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You searched for subject:(Basis Set Extrapolation). Showing records 1 – 11 of 11 total matches.

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East Tennessee State University

1. 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


University of Georgia

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

Degree: 2014, 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; vibrational perturbation theory; basis set extrapolation; focal point analysis; computational thermochemistry

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APA (6th Edition):

Simmonett, A. C. (2014). High accuracy ab initio quantum chemistry in combustion studies. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/24757

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):

Simmonett, Andrew Craig. “High accuracy ab initio quantum chemistry in combustion studies.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/24757.

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

MLA Handbook (7th Edition):

Simmonett, Andrew Craig. “High accuracy ab initio quantum chemistry in combustion studies.” 2014. Web. 09 May 2021.

Vancouver:

Simmonett AC. High accuracy ab initio quantum chemistry in combustion studies. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/24757.

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

Council of Science Editors:

Simmonett AC. High accuracy ab initio quantum chemistry in combustion studies. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/24757

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


University of Georgia

3. Wheeler, Steven Edge. Accurate thermochemistry of key soot formation intermediates.

Degree: 2014, University of Georgia

 Precise enthalpies of formation of key soot formation intermediates C3H3, C4H3, and C4H5 have been determined through systematic extrapolations of ab initio energies within the… (more)

Subjects/Keywords: soot formation; combustion; computational chemistry; perturbation theory; ZAPT; spin contamination; thermochemistry; basis set extrapolation

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APA (6th Edition):

Wheeler, S. E. (2014). Accurate thermochemistry of key soot formation intermediates. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/23276

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):

Wheeler, Steven Edge. “Accurate thermochemistry of key soot formation intermediates.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/23276.

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

MLA Handbook (7th Edition):

Wheeler, Steven Edge. “Accurate thermochemistry of key soot formation intermediates.” 2014. Web. 09 May 2021.

Vancouver:

Wheeler SE. Accurate thermochemistry of key soot formation intermediates. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/23276.

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

Council of Science Editors:

Wheeler SE. Accurate thermochemistry of key soot formation intermediates. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/23276

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


University of Georgia

4. Schuurman, Michael Stewart. The pursuit of subchemical accuracy in quantum chemistry via basis set extrapolation techniques.

Degree: 2014, University of Georgia

 Techniques that employ the extrapolation of atomic basis sets, in concert with sophisticated ab initio treatments of electron correlation, ar e now capable of generating… (more)

Subjects/Keywords: basis set; extrapolation; thermochemistry; focal point analysis; HNCO; NCO; ab initio; BH5; BH3; vibrational perturbation theory; quartic force field; computational spectroscopy

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APA (6th Edition):

Schuurman, M. S. (2014). The pursuit of subchemical accuracy in quantum chemistry via basis set extrapolation techniques. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/22227

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):

Schuurman, Michael Stewart. “The pursuit of subchemical accuracy in quantum chemistry via basis set extrapolation techniques.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/22227.

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

MLA Handbook (7th Edition):

Schuurman, Michael Stewart. “The pursuit of subchemical accuracy in quantum chemistry via basis set extrapolation techniques.” 2014. Web. 09 May 2021.

Vancouver:

Schuurman MS. The pursuit of subchemical accuracy in quantum chemistry via basis set extrapolation techniques. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/22227.

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

Council of Science Editors:

Schuurman MS. The pursuit of subchemical accuracy in quantum chemistry via basis set extrapolation techniques. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/22227

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


University of Georgia

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

Degree: 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; multireference coupled cluster theory; Møller-Plesset theory; basis set extrapolation; focal point analysis

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APA (6th Edition):

Magers, D. B. (2014). Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/30534

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):

Magers, David Brandon. “Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/30534.

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

MLA Handbook (7th Edition):

Magers, David Brandon. “Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory.” 2014. Web. 09 May 2021.

Vancouver:

Magers DB. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/30534.

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

Council of Science Editors:

Magers DB. Overcoming three theoretical challenges in high accuracy ab initio electronic structure theory. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/30534

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


University of Georgia

6. Wilke, Jeremiah James. Subchemical accuracy in combustion thermochemistry via ab initio methods.

Degree: 2014, University of Georgia

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

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

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APA (6th Edition):

Wilke, J. J. (2014). Subchemical accuracy in combustion thermochemistry via ab initio methods. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/27346

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):

Wilke, Jeremiah James. “Subchemical accuracy in combustion thermochemistry via ab initio methods.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/27346.

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

MLA Handbook (7th Edition):

Wilke, Jeremiah James. “Subchemical accuracy in combustion thermochemistry via ab initio methods.” 2014. Web. 09 May 2021.

Vancouver:

Wilke JJ. Subchemical accuracy in combustion thermochemistry via ab initio methods. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/27346.

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

Council of Science Editors:

Wilke JJ. Subchemical accuracy in combustion thermochemistry via ab initio methods. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/27346

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


University of Georgia

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

Degree: 2014, 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. (2014). High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/27211

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):

Lu, Tongxiang. “High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/27211.

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

MLA Handbook (7th Edition):

Lu, Tongxiang. “High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules.” 2014. Web. 09 May 2021.

Vancouver:

Lu T. High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/27211.

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

Council of Science Editors:

Lu T. High accuracy ab initio quantum chemistry on P, Si, and C-containing molecules. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/27211

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


University of Georgia

8. Barua, Shiblee Ratan. High-level ab initio quantum chemical studies of the competition between cumulenes, carbenes, and carbones.

Degree: 2014, University of Georgia

 High-accuracy computations involving coupled-cluster methods in concert with series of correlation-consistent basis sets are utilized to explore the geometric structures, relative energetics, and vibrational spectra… (more)

Subjects/Keywords: Cumulene; Carbene; Carbone; Coupled-cluster theory; Correlation-consistent basis sets; Basis-set extrapolation; Focal point analysis; Angle-deformation isomer; Vibrational perturbation theory; Isotopic shifts; Intrinsic reaction path; Quantum tunneling; Quasilinear; Homodesmotic equations; Carbon nanotube; Saturated polymer; Double helix; Irrational periodicity.

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APA (6th Edition):

Barua, S. R. (2014). High-level ab initio quantum chemical studies of the competition between cumulenes, carbenes, and carbones. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/30293

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):

Barua, Shiblee Ratan. “High-level ab initio quantum chemical studies of the competition between cumulenes, carbenes, and carbones.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/30293.

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

MLA Handbook (7th Edition):

Barua, Shiblee Ratan. “High-level ab initio quantum chemical studies of the competition between cumulenes, carbenes, and carbones.” 2014. Web. 09 May 2021.

Vancouver:

Barua SR. High-level ab initio quantum chemical studies of the competition between cumulenes, carbenes, and carbones. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/30293.

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

Council of Science Editors:

Barua SR. High-level ab initio quantum chemical studies of the competition between cumulenes, carbenes, and carbones. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/30293

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


University of Georgia

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

Degree: 2014, University of Georgia

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

Subjects/Keywords: computational chemistry; basis set extrapolation; focal point analysis; physical organic chemistry; SN2 reaction; electrostatic interactions; π-conjugative effect; combustion chemistry; radical-radical interactions; multireference coupled cluster theory (Mk-MRCC); quantum tunneling effect; hydroxycarbenes

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APA (6th Edition):

Wu, C. (2014). Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry. (Thesis). University of Georgia. Retrieved from http://hdl.handle.net/10724/30810

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):

Wu, Chia-Hua. “Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry.” 2014. Thesis, University of Georgia. Accessed May 09, 2021. http://hdl.handle.net/10724/30810.

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

MLA Handbook (7th Edition):

Wu, Chia-Hua. “Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry.” 2014. Web. 09 May 2021.

Vancouver:

Wu C. Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry. [Internet] [Thesis]. University of Georgia; 2014. [cited 2021 May 09]. Available from: http://hdl.handle.net/10724/30810.

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

Council of Science Editors:

Wu C. Exploring chemical reaction mechanisms via high accuracy ab initio quantum chemistry. [Thesis]. University of Georgia; 2014. Available from: http://hdl.handle.net/10724/30810

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


Universiteit Utrecht

10. 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

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

Degree: 2004, University 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: 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 · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Samson, C. C. M. (2004). Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques. (Doctoral Dissertation). University Utrecht. Retrieved from https://dspace.library.uu.nl/handle/1874/1145 ; URN:NBN:NL:UI:10-1874-1145 ; 1874/1145 ; urn:isbn:90393375944 ; URN:NBN:NL:UI:10-1874-1145 ; https://dspace.library.uu.nl/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, University Utrecht. Accessed May 09, 2021. https://dspace.library.uu.nl/handle/1874/1145 ; URN:NBN:NL:UI:10-1874-1145 ; 1874/1145 ; urn:isbn:90393375944 ; URN:NBN:NL:UI:10-1874-1145 ; https://dspace.library.uu.nl/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]. University Utrecht; 2004. [cited 2021 May 09]. Available from: https://dspace.library.uu.nl/handle/1874/1145 ; URN:NBN:NL:UI:10-1874-1145 ; 1874/1145 ; urn:isbn:90393375944 ; URN:NBN:NL:UI:10-1874-1145 ; https://dspace.library.uu.nl/handle/1874/1145.

Council of Science Editors:

Samson CCM. Highly accurate treatment of dynamical electron correlation through R12 methods and extrapolation techniques. [Doctoral Dissertation]. University Utrecht; 2004. Available from: https://dspace.library.uu.nl/handle/1874/1145 ; URN:NBN:NL:UI:10-1874-1145 ; 1874/1145 ; urn:isbn:90393375944 ; URN:NBN:NL:UI:10-1874-1145 ; https://dspace.library.uu.nl/handle/1874/1145

.