Universität Bochum; 2012. Available from: http://nbn-resolving.de/urn/resolver.pl?urn=urn:nbn:de:hbz:294-33759

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

18. SANTOS, Marcus Vinicius Pereira dos. Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares .

Degree: 2012, Universidade Federal de Pernambuco

 Este documento apresenta a Tese de doutorado do estudante Marcus Vinicius Pereira dos Santos ao Programa de P´os-Gradua¸c˜ao em Ciˆencia de Materiais da Universidade Federal… (more)

Subjects/Keywords: Modos normais selecionados; optica nao-linear; Coupled-Cluster; organocatalise

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APA (6th Edition):

SANTOS, M. V. P. d. (2012). Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares . (Thesis). Universidade Federal de Pernambuco. Retrieved from http://repositorio.ufpe.br/handle/123456789/10180

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):

SANTOS, Marcus Vinicius Pereira dos. “Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares .” 2012. Thesis, Universidade Federal de Pernambuco. Accessed August 25, 2019. http://repositorio.ufpe.br/handle/123456789/10180.

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

MLA Handbook (7th Edition):

SANTOS, Marcus Vinicius Pereira dos. “Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares .” 2012. Web. 25 Aug 2019.

Vancouver:

SANTOS MVPd. Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares . [Internet] [Thesis]. Universidade Federal de Pernambuco; 2012. [cited 2019 Aug 25]. Available from: http://repositorio.ufpe.br/handle/123456789/10180.

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

Council of Science Editors:

SANTOS MVPd. Cálculos de Propriedades Eletrônicas, Catalíticas e Espectroscópicas de Materiais Moleculares . [Thesis]. Universidade Federal de Pernambuco; 2012. Available from: http://repositorio.ufpe.br/handle/123456789/10180

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


University of Tennessee – Knoxville

19. Jagode, Heike. Dataflow Programming Paradigms for Computational Chemistry Methods.

Degree: 2017, University of Tennessee – Knoxville

 The transition to multicore and heterogeneous architectures has shaped the High Performance Computing (HPC) landscape over the past decades. With the increase in scale, complexity,… (more)

Subjects/Keywords: dataflow; PaRSEC; StarPU; DAG; NWChem; coupled cluster methods

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APA (6th Edition):

Jagode, H. (2017). Dataflow Programming Paradigms for Computational Chemistry Methods. (Doctoral Dissertation). University of Tennessee – Knoxville. Retrieved from https://trace.tennessee.edu/utk_graddiss/4469

Chicago Manual of Style (16th Edition):

Jagode, Heike. “Dataflow Programming Paradigms for Computational Chemistry Methods.” 2017. Doctoral Dissertation, University of Tennessee – Knoxville. Accessed August 25, 2019. https://trace.tennessee.edu/utk_graddiss/4469.

MLA Handbook (7th Edition):

Jagode, Heike. “Dataflow Programming Paradigms for Computational Chemistry Methods.” 2017. Web. 25 Aug 2019.

Vancouver:

Jagode H. Dataflow Programming Paradigms for Computational Chemistry Methods. [Internet] [Doctoral dissertation]. University of Tennessee – Knoxville; 2017. [cited 2019 Aug 25]. Available from: https://trace.tennessee.edu/utk_graddiss/4469.

Council of Science Editors:

Jagode H. Dataflow Programming Paradigms for Computational Chemistry Methods. [Doctoral Dissertation]. University of Tennessee – Knoxville; 2017. Available from: https://trace.tennessee.edu/utk_graddiss/4469


University of Manchester

20. Merdan, Mohammad Ghanim Merdan. Study of the excited states of the quantum antiferromagnets.

Degree: 2013, University of Manchester

 We investigate the quantum dynamics of the spins on different Heisenberg antiferromagnetic spin lattice systems. Firstly, we applied the coupled-cluster method to the spin-1/2 antiferromagnetic… (more)

Subjects/Keywords: Heisenberg antiferromagnet; spin lattice systems; longitudinal excitations; coupled-cluster; spin-wave

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APA (6th Edition):

Merdan, M. G. M. (2013). Study of the excited states of the quantum antiferromagnets. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:212719

Chicago Manual of Style (16th Edition):

Merdan, Mohammad Ghanim Merdan. “Study of the excited states of the quantum antiferromagnets.” 2013. Doctoral Dissertation, University of Manchester. Accessed August 25, 2019. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:212719.

MLA Handbook (7th Edition):

Merdan, Mohammad Ghanim Merdan. “Study of the excited states of the quantum antiferromagnets.” 2013. Web. 25 Aug 2019.

Vancouver:

Merdan MGM. Study of the excited states of the quantum antiferromagnets. [Internet] [Doctoral dissertation]. University of Manchester; 2013. [cited 2019 Aug 25]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:212719.

Council of Science Editors:

Merdan MGM. Study of the excited states of the quantum antiferromagnets. [Doctoral Dissertation]. University of Manchester; 2013. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:212719

21. McAlexander, Harley Ray. Local Correlation Approaches and Coupled Cluster Linear Response Theory.

Degree: PhD, Chemistry, 2015, Virginia Tech

 Quantum mechanical methods are becoming increasingly useful and applicable tools to complement and support experiment. Nonetheless, some barriers to further applications of theoretical models still… (more)

Subjects/Keywords: coupled cluster; chiroptical properties; reduced scaling; local correlation

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APA (6th Edition):

McAlexander, H. R. (2015). Local Correlation Approaches and Coupled Cluster Linear Response Theory. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/52951

Chicago Manual of Style (16th Edition):

McAlexander, Harley Ray. “Local Correlation Approaches and Coupled Cluster Linear Response Theory.” 2015. Doctoral Dissertation, Virginia Tech. Accessed August 25, 2019. http://hdl.handle.net/10919/52951.

MLA Handbook (7th Edition):

McAlexander, Harley Ray. “Local Correlation Approaches and Coupled Cluster Linear Response Theory.” 2015. Web. 25 Aug 2019.

Vancouver:

McAlexander HR. Local Correlation Approaches and Coupled Cluster Linear Response Theory. [Internet] [Doctoral dissertation]. Virginia Tech; 2015. [cited 2019 Aug 25]. Available from: http://hdl.handle.net/10919/52951.

Council of Science Editors:

McAlexander HR. Local Correlation Approaches and Coupled Cluster Linear Response Theory. [Doctoral Dissertation]. Virginia Tech; 2015. Available from: http://hdl.handle.net/10919/52951


Virginia Tech

22. Mach, Taylor Joseph. Accurate Prediction of Chiroptical Properties.

Degree: PhD, Chemistry, 2014, Virginia Tech

 Accurate theoretical predictions of optical rotation are of substantial utility to the chemical community enabling the determination of absolute configuration without the need for poten-… (more)

Subjects/Keywords: Optical Rotation; Coupled Cluster; Gauge Invariance; N-Body

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APA (6th Edition):

Mach, T. J. (2014). Accurate Prediction of Chiroptical Properties. (Doctoral Dissertation). Virginia Tech. Retrieved from http://hdl.handle.net/10919/64301

Chicago Manual of Style (16th Edition):

Mach, Taylor Joseph. “Accurate Prediction of Chiroptical Properties.” 2014. Doctoral Dissertation, Virginia Tech. Accessed August 25, 2019. http://hdl.handle.net/10919/64301.

MLA Handbook (7th Edition):

Mach, Taylor Joseph. “Accurate Prediction of Chiroptical Properties.” 2014. Web. 25 Aug 2019.

Vancouver:

Mach TJ. Accurate Prediction of Chiroptical Properties. [Internet] [Doctoral dissertation]. Virginia Tech; 2014. [cited 2019 Aug 25]. Available from: http://hdl.handle.net/10919/64301.

Council of Science Editors:

Mach TJ. Accurate Prediction of Chiroptical Properties. [Doctoral Dissertation]. Virginia Tech; 2014. Available from: http://hdl.handle.net/10919/64301

23. 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… …excitations, coupled cluster is equivalent to Full Configuration Interaction which is the exact… …solution to the Schrödinger equation in the space spanned by the basis set. The coupled cluster… …coupled cluster its notation. By including only single and double excitations (… 

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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 August 25, 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. 25 Aug 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 Aug 25]. 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 Texas – Austin

24. Matthews, Devin Alexander. Non-orthogonal spin-adaptation and application to coupled cluster up to quadruple excitations.

Degree: Chemistry, 2014, University of Texas – Austin

 The theory of non-orthogonal spin-adaptation for closed-shell molecular systems is presented, with an emphasis on application to the coupled cluster family of electronic structure methods.… (more)

Subjects/Keywords: Coupled cluster; Electronic structure; High accuracy; Spin adaptation

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APA (6th Edition):

Matthews, D. A. (2014). Non-orthogonal spin-adaptation and application to coupled cluster up to quadruple excitations. (Thesis). University of Texas – Austin. Retrieved from http://hdl.handle.net/2152/26879

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):

Matthews, Devin Alexander. “Non-orthogonal spin-adaptation and application to coupled cluster up to quadruple excitations.” 2014. Thesis, University of Texas – Austin. Accessed August 25, 2019. http://hdl.handle.net/2152/26879.

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

MLA Handbook (7th Edition):

Matthews, Devin Alexander. “Non-orthogonal spin-adaptation and application to coupled cluster up to quadruple excitations.” 2014. Web. 25 Aug 2019.

Vancouver:

Matthews DA. Non-orthogonal spin-adaptation and application to coupled cluster up to quadruple excitations. [Internet] [Thesis]. University of Texas – Austin; 2014. [cited 2019 Aug 25]. Available from: http://hdl.handle.net/2152/26879.

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

Council of Science Editors:

Matthews DA. Non-orthogonal spin-adaptation and application to coupled cluster up to quadruple excitations. [Thesis]. University of Texas – Austin; 2014. Available from: http://hdl.handle.net/2152/26879

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


University of Waterloo

25. 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 August 25, 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. 25 Aug 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 Aug 25]. 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

26. Schutski, Roman. Tensor structured coupled cluster methods.

Degree: PhD, Natural Sciences, 2018, Rice University

 A constant goal of quantum chemistry is devising accurate and computationally effective methods for molecular simulations. In this work an application of tensor decompositions in… (more)

Subjects/Keywords: coupled cluster; tensor decompositions; tensor hypercontraction; canonical decomposition; low-cost method

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APA (6th Edition):

Schutski, R. (2018). Tensor structured coupled cluster methods. (Doctoral Dissertation). Rice University. Retrieved from http://hdl.handle.net/1911/105665

Chicago Manual of Style (16th Edition):

Schutski, Roman. “Tensor structured coupled cluster methods.” 2018. Doctoral Dissertation, Rice University. Accessed August 25, 2019. http://hdl.handle.net/1911/105665.

MLA Handbook (7th Edition):

Schutski, Roman. “Tensor structured coupled cluster methods.” 2018. Web. 25 Aug 2019.

Vancouver:

Schutski R. Tensor structured coupled cluster methods. [Internet] [Doctoral dissertation]. Rice University; 2018. [cited 2019 Aug 25]. Available from: http://hdl.handle.net/1911/105665.

Council of Science Editors:

Schutski R. Tensor structured coupled cluster methods. [Doctoral Dissertation]. Rice University; 2018. Available from: http://hdl.handle.net/1911/105665


Rice University

27. 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 August 25, 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. 25 Aug 2019.

Vancouver:

Gomez JA. Incorporating Spin Symmetry Projection Into Traditional Coupled Cluster Theory. [Internet] [Masters thesis]. Rice University; 2017. [cited 2019 Aug 25]. 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

28. 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 August 25, 2019. http://hdl.handle.net/1911/87720.

MLA Handbook (7th Edition):

Bulik, Ireneusz W. “Electron correlation in extended systems via quantum embedding.” 2015. Web. 25 Aug 2019.

Vancouver:

Bulik IW. Electron correlation in extended systems via quantum embedding. [Internet] [Doctoral dissertation]. Rice University; 2015. [cited 2019 Aug 25]. 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 Georgia

29. 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 August 25, 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. 25 Aug 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 Aug 25]. 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

30. Harding, Michael. Large-scale coupled-cluster calculations.

Degree: 2008, Johannes Gutenberg Universität Mainz

Coupled-cluster theory provides one of the most successful concepts in electronic-structure theory. This work covers the parallelization of coupled-cluster energies, gradients, and second derivatives and… (more)

Subjects/Keywords: Quantenchemie Coupled-Cluster Parallelisierung Thermochemie NMR Verschiebungen Gleichgewichtsstrukturen Hyperfeinstruktur; quantum chemistry coupled cluster parallelization thermochemistry nuclear magnetic shielding constants equilibrium structures hyperfine structures; Chemistry and allied sciences

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APA (6th Edition):

Harding, M. (2008). Large-scale coupled-cluster calculations. (Doctoral Dissertation). Johannes Gutenberg Universität Mainz. Retrieved from http://ubm.opus.hbz-nrw.de/volltexte/2008/1790/

Chicago Manual of Style (16th Edition):

Harding, Michael. “Large-scale coupled-cluster calculations.” 2008. Doctoral Dissertation, Johannes Gutenberg Universität Mainz. Accessed August 25, 2019. http://ubm.opus.hbz-nrw.de/volltexte/2008/1790/.

MLA Handbook (7th Edition):

Harding, Michael. “Large-scale coupled-cluster calculations.” 2008. Web. 25 Aug 2019.

Vancouver:

Harding M. Large-scale coupled-cluster calculations. [Internet] [Doctoral dissertation]. Johannes Gutenberg Universität Mainz; 2008. [cited 2019 Aug 25]. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2008/1790/.

Council of Science Editors:

Harding M. Large-scale coupled-cluster calculations. [Doctoral Dissertation]. Johannes Gutenberg Universität Mainz; 2008. Available from: http://ubm.opus.hbz-nrw.de/volltexte/2008/1790/

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