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You searched for subject:(MP2). Showing records 1 – 30 of 34 total matches.

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University of Sydney

1. McKenzie, Simon Clayton. Efficient computation of integrals in modern correlated methods .

Degree: 2020, University of Sydney

 This thesis improves computational efficiency in two domains of quantum chemistry. Firstly, we improve the efficiency of computing atomic orbital (AO) integrals. We efficiently compute… (more)

Subjects/Keywords: computational theoretical chemistry hpc mp2

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APA (6th Edition):

McKenzie, S. C. (2020). Efficient computation of integrals in modern correlated methods . (Thesis). University of Sydney. Retrieved from http://hdl.handle.net/2123/23993

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):

McKenzie, Simon Clayton. “Efficient computation of integrals in modern correlated methods .” 2020. Thesis, University of Sydney. Accessed May 09, 2021. http://hdl.handle.net/2123/23993.

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

MLA Handbook (7th Edition):

McKenzie, Simon Clayton. “Efficient computation of integrals in modern correlated methods .” 2020. Web. 09 May 2021.

Vancouver:

McKenzie SC. Efficient computation of integrals in modern correlated methods . [Internet] [Thesis]. University of Sydney; 2020. [cited 2021 May 09]. Available from: http://hdl.handle.net/2123/23993.

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

Council of Science Editors:

McKenzie SC. Efficient computation of integrals in modern correlated methods . [Thesis]. University of Sydney; 2020. Available from: http://hdl.handle.net/2123/23993

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

2. Meyer, Alexandre Robison. Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis.

Degree: 2013, Universidade Federal de Santa Maria; Programa de Pós-Graduação em Química; UFSM; BR; Química

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

In this work is described the intermolecular interactions and the molecular topology present in the crystal packing… (more)

Subjects/Keywords: Isoxazóis; Interações intermoleculares; Topologia molecular; MP2; Isoxazoles; Intermolecular interactions; Molecular topology; MP2; CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA

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APA (6th Edition):

Meyer, A. R. (2013). Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis. (Masters Thesis). Universidade Federal de Santa Maria; Programa de Pós-Graduação em Química; UFSM; BR; Química. Retrieved from http://repositorio.ufsm.br/handle/1/10542

Chicago Manual of Style (16th Edition):

Meyer, Alexandre Robison. “Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis.” 2013. Masters Thesis, Universidade Federal de Santa Maria; Programa de Pós-Graduação em Química; UFSM; BR; Química. Accessed May 09, 2021. http://repositorio.ufsm.br/handle/1/10542.

MLA Handbook (7th Edition):

Meyer, Alexandre Robison. “Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis.” 2013. Web. 09 May 2021.

Vancouver:

Meyer AR. Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis. [Internet] [Masters thesis]. Universidade Federal de Santa Maria; Programa de Pós-Graduação em Química; UFSM; BR; Química; 2013. [cited 2021 May 09]. Available from: http://repositorio.ufsm.br/handle/1/10542.

Council of Science Editors:

Meyer AR. Interações intermoleculares e topologia molecular no empacotamento cristalino de 3-amino-4-halo-5-metilisoxazóis. [Masters Thesis]. Universidade Federal de Santa Maria; Programa de Pós-Graduação em Química; UFSM; BR; Química; 2013. Available from: http://repositorio.ufsm.br/handle/1/10542


Universidade Estadual de Campinas

3. Pereira, Douglas Henrique, 1984-. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas.

Degree: Instituto de Química; Programa de Pós-Graduação em Química, 2013, Universidade Estadual de Campinas

Orientador: Rogério Custodio

Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química

Made available in DSpace on 2018-08-25T11:52:57Z (GMT). No. of bitstreams: 1 Pereira_DouglasHenrique_D.pdf:… (more)

Subjects/Keywords: Teoria G3; Teoria G3CEP; Método pseudopotencial; Teoria G3(MP2); G3 theory; G3CEP theory; Pseudopotential; Rotational Barriers; G3(MP2) theory

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APA (6th Edition):

Pereira, Douglas Henrique, 1. (2013). Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. (Doctoral Dissertation). Universidade Estadual de Campinas. Retrieved from PEREIRA, Douglas Henrique. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. 2014. 157 p. Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249231>. Acesso em: 25 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249231

Chicago Manual of Style (16th Edition):

Pereira, Douglas Henrique, 1984-. “Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas.” 2013. Doctoral Dissertation, Universidade Estadual de Campinas. Accessed May 09, 2021. PEREIRA, Douglas Henrique. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. 2014. 157 p. Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249231>. Acesso em: 25 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249231.

MLA Handbook (7th Edition):

Pereira, Douglas Henrique, 1984-. “Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas.” 2013. Web. 09 May 2021.

Vancouver:

Pereira, Douglas Henrique 1. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. [Internet] [Doctoral dissertation]. Universidade Estadual de Campinas; 2013. [cited 2021 May 09]. Available from: PEREIRA, Douglas Henrique. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. 2014. 157 p. Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249231>. Acesso em: 25 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249231.

Council of Science Editors:

Pereira, Douglas Henrique 1. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. [Doctoral Dissertation]. Universidade Estadual de Campinas; 2013. Available from: PEREIRA, Douglas Henrique. Modificação e aplicação da teoria Gaussian 3 para estudos de propriedades eletrônicas e estruturais de átomos e moléculas. 2014. 157 p. Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249231>. Acesso em: 25 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249231


Monash University

4. TAN, SAMUEL YIK SING. Energy decomposition methods for the intermolecular interaction energy in ionic liquids.

Degree: Science, 2017, Monash University

Accurate methods to calculate the intermolecular energy for ionic liquids and neutral complexes were tested and developed, with a focus on generality and practicality.

Subjects/Keywords: Computational Chemistry; Quantum Chemistry; MP2; SAPT; EFP; Ionic liquids; S22; S66; IL174; SRS-MP2; intermolecular interactions; wavefunction methods

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APA (6th Edition):

TAN, S. Y. S. (2017). Energy decomposition methods for the intermolecular interaction energy in ionic liquids. (Thesis). Monash University. Retrieved from https://doi.org/10.4225/03/595b3c7200b47

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):

TAN, SAMUEL YIK SING. “Energy decomposition methods for the intermolecular interaction energy in ionic liquids.” 2017. Thesis, Monash University. Accessed May 09, 2021. https://doi.org/10.4225/03/595b3c7200b47.

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

MLA Handbook (7th Edition):

TAN, SAMUEL YIK SING. “Energy decomposition methods for the intermolecular interaction energy in ionic liquids.” 2017. Web. 09 May 2021.

Vancouver:

TAN SYS. Energy decomposition methods for the intermolecular interaction energy in ionic liquids. [Internet] [Thesis]. Monash University; 2017. [cited 2021 May 09]. Available from: https://doi.org/10.4225/03/595b3c7200b47.

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

Council of Science Editors:

TAN SYS. Energy decomposition methods for the intermolecular interaction energy in ionic liquids. [Thesis]. Monash University; 2017. Available from: https://doi.org/10.4225/03/595b3c7200b47

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

5. Pham, Buu Q. Threading a path to exascale with chemical scissors and integral compressors in a singular manner.

Degree: 2019, Iowa State University

 Research presented in this dissertation aims at enabling (correlated) fragmentation methods to explore biochemistry and catalysis effects of macrosystems at high levels of accuracy using… (more)

Subjects/Keywords: FMO; GAMESS; GDDI; OpenMP; RI-MP2; SVD; Chemical Engineering; Chemistry

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APA (6th Edition):

Pham, B. Q. (2019). Threading a path to exascale with chemical scissors and integral compressors in a singular manner. (Thesis). Iowa State University. Retrieved from https://lib.dr.iastate.edu/etd/17540

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):

Pham, Buu Q. “Threading a path to exascale with chemical scissors and integral compressors in a singular manner.” 2019. Thesis, Iowa State University. Accessed May 09, 2021. https://lib.dr.iastate.edu/etd/17540.

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

MLA Handbook (7th Edition):

Pham, Buu Q. “Threading a path to exascale with chemical scissors and integral compressors in a singular manner.” 2019. Web. 09 May 2021.

Vancouver:

Pham BQ. Threading a path to exascale with chemical scissors and integral compressors in a singular manner. [Internet] [Thesis]. Iowa State University; 2019. [cited 2021 May 09]. Available from: https://lib.dr.iastate.edu/etd/17540.

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

Council of Science Editors:

Pham BQ. Threading a path to exascale with chemical scissors and integral compressors in a singular manner. [Thesis]. Iowa State University; 2019. Available from: https://lib.dr.iastate.edu/etd/17540

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


Iowa State University

6. Fought, Eliscia. Shifty protons and wandering electrons.

Degree: 2020, Iowa State University

 Møller-Plesset second order perturbation theory (MP2) is one of the most widely used electron correlation methods in computational chemistry. The rising cost of computing demands… (more)

Subjects/Keywords: Applied computational chemistry; Chemical shielding tensor; MP2; NWChem; Oversubscription

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APA (6th Edition):

Fought, E. (2020). Shifty protons and wandering electrons. (Thesis). Iowa State University. Retrieved from https://lib.dr.iastate.edu/etd/18126

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):

Fought, Eliscia. “Shifty protons and wandering electrons.” 2020. Thesis, Iowa State University. Accessed May 09, 2021. https://lib.dr.iastate.edu/etd/18126.

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

MLA Handbook (7th Edition):

Fought, Eliscia. “Shifty protons and wandering electrons.” 2020. Web. 09 May 2021.

Vancouver:

Fought E. Shifty protons and wandering electrons. [Internet] [Thesis]. Iowa State University; 2020. [cited 2021 May 09]. Available from: https://lib.dr.iastate.edu/etd/18126.

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

Council of Science Editors:

Fought E. Shifty protons and wandering electrons. [Thesis]. Iowa State University; 2020. Available from: https://lib.dr.iastate.edu/etd/18126

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

7. Bento, Eder de Paula. Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona.

Degree: 2015, :Coordenação de Mestrado Ciências Moleculares; Brasil; UEG; Programa de Pós-Graduação Stricto sensu em Ciências Moleculares

A fotônica é um ramo multidisciplinar com enormes perspectivas de aplicação na sociedade. Atualmente, a busca de compostos orgânicos aplicáveis à fotônica é movida pela… (more)

Subjects/Keywords: Fotônica; Propriedades geométricas; Propriedades ópticas não lineares; DFT/MP2; Photonics; Geometric properties; Nonlinear optical properties; DFT/MP2; CIENCIAS EXATAS E DA TERRA::QUIMICA; QUIMICA::FISICO-QUIMICA

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APA (6th Edition):

Bento, E. d. P. (2015). Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona. (Masters Thesis). :Coordenação de Mestrado Ciências Moleculares; Brasil; UEG; Programa de Pós-Graduação Stricto sensu em Ciências Moleculares. Retrieved from http://www.bdtd.ueg.br/handle/tede/272

Chicago Manual of Style (16th Edition):

Bento, Eder de Paula. “Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona.” 2015. Masters Thesis, :Coordenação de Mestrado Ciências Moleculares; Brasil; UEG; Programa de Pós-Graduação Stricto sensu em Ciências Moleculares. Accessed May 09, 2021. http://www.bdtd.ueg.br/handle/tede/272.

MLA Handbook (7th Edition):

Bento, Eder de Paula. “Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona.” 2015. Web. 09 May 2021.

Vancouver:

Bento EdP. Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona. [Internet] [Masters thesis]. :Coordenação de Mestrado Ciências Moleculares; Brasil; UEG; Programa de Pós-Graduação Stricto sensu em Ciências Moleculares; 2015. [cited 2021 May 09]. Available from: http://www.bdtd.ueg.br/handle/tede/272.

Council of Science Editors:

Bento EdP. Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona. [Masters Thesis]. :Coordenação de Mestrado Ciências Moleculares; Brasil; UEG; Programa de Pós-Graduação Stricto sensu em Ciências Moleculares; 2015. Available from: http://www.bdtd.ueg.br/handle/tede/272

8. Pereira, Arquimedes Mariano. Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4.

Degree: 2016, Universidade Federal da Paraíba; Programa de Pós-Graduação em Química; UFPB; Brasil; Química

Submitted by ANA KARLA PEREIRA RODRIGUES ([email protected]) on 2017-08-02T12:48:15Z No. of bitstreams: 1 arquivototal.pdf: 9118352 bytes, checksum: 10cb4965cf17b6691c55ca0de741b9d2 (MD5)

Made available in DSpace on 2017-08-02T12:48:15Z… (more)

Subjects/Keywords: Ligação de Hidrogênio Intermolecular; DFT/B3LYP; DFT/X3LYP; MP2; QTAIM; Intermolecular Hydrogen bond; DFT/B3LYP; DFT/X3LYP; MP2; QTAIM; CIENCIAS EXATAS E DA TERRA::QUIMICA

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APA (6th Edition):

Pereira, A. M. (2016). Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4. (Doctoral Dissertation). Universidade Federal da Paraíba; Programa de Pós-Graduação em Química; UFPB; Brasil; Química. Retrieved from https://repositorio.ufpb.br/jspui/handle/tede/9207

Chicago Manual of Style (16th Edition):

Pereira, Arquimedes Mariano. “Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4.” 2016. Doctoral Dissertation, Universidade Federal da Paraíba; Programa de Pós-Graduação em Química; UFPB; Brasil; Química. Accessed May 09, 2021. https://repositorio.ufpb.br/jspui/handle/tede/9207.

MLA Handbook (7th Edition):

Pereira, Arquimedes Mariano. “Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4.” 2016. Web. 09 May 2021.

Vancouver:

Pereira AM. Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4. [Internet] [Doctoral dissertation]. Universidade Federal da Paraíba; Programa de Pós-Graduação em Química; UFPB; Brasil; Química; 2016. [cited 2021 May 09]. Available from: https://repositorio.ufpb.br/jspui/handle/tede/9207.

Council of Science Editors:

Pereira AM. Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4. [Doctoral Dissertation]. Universidade Federal da Paraíba; Programa de Pós-Graduação em Química; UFPB; Brasil; Química; 2016. Available from: https://repositorio.ufpb.br/jspui/handle/tede/9207


East Tennessee State University

9. Warden, Constance E. Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin.

Degree: MS, Chemistry, 2016, East Tennessee State University

  Melatonin, a nontoxic natural antioxidant, is of interest as a possible spin trap for use in spectroscopic methods to observe and identify short-lived free… (more)

Subjects/Keywords: Melatonin; Free Radical; Spin Trap; Basis Set Extrapolation; HF; MP2; DFT; Physical Chemistry

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APA (6th Edition):

Warden, C. E. (2016). Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin. (Thesis). East Tennessee State University. Retrieved from https://dc.etsu.edu/etd/3135

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):

Warden, Constance E. “Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin.” 2016. Thesis, East Tennessee State University. Accessed May 09, 2021. https://dc.etsu.edu/etd/3135.

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

MLA Handbook (7th Edition):

Warden, Constance E. “Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin.” 2016. Web. 09 May 2021.

Vancouver:

Warden CE. Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin. [Internet] [Thesis]. East Tennessee State University; 2016. [cited 2021 May 09]. Available from: https://dc.etsu.edu/etd/3135.

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

Council of Science Editors:

Warden CE. Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin. [Thesis]. East Tennessee State University; 2016. Available from: https://dc.etsu.edu/etd/3135

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


Freie Universität Berlin

10. Sanfilippo, Andrea G. Eine ab-initio Studie von doppelschichtigen Graphen unter Verwendung von quantenchemischen Methoden höherer Ordnung.

Degree: 2010, Freie Universität Berlin

 Graphit und andere auf Kohlenstoff basierende Strukturen sind wichtige Testsysteme für die Überprüfung neuartiger Computermethoden zur akkuraten Beschreibung von van der Waals Wechselwirkungen im Nanometerbereich.… (more)

Subjects/Keywords: vdw; van der Waals; bilayer, graphene; graphite; mp2; rpa; rpa+; dft; 500 Naturwissenschaften und Mathematik::530 Physik

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APA (6th Edition):

Sanfilippo, A. G. (2010). Eine ab-initio Studie von doppelschichtigen Graphen unter Verwendung von quantenchemischen Methoden höherer Ordnung. (Thesis). Freie Universität Berlin. Retrieved from http://dx.doi.org/10.17169/refubium-6818

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):

Sanfilippo, Andrea G. “Eine ab-initio Studie von doppelschichtigen Graphen unter Verwendung von quantenchemischen Methoden höherer Ordnung.” 2010. Thesis, Freie Universität Berlin. Accessed May 09, 2021. http://dx.doi.org/10.17169/refubium-6818.

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

MLA Handbook (7th Edition):

Sanfilippo, Andrea G. “Eine ab-initio Studie von doppelschichtigen Graphen unter Verwendung von quantenchemischen Methoden höherer Ordnung.” 2010. Web. 09 May 2021.

Vancouver:

Sanfilippo AG. Eine ab-initio Studie von doppelschichtigen Graphen unter Verwendung von quantenchemischen Methoden höherer Ordnung. [Internet] [Thesis]. Freie Universität Berlin; 2010. [cited 2021 May 09]. Available from: http://dx.doi.org/10.17169/refubium-6818.

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

Council of Science Editors:

Sanfilippo AG. Eine ab-initio Studie von doppelschichtigen Graphen unter Verwendung von quantenchemischen Methoden höherer Ordnung. [Thesis]. Freie Universität Berlin; 2010. Available from: http://dx.doi.org/10.17169/refubium-6818

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

11. LIN SHUPING. Characterization of MP2 cell division and pins function on spindle asymmetry of drosophila central nervous system.

Degree: 2006, National University of Singapore

Subjects/Keywords: MP2; Baz; Insc-independent; Pins; Spindle asymmetry; Spindle uncoupling

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APA (6th Edition):

SHUPING, L. (2006). Characterization of MP2 cell division and pins function on spindle asymmetry of drosophila central nervous system. (Thesis). National University of Singapore. Retrieved from http://scholarbank.nus.edu.sg/handle/10635/15564

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):

SHUPING, LIN. “Characterization of MP2 cell division and pins function on spindle asymmetry of drosophila central nervous system.” 2006. Thesis, National University of Singapore. Accessed May 09, 2021. http://scholarbank.nus.edu.sg/handle/10635/15564.

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

MLA Handbook (7th Edition):

SHUPING, LIN. “Characterization of MP2 cell division and pins function on spindle asymmetry of drosophila central nervous system.” 2006. Web. 09 May 2021.

Vancouver:

SHUPING L. Characterization of MP2 cell division and pins function on spindle asymmetry of drosophila central nervous system. [Internet] [Thesis]. National University of Singapore; 2006. [cited 2021 May 09]. Available from: http://scholarbank.nus.edu.sg/handle/10635/15564.

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

Council of Science Editors:

SHUPING L. Characterization of MP2 cell division and pins function on spindle asymmetry of drosophila central nervous system. [Thesis]. National University of Singapore; 2006. Available from: http://scholarbank.nus.edu.sg/handle/10635/15564

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


University of Georgia

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

Degree: 2014, University of Georgia

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

Subjects/Keywords: computational chemistry; phosphaethyne; HCP; isophosphaethyne; HPC; coupled cluster; MP2; excited states; EOM; perchlorosilylcarbene; carbenes; focal-point

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

APA (6th Edition):

Ingels, J. B. (2014). High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/23872

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):

Ingels, Justin Boone. “High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/23872.

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

MLA Handbook (7th Edition):

Ingels, Justin Boone. “High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene.” 2014. Web. 09 May 2021.

Vancouver:

Ingels JB. High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/23872.

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

Council of Science Editors:

Ingels JB. High accuracy ab initio methods applied to phosphaethyne and perchlorosilylcarbene. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/23872

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


Universidade Estadual de Campinas

13. Rocha, Carlos Murilo Romero, 1988-. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol.

Degree: Instituto de Química; Programa de Pós-Graduação em Química, 2013, Universidade Estadual de Campinas

Orientador: Rogério Custodio

Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Química

Made available in DSpace on 2018-08-23T02:21:16Z (GMT). No. of bitstreams: 1 Rocha_CarlosMuriloRomero_M.pdf:… (more)

Subjects/Keywords: Teorias Gaussian-n - Físico-química; Método G3; Método pseudopotencial; Nitração; Gaussian-n theory; G3(MP2)B3; Pseudopotential; Nitration

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APA (6th Edition):

Rocha, Carlos Murilo Romero, 1. (2013). Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. (Masters Thesis). Universidade Estadual de Campinas. Retrieved from ROCHA, Carlos Murilo Romero. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. 2013. 91 p. Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249228>. Acesso em: 22 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249228

Chicago Manual of Style (16th Edition):

Rocha, Carlos Murilo Romero, 1988-. “Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol.” 2013. Masters Thesis, Universidade Estadual de Campinas. Accessed May 09, 2021. ROCHA, Carlos Murilo Romero. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. 2013. 91 p. Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249228>. Acesso em: 22 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249228.

MLA Handbook (7th Edition):

Rocha, Carlos Murilo Romero, 1988-. “Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol.” 2013. Web. 09 May 2021.

Vancouver:

Rocha, Carlos Murilo Romero 1. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. [Internet] [Masters thesis]. Universidade Estadual de Campinas; 2013. [cited 2021 May 09]. Available from: ROCHA, Carlos Murilo Romero. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. 2013. 91 p. Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249228>. Acesso em: 22 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249228.

Council of Science Editors:

Rocha, Carlos Murilo Romero 1. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. [Masters Thesis]. Universidade Estadual de Campinas; 2013. Available from: ROCHA, Carlos Murilo Romero. Desenvolvimento e aplicação de métodos quânticos compostos baseados na teoria G3 para o estudo de propriedades atômicas, moleculares e mecanismo reacional de nitração do fenol. 2013. 91 p. Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Química, Campinas, SP. Disponível em: <http://www.repositorio.unicamp.br/handle/REPOSIP/249228>. Acesso em: 22 ago. 2018. ; http://repositorio.unicamp.br/jspui/handle/REPOSIP/249228


Brno University of Technology

14. Řezníček, Ivo. Automatické ukládání digitálního satelitního vysílání: Automatic Data Recording of Digital Satellite Broadcast.

Degree: 2019, Brno University of Technology

 This work aims at the creation of a~system of massive recording of multimedia data, especially speech data in various languages. The first issue is to… (more)

Subjects/Keywords: DVB; DVB-S; DVB-S2; MPEG 2; MPEG 1; Transport stream; Program stream; DiSEqC; Skystar 2; audio; MP2; titulky; teletext; transpondér; DVB; DVB-S; DVB-S2; MPEG 2; MPEG 1; Transport stream; Program stream; DiSEqC; Skystar 2; audio; MP2; subtitles; teletext; transponder

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

APA (6th Edition):

Řezníček, I. (2019). Automatické ukládání digitálního satelitního vysílání: Automatic Data Recording of Digital Satellite Broadcast. (Thesis). Brno University of Technology. Retrieved from http://hdl.handle.net/11012/54012

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):

Řezníček, Ivo. “Automatické ukládání digitálního satelitního vysílání: Automatic Data Recording of Digital Satellite Broadcast.” 2019. Thesis, Brno University of Technology. Accessed May 09, 2021. http://hdl.handle.net/11012/54012.

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

MLA Handbook (7th Edition):

Řezníček, Ivo. “Automatické ukládání digitálního satelitního vysílání: Automatic Data Recording of Digital Satellite Broadcast.” 2019. Web. 09 May 2021.

Vancouver:

Řezníček I. Automatické ukládání digitálního satelitního vysílání: Automatic Data Recording of Digital Satellite Broadcast. [Internet] [Thesis]. Brno University of Technology; 2019. [cited 2021 May 09]. Available from: http://hdl.handle.net/11012/54012.

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

Council of Science Editors:

Řezníček I. Automatické ukládání digitálního satelitního vysílání: Automatic Data Recording of Digital Satellite Broadcast. [Thesis]. Brno University of Technology; 2019. Available from: http://hdl.handle.net/11012/54012

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


University of Oslo

15. Bruvoll, Marius. Modellberegninger av 1,4-addisjoner til aldehyder og ketoner ved iminiumiondannelse.

Degree: 2005, University of Oslo

 Organokatalyse er et viktig og relativt nytt felt innen organisk syntetisk kjemi. Denne formen for syntese krever katalysatorer med ønsket effekt på selektivitet og reaksjonshastighet.… (more)

Subjects/Keywords: kjemiske reaksjoner 133LYP MP2 G3 CCSD(T) nitrometanazi-nitrometan isoxazolidin; VDP::440

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APA (6th Edition):

Bruvoll, M. (2005). Modellberegninger av 1,4-addisjoner til aldehyder og ketoner ved iminiumiondannelse. (Thesis). University of Oslo. Retrieved from http://urn.nb.no/URN:NBN:no-12124 ; https://www.duo.uio.no/handle/10852/12782

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):

Bruvoll, Marius. “Modellberegninger av 1,4-addisjoner til aldehyder og ketoner ved iminiumiondannelse.” 2005. Thesis, University of Oslo. Accessed May 09, 2021. http://urn.nb.no/URN:NBN:no-12124 ; https://www.duo.uio.no/handle/10852/12782.

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

MLA Handbook (7th Edition):

Bruvoll, Marius. “Modellberegninger av 1,4-addisjoner til aldehyder og ketoner ved iminiumiondannelse.” 2005. Web. 09 May 2021.

Vancouver:

Bruvoll M. Modellberegninger av 1,4-addisjoner til aldehyder og ketoner ved iminiumiondannelse. [Internet] [Thesis]. University of Oslo; 2005. [cited 2021 May 09]. Available from: http://urn.nb.no/URN:NBN:no-12124 ; https://www.duo.uio.no/handle/10852/12782.

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

Council of Science Editors:

Bruvoll M. Modellberegninger av 1,4-addisjoner til aldehyder og ketoner ved iminiumiondannelse. [Thesis]. University of Oslo; 2005. Available from: http://urn.nb.no/URN:NBN:no-12124 ; https://www.duo.uio.no/handle/10852/12782

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


University of Illinois – Urbana-Champaign

16. Wu, Yanbin. Developing force field parameters for water interacting with graphene and graphene-like materials.

Degree: PhD, Mechanical Engineering, 2016, University of Illinois – Urbana-Champaign

 Confined water can have properties dramatically different from bulk water, and these properties can be used to develop unique functionality at the nanoscale. For example,… (more)

Subjects/Keywords: Force field; graphene; water; first principles; multiscale; hexagonal boron nitride (hBN); Molybdenum disulfide (MoS2); Diffusion Monte Carlo (DMC); Random phase approximation (RPA); Møller-Plesset perturbation theory (MP2)

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APA (6th Edition):

Wu, Y. (2016). Developing force field parameters for water interacting with graphene and graphene-like materials. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/93025

Chicago Manual of Style (16th Edition):

Wu, Yanbin. “Developing force field parameters for water interacting with graphene and graphene-like materials.” 2016. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed May 09, 2021. http://hdl.handle.net/2142/93025.

MLA Handbook (7th Edition):

Wu, Yanbin. “Developing force field parameters for water interacting with graphene and graphene-like materials.” 2016. Web. 09 May 2021.

Vancouver:

Wu Y. Developing force field parameters for water interacting with graphene and graphene-like materials. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2016. [cited 2021 May 09]. Available from: http://hdl.handle.net/2142/93025.

Council of Science Editors:

Wu Y. Developing force field parameters for water interacting with graphene and graphene-like materials. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2016. Available from: http://hdl.handle.net/2142/93025


Louisiana State University

17. Negureanu, Lacramioara. Ab Initio Molecular Dynamics Simulations of Methylaluminoxane (MAO) Synthesis by Hydrolysis of Trimethylaluminum.

Degree: PhD, Chemistry, 2006, Louisiana State University

 MAO is the co-catalyst in the metallocene catalytic systems, which are widely used in single site olefin polymerization due to their high stereoselectivity. To date,… (more)

Subjects/Keywords: MAO; step polymerization; NMR; IR; molecuar dynamics simulations; MP2; DFT; methylaluminoxane

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APA (6th Edition):

Negureanu, L. (2006). Ab Initio Molecular Dynamics Simulations of Methylaluminoxane (MAO) Synthesis by Hydrolysis of Trimethylaluminum. (Doctoral Dissertation). Louisiana State University. Retrieved from etd-03302006-202033 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3445

Chicago Manual of Style (16th Edition):

Negureanu, Lacramioara. “Ab Initio Molecular Dynamics Simulations of Methylaluminoxane (MAO) Synthesis by Hydrolysis of Trimethylaluminum.” 2006. Doctoral Dissertation, Louisiana State University. Accessed May 09, 2021. etd-03302006-202033 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3445.

MLA Handbook (7th Edition):

Negureanu, Lacramioara. “Ab Initio Molecular Dynamics Simulations of Methylaluminoxane (MAO) Synthesis by Hydrolysis of Trimethylaluminum.” 2006. Web. 09 May 2021.

Vancouver:

Negureanu L. Ab Initio Molecular Dynamics Simulations of Methylaluminoxane (MAO) Synthesis by Hydrolysis of Trimethylaluminum. [Internet] [Doctoral dissertation]. Louisiana State University; 2006. [cited 2021 May 09]. Available from: etd-03302006-202033 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3445.

Council of Science Editors:

Negureanu L. Ab Initio Molecular Dynamics Simulations of Methylaluminoxane (MAO) Synthesis by Hydrolysis of Trimethylaluminum. [Doctoral Dissertation]. Louisiana State University; 2006. Available from: etd-03302006-202033 ; https://digitalcommons.lsu.edu/gradschool_dissertations/3445


University of Georgia

18. Hollman, David Scott. Correlated electrons in chemical systems.

Degree: 2014, University of Georgia

 Efficient and accurate determination of the effects of electron correlation on chemical systems is the principal task of modern computational quantum chemistry. Experience has shown… (more)

Subjects/Keywords: electron structure theory; computational quantum chemistry; electron correlation; R12 methods; F12 methods; explicitly correlated methods; Møller-Plesset perturbation theory; atomic orbital basis methods; AO-MP2-F12; quartic force fields

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APA (6th Edition):

Hollman, D. S. (2014). Correlated electrons in chemical systems. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/28761

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):

Hollman, David Scott. “Correlated electrons in chemical systems.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/28761.

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

MLA Handbook (7th Edition):

Hollman, David Scott. “Correlated electrons in chemical systems.” 2014. Web. 09 May 2021.

Vancouver:

Hollman DS. Correlated electrons in chemical systems. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/28761.

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

Council of Science Editors:

Hollman DS. Correlated electrons in chemical systems. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/28761

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


The Ohio State University

19. Coons, Marc P. L. Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface.

Degree: PhD, Chemistry, 2017, The Ohio State University

 Liquid microjet photoelectron spectroscopy is a state-of-the-art experimental technique that provides avenues for investigating ultrafast charge and energy transfer processes in liquid water and aqueous… (more)

Subjects/Keywords: Chemistry; Physical Chemistry; hydrated electrons; alkali metal cations; halide anions; vertical electron binding energy; vertical ionization potential; continuum solvation models; DFT; MP2; mixed quantum-classical simulations; multigrid method

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APA (6th Edition):

Coons, M. P. L. (2017). Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161

Chicago Manual of Style (16th Edition):

Coons, Marc P L. “Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface.” 2017. Doctoral Dissertation, The Ohio State University. Accessed May 09, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161.

MLA Handbook (7th Edition):

Coons, Marc P L. “Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface.” 2017. Web. 09 May 2021.

Vancouver:

Coons MPL. Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface. [Internet] [Doctoral dissertation]. The Ohio State University; 2017. [cited 2021 May 09]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161.

Council of Science Editors:

Coons MPL. Solvent Effects for Vertical Ionization Processes in Liquid Water and at the Liquid-Vapor Interface. [Doctoral Dissertation]. The Ohio State University; 2017. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1503014629752161

20. Mateus Xavier Silva. Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica.

Degree: 2014, Universidade Federal de Minas Gerais; UFMG

Exportado OPUS

Made available in DSpace on 2019-08-14T03:00:02Z (GMT). No. of bitstreams: 1 disserta__o_mestrado___mateus__vers_o_entregue_na_p_s_.pdf: 34658793 bytes, checksum: 6c78ffcb6645c2e01ad3a215fca1429e (MD5) Previous issue date: 30

Agregados de… (more)

Subjects/Keywords: Teoria do Funcional de Densidade (DFT); Clusters metálicos; Algoritmo Genético; Coupled-Cluster; MP2; Cálculos numéricos; Físico-química; Algoritmos genéticos; Conformação de metais

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APA (6th Edition):

Silva, M. X. (2014). Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica. (Masters Thesis). Universidade Federal de Minas Gerais; UFMG. Retrieved from http://hdl.handle.net/1843/SFSA-9N4P7L

Chicago Manual of Style (16th Edition):

Silva, Mateus Xavier. “Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica.” 2014. Masters Thesis, Universidade Federal de Minas Gerais; UFMG. Accessed May 09, 2021. http://hdl.handle.net/1843/SFSA-9N4P7L.

MLA Handbook (7th Edition):

Silva, Mateus Xavier. “Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica.” 2014. Web. 09 May 2021.

Vancouver:

Silva MX. Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica. [Internet] [Masters thesis]. Universidade Federal de Minas Gerais; UFMG; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/1843/SFSA-9N4P7L.

Council of Science Editors:

Silva MX. Estudo teórico e análise do crescimento de clusters de sódio-potássio por algoritmo genético e cálculos de química quântica. [Masters Thesis]. Universidade Federal de Minas Gerais; UFMG; 2014. Available from: http://hdl.handle.net/1843/SFSA-9N4P7L

21. Riemelmoser, Stefan. Norm conserving pseudo-potentials for the Coulomb interaction.

Degree: 2017, University of Vienna

In den letzten Jahren gab es ein stetig wachsendes Interesse an einer immer genaueren Beschreibung von Korrelations-Energien im Zuge von ab initio Berechnungen elektronischer Strukturen.… (more)

Subjects/Keywords: 33.61 Festkörperphysik; 33.23 Quantenphysik; Norm erhaltende Pseudopotentiale RRKJ RPA MP2; norm conserving pseudo-potentials RRKJ RPA MP2

…conserving pseudo-potentials. In chapter 3, we provide the theoretical background for the MP2 and… …derive the respective expressions for the correlation energies within MP2 and RPA. In chapter 4… …discuss the implementation of the MP2 and RPA expressions in the Vienna Ab-Initio Simultation… …c from the N electron ground state, i.e. 3.2. MP2 approximation 27 occ occ occ X N… 

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APA (6th Edition):

Riemelmoser, S. (2017). Norm conserving pseudo-potentials for the Coulomb interaction. (Thesis). University of Vienna. Retrieved from http://othes.univie.ac.at/48194/

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):

Riemelmoser, Stefan. “Norm conserving pseudo-potentials for the Coulomb interaction.” 2017. Thesis, University of Vienna. Accessed May 09, 2021. http://othes.univie.ac.at/48194/.

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

MLA Handbook (7th Edition):

Riemelmoser, Stefan. “Norm conserving pseudo-potentials for the Coulomb interaction.” 2017. Web. 09 May 2021.

Vancouver:

Riemelmoser S. Norm conserving pseudo-potentials for the Coulomb interaction. [Internet] [Thesis]. University of Vienna; 2017. [cited 2021 May 09]. Available from: http://othes.univie.ac.at/48194/.

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

Council of Science Editors:

Riemelmoser S. Norm conserving pseudo-potentials for the Coulomb interaction. [Thesis]. University of Vienna; 2017. Available from: http://othes.univie.ac.at/48194/

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


Monash University

22. SEEGER, ZOE LUISA ELEANOR. Towards the prediction of properties in large clusters of ionic liquids with quantum chemical methods.

Degree: Science, 2020, Monash University

Ionic liquids have many potential applications such as a green alternative to electrolytes in batteries. This thesis develops computational models that can be used to predict their properties such that task-specific ionic liquids can be identified.

Subjects/Keywords: Computational Chemistry; Quantum Chemistry; DFT; density functional theory; MP2; benchmarking; optimization; clusters; ionic liquids; DLPNO; DLPNO-CCSD(T); protic; aprotic; domain-based local pair natural orbital; coupled cluster; benchmark; CCSD(T); fragment molecular orbital; fmo; srs-mp2; Three-Body Effects; two-body effects; dispersion; interaction energy; intermolecular forces; machine learning; clustering; global minimum; local minima; potential energy surface; molecular dynamics; opls-aa; lammps; Agglomerative clustering; ions

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APA (6th Edition):

SEEGER, Z. L. E. (2020). Towards the prediction of properties in large clusters of ionic liquids with quantum chemical methods. (Thesis). Monash University. Retrieved from http://hdl.handle.net/10.26180/5f5b20c9dfeaa

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):

SEEGER, ZOE LUISA ELEANOR. “Towards the prediction of properties in large clusters of ionic liquids with quantum chemical methods.” 2020. Thesis, Monash University. Accessed May 09, 2021. http://hdl.handle.net/10.26180/5f5b20c9dfeaa.

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

MLA Handbook (7th Edition):

SEEGER, ZOE LUISA ELEANOR. “Towards the prediction of properties in large clusters of ionic liquids with quantum chemical methods.” 2020. Web. 09 May 2021.

Vancouver:

SEEGER ZLE. Towards the prediction of properties in large clusters of ionic liquids with quantum chemical methods. [Internet] [Thesis]. Monash University; 2020. [cited 2021 May 09]. Available from: http://hdl.handle.net/10.26180/5f5b20c9dfeaa.

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

Council of Science Editors:

SEEGER ZLE. Towards the prediction of properties in large clusters of ionic liquids with quantum chemical methods. [Thesis]. Monash University; 2020. Available from: http://hdl.handle.net/10.26180/5f5b20c9dfeaa

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

23. Latouche, Camille. Étude théorique de complexes inorganiques et de clusters métalliques de taille nanométrique : interprétation de leurs structures et de leurs propriétés : Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties.

Degree: Docteur es, Chimie, 2013, Rennes 1

Les travaux décrits dans cette thèse ont porté sur l'application de méthodes de la chimie quantique à l'étude de différents types et familles de composés… (more)

Subjects/Keywords: Clusters métalliques stabilisés par des ligands chalcogénure; Propriétés optiques de complexes de l'or(I) et du platine (II); Stability; Structure; Clusters; Anion encapsulation; Aurophilicity; Phosphorescence; D10-d10 interaction; Dft; Td-dft; Mp2

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

APA (6th Edition):

Latouche, C. (2013). Étude théorique de complexes inorganiques et de clusters métalliques de taille nanométrique : interprétation de leurs structures et de leurs propriétés : Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties. (Doctoral Dissertation). Rennes 1. Retrieved from http://www.theses.fr/2013REN1S121

Chicago Manual of Style (16th Edition):

Latouche, Camille. “Étude théorique de complexes inorganiques et de clusters métalliques de taille nanométrique : interprétation de leurs structures et de leurs propriétés : Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties.” 2013. Doctoral Dissertation, Rennes 1. Accessed May 09, 2021. http://www.theses.fr/2013REN1S121.

MLA Handbook (7th Edition):

Latouche, Camille. “Étude théorique de complexes inorganiques et de clusters métalliques de taille nanométrique : interprétation de leurs structures et de leurs propriétés : Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties.” 2013. Web. 09 May 2021.

Vancouver:

Latouche C. Étude théorique de complexes inorganiques et de clusters métalliques de taille nanométrique : interprétation de leurs structures et de leurs propriétés : Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties. [Internet] [Doctoral dissertation]. Rennes 1; 2013. [cited 2021 May 09]. Available from: http://www.theses.fr/2013REN1S121.

Council of Science Editors:

Latouche C. Étude théorique de complexes inorganiques et de clusters métalliques de taille nanométrique : interprétation de leurs structures et de leurs propriétés : Theoretical investigations of inorganic complexes and metallic clusters of nanometric size : rationalization of their structures and properties. [Doctoral Dissertation]. Rennes 1; 2013. Available from: http://www.theses.fr/2013REN1S121


Delft University of Technology

24. Fratiloiu, S. Opto-electronic properties of charged conjugated molecules.

Degree: 2007, Delft University of Technology

 The aim of this thesis is to provide fundamental insight into the nature and opto-electronic properties of charge carriers on conjugated oligomers and polymers. Electronic… (more)

Subjects/Keywords: conjugated oligomers; conjugated polymers; polaron; absorption spectroscopy; dft; tddft; indo/s-cis; mp2; charge distribution

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APA (6th Edition):

Fratiloiu, S. (2007). Opto-electronic properties of charged conjugated molecules. (Doctoral Dissertation). Delft University of Technology. Retrieved from http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05

Chicago Manual of Style (16th Edition):

Fratiloiu, S. “Opto-electronic properties of charged conjugated molecules.” 2007. Doctoral Dissertation, Delft University of Technology. Accessed May 09, 2021. http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05.

MLA Handbook (7th Edition):

Fratiloiu, S. “Opto-electronic properties of charged conjugated molecules.” 2007. Web. 09 May 2021.

Vancouver:

Fratiloiu S. Opto-electronic properties of charged conjugated molecules. [Internet] [Doctoral dissertation]. Delft University of Technology; 2007. [cited 2021 May 09]. Available from: http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05.

Council of Science Editors:

Fratiloiu S. Opto-electronic properties of charged conjugated molecules. [Doctoral Dissertation]. Delft University of Technology; 2007. Available from: http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; urn:NBN:nl:ui:24-uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05 ; http://resolver.tudelft.nl/uuid:87e3d9aa-e7a2-43d2-bb94-9fc36fcf4c05


University of Akron

25. Gonzalez, Ines M. THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS.

Degree: PhD, Chemistry, 2006, University of Akron

 Moller-Plesset second order perturbation theory (MP2) has proven to be one of the most cost-effective methodologies for calculating the intermolecular potentials of clusters of aromatic… (more)

Subjects/Keywords: Chemistry, Physical; benzene dimer; MP2 calculations; ab initio molecular dynamics; counterpoise method; Basis set superposition error

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

APA (6th Edition):

Gonzalez, I. M. (2006). THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS. (Doctoral Dissertation). University of Akron. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307

Chicago Manual of Style (16th Edition):

Gonzalez, Ines M. “THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS.” 2006. Doctoral Dissertation, University of Akron. Accessed May 09, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307.

MLA Handbook (7th Edition):

Gonzalez, Ines M. “THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS.” 2006. Web. 09 May 2021.

Vancouver:

Gonzalez IM. THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS. [Internet] [Doctoral dissertation]. University of Akron; 2006. [cited 2021 May 09]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307.

Council of Science Editors:

Gonzalez IM. THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS. [Doctoral Dissertation]. University of Akron; 2006. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307


Kent State University

26. Gurusinghe, Ranil Malaka. Methyl Internal Rotation Probed by Rotational Spectroscopy.

Degree: PhD, College of Arts and Sciences / Department of Chemistry, 2016, Kent State University

 High-resolution Fourier-transform rotational spectroscopy, combined with supersonic molecular beams, is an invaluable tool for studies of large amplitude motions in molecular systems, especially internal rotation… (more)

Subjects/Keywords: Physical Chemistry; Chemistry; Rotational spectroscopy; microwave spectroscopy; methyl internal rotation; nitrogen nuclear quadrupole coupling; molecular structure fitting; argon van der Waals complex; methylindole; 2-phenylethyl methyl ether; guaiacol; methylstyrene; XIAM; MP2; wB97xd

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APA (6th Edition):

Gurusinghe, R. M. (2016). Methyl Internal Rotation Probed by Rotational Spectroscopy. (Doctoral Dissertation). Kent State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414

Chicago Manual of Style (16th Edition):

Gurusinghe, Ranil Malaka. “Methyl Internal Rotation Probed by Rotational Spectroscopy.” 2016. Doctoral Dissertation, Kent State University. Accessed May 09, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414.

MLA Handbook (7th Edition):

Gurusinghe, Ranil Malaka. “Methyl Internal Rotation Probed by Rotational Spectroscopy.” 2016. Web. 09 May 2021.

Vancouver:

Gurusinghe RM. Methyl Internal Rotation Probed by Rotational Spectroscopy. [Internet] [Doctoral dissertation]. Kent State University; 2016. [cited 2021 May 09]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414.

Council of Science Editors:

Gurusinghe RM. Methyl Internal Rotation Probed by Rotational Spectroscopy. [Doctoral Dissertation]. Kent State University; 2016. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=kent1476282624055414

27. Schäfer, Tobias. Low-scaling algorithms for many-body exchange-like diagrams.

Degree: 2018, University of Vienna

 Mit dieser Arbeit wird bewiesen, dass die Entwicklung von niedrig skalierenden Algo- rithmen zur Berechnung von austauschartigen Vielteilchen-Termen sowohl möglich als auch praktisch ist. Die… (more)

Subjects/Keywords: 33.10 Theoretische Physik: Allgemeines; 33.61 Festkörperphysik; 33.60 Kondensierte Materie: Allgemeines; 33.62 Mechanische Eigenschaften, akustische Eigenschaften, thermische Eigenschaften; Moller-Plesset / MP2 / Quanten Vielteilchentheorie / RPA / Computergestützte Materialphysik; Moller-Plesset / MP2 / exchange / Quantum many-body / RPA / computational materials physics

…8.1.1 Canonical formulation . . . . . . . . . . . . . . . . . . 8.1.2 MP2 for 3D periodic… …systems in the thermodynamic limit 8.1.3 Periodic MP2 in the PAW and the long-wavelength limit… …8.1.4 Van der Waals interactions in HF and MP2 . . . . . . . 8.1.5 Laplace transformed… …RPA with exchange: second-order screened exchange . . . . . . Illustrative MP2 and RPA… …99 101 10 Deterministic algorithms 10.1 Quartic scaling MP2 for periodic systems… 

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APA (6th Edition):

Schäfer, T. (2018). Low-scaling algorithms for many-body exchange-like diagrams. (Thesis). University of Vienna. Retrieved from http://othes.univie.ac.at/55347/

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):

Schäfer, Tobias. “Low-scaling algorithms for many-body exchange-like diagrams.” 2018. Thesis, University of Vienna. Accessed May 09, 2021. http://othes.univie.ac.at/55347/.

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

MLA Handbook (7th Edition):

Schäfer, Tobias. “Low-scaling algorithms for many-body exchange-like diagrams.” 2018. Web. 09 May 2021.

Vancouver:

Schäfer T. Low-scaling algorithms for many-body exchange-like diagrams. [Internet] [Thesis]. University of Vienna; 2018. [cited 2021 May 09]. Available from: http://othes.univie.ac.at/55347/.

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

Council of Science Editors:

Schäfer T. Low-scaling algorithms for many-body exchange-like diagrams. [Thesis]. University of Vienna; 2018. Available from: http://othes.univie.ac.at/55347/

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


Universiteit Utrecht

28. Samson, Claire Catherine Michèle. Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques.

Degree: 2004, Universiteit Utrecht

 The accurate description of short-range electron correlation represents a fundamental challenge for quantum chemical calculations. The hindrance that one has to face originates from an… (more)

Subjects/Keywords: Scheikunde; quantum chemistry; electron correlation; coupled-cluster theory; MP2; basis-set convergence; extrapolation techniques; explicitly correlated wave functions; R12 methods; damped correlation factor

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APA (6th Edition):

Samson, C. C. M. (2004). Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques. (Doctoral Dissertation). Universiteit Utrecht. Retrieved from http://dspace.library.uu.nl:8080/handle/1874/1145

Chicago Manual of Style (16th Edition):

Samson, Claire Catherine Michèle. “Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques.” 2004. Doctoral Dissertation, Universiteit Utrecht. Accessed May 09, 2021. http://dspace.library.uu.nl:8080/handle/1874/1145.

MLA Handbook (7th Edition):

Samson, Claire Catherine Michèle. “Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques.” 2004. Web. 09 May 2021.

Vancouver:

Samson CCM. Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques. [Internet] [Doctoral dissertation]. Universiteit Utrecht; 2004. [cited 2021 May 09]. Available from: http://dspace.library.uu.nl:8080/handle/1874/1145.

Council of Science Editors:

Samson CCM. Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques. [Doctoral Dissertation]. Universiteit Utrecht; 2004. Available from: http://dspace.library.uu.nl:8080/handle/1874/1145

29. Φλωροσκούφη, Παρασκευή. Μοριακή γενετική μελέτη των κληρονομικών κινητικών και αισθητικών πολυνευροπαθειών (νόσος των Charcot-Marie-Tooth) τύπου 1A, HNPP, X και B.

Degree: 2010, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ)

 Η νόσος των Charcot-Marie-Tooth ή κληρονομική κινητική και αισθητική πολυνευροπάθεια (HMSN) χαρακτηρίζεται από μεγάλη κλινική και γενετική ετερογένεια. Κλινικά οι ασθενείς παρουσιάζουν ατροφία των περιφερικών… (more)

Subjects/Keywords: Κληρονομικές πολυνευροπάθειες; Κοννεξίνη 32; Μηδενική μυελινική πρωτεΐνη; Πρωτεΐνη PMP 22; Νόσος Charcot-Marie-Tooth; Απομυελινωτική μορφή; CMT 1; HMSN; Cx32; MP2; HNPP; CMT1A; Po; CMT disease

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APA (6th Edition):

Φλωροσκούφη, . . (2010). Μοριακή γενετική μελέτη των κληρονομικών κινητικών και αισθητικών πολυνευροπαθειών (νόσος των Charcot-Marie-Tooth) τύπου 1A, HNPP, X και B. (Thesis). National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Retrieved from http://hdl.handle.net/10442/hedi/25283

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):

Φλωροσκούφη, Παρασκευή. “Μοριακή γενετική μελέτη των κληρονομικών κινητικών και αισθητικών πολυνευροπαθειών (νόσος των Charcot-Marie-Tooth) τύπου 1A, HNPP, X και B.” 2010. Thesis, National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ). Accessed May 09, 2021. http://hdl.handle.net/10442/hedi/25283.

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

MLA Handbook (7th Edition):

Φλωροσκούφη, Παρασκευή. “Μοριακή γενετική μελέτη των κληρονομικών κινητικών και αισθητικών πολυνευροπαθειών (νόσος των Charcot-Marie-Tooth) τύπου 1A, HNPP, X και B.” 2010. Web. 09 May 2021.

Vancouver:

Φλωροσκούφη . Μοριακή γενετική μελέτη των κληρονομικών κινητικών και αισθητικών πολυνευροπαθειών (νόσος των Charcot-Marie-Tooth) τύπου 1A, HNPP, X και B. [Internet] [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2010. [cited 2021 May 09]. Available from: http://hdl.handle.net/10442/hedi/25283.

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

Council of Science Editors:

Φλωροσκούφη . Μοριακή γενετική μελέτη των κληρονομικών κινητικών και αισθητικών πολυνευροπαθειών (νόσος των Charcot-Marie-Tooth) τύπου 1A, HNPP, X και B. [Thesis]. National and Kapodistrian University of Athens; Εθνικό και Καποδιστριακό Πανεπιστήμιο Αθηνών (ΕΚΠΑ); 2010. Available from: http://hdl.handle.net/10442/hedi/25283

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


University of Florida

30. He, Xiao. Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies.

Degree: PhD, Chemistry, 2010, University of Florida

 LINEAR-SCALING METHODOLOGY IN LARGE-SCALE AB INITO ELECTRONIC STRUCTURE CALCULATIONS AND APPLICATIONS IN BIOLOGICAL STUDIES By Xiao He May 2010 Chair: Kenneth M. Merz, Jr. Major:… (more)

Subjects/Keywords: Atoms; Chemical equilibrium; Chemicals; Electrons; Energy; Molecules; Physical chemistry; Physics; Proteins; Solvation; adma, afqmmm, cbs, cc, dft, divcon, fmo, hf, lmo, mfcc, mp2, pcm, rmsd, sad, scf

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

APA (6th Edition):

He, X. (2010). Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies. (Doctoral Dissertation). University of Florida. Retrieved from https://ufdc.ufl.edu/UFE0041386

Chicago Manual of Style (16th Edition):

He, Xiao. “Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies.” 2010. Doctoral Dissertation, University of Florida. Accessed May 09, 2021. https://ufdc.ufl.edu/UFE0041386.

MLA Handbook (7th Edition):

He, Xiao. “Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies.” 2010. Web. 09 May 2021.

Vancouver:

He X. Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies. [Internet] [Doctoral dissertation]. University of Florida; 2010. [cited 2021 May 09]. Available from: https://ufdc.ufl.edu/UFE0041386.

Council of Science Editors:

He X. Linear-Scaling Methodology in Large-Scale Ab Initio Electronic Structure Calculations and Applications in Biological Studies. [Doctoral Dissertation]. University of Florida; 2010. Available from: https://ufdc.ufl.edu/UFE0041386

[1] [2]

.