Relevant bibliographies by topics / Open Shell Molecular Systems

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  1. Dissertations / Theses

Academic literature on the topic 'Open Shell Molecular Systems'

Author: Grafiati
Published: 7 September 2023

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Dissertations / Theses on the topic "Open Shell Molecular Systems"

1

BRUNO, GIOVANNA. "QUANTUM OBSERVABLES OF OPEN-SHELL SYSTEMS. A THEORETICAL STUDY." Doctoral thesis, Università degli Studi di Milano, 2022. http://hdl.handle.net/2434/936434.

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This PhD thesis reports original research results concerning the development of theoretical models and computational protocols for the quantification and analysis of two of the most important quantum observables of open-shell systems: the electron spin density and the phosphorescence energy gap. In the first part, a comprehensive theory of the electron spin density topology is proposed for the first time [1]. Several new notions (spin density critical points, molecular spin graphs, spin density basins, spin maxima and spin minima joining paths etc.) and descriptors (local and integral spin po
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2

Repiscak, Peter. "Computational chemistry for complex systems : open-shell molecules to conjugated organic materials." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3348.

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This thesis focuses on two different, but equally challenging, areas of computational chemistry: transition metal organic molecule interactions and parameterisation of organic conjugated polymers for molecular dynamics simulations. The metal-binding properties are important for understanding of biomolecular action of type 2 diabetes drug and development of novel protocols for redox calculations of copper systems. In this area the challenge is mainly related to the complex electronic structure of the open-shell transition metals. The main challenges for the parameterisation of conjugated polyme
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3

Anacker, Tony. "Incremental Scheme for Open-Shell Systems." Doctoral thesis, Universitätsbibliothek Chemnitz, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-197726.

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In this thesis, the implementation of the incremental scheme for open-shell systems with unrestricted Hartree-Fock reference wave functions is described. The implemented scheme is tested within robustness and performance with respect to the accuracy in the energy and the computation times. New approaches are discussed to implement a fully automated incremental scheme in combination with the domain-specific basis set approximation. The alpha Domain Partitioning and Template Equalization are presented to handle unrestricted wave functions for the local correlation treatment. Both orbital scheme
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4

Economides, George. "Investigations of open-shell open-shell Van der Waals complexes." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:e27330e0-2eaa-4181-af30-70e8b7a3a692.

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The question posed in this work is how one would model and predict the rotational spectrum of open-shell open-shell van der Waals complexes. There are two secondary questions that arise: the nature of radical-radical interactions in such systems and the modelling of the large amplitude motion of the constituent molecules. Four different systems were studied in this work, each providing part of the answer to the main question. Starting with the large amplitude motion, there are two theoretical approaches that may be adopted: to either model the whole complex as a semi-rigid molecule, or to perf
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5

Dennis, Christopher Roger. "High resolution spectroscopy of open shell clusters." Thesis, University of Oxford, 1997. http://ora.ox.ac.uk/objects/uuid:43ac8ad5-724a-4a23-a03f-3eb78e6f4e72.

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The microwave spectrum of the open-shell van der Waals complex NO-HF has been recorded in the region 6-20GHz using a pulsed nozzle Fourier transform microwave spectrometer. This is the first observation of the microwave spectrum of a open-shell van der Waals complex between two molecules. The spectrum exhibits a rich hyperfine structure with the observation of intermolecular hyperfine interactions in an isolated system providing a sensitive probe of electron transfer in the complex. The spectrum consists of four fine structure transitions 5/2(e)-3/2(e), 3/2(e)-1/2(e), 5/2(f)-3/2(f), 3/2(f)-1/2
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6

Murphy, Paul. "Development and applications of quantum chemistry to open shell systems." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3355.

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This thesis investigates the applicability of a range of computational techniques across a range of open shell chemical systems from the geometrically simple but electronically complex to the geometrically complex but electronically simple. Initially an investigation into a range of geometrically simple but electronically complicated systems is presented. The Monte Carlo Configuration Interaction method (MCCI) is applied to challenging transition metals dimers such as ScNi in order to establish the ground state potential energy surface, from equilibrium bond lengths through to dissociation usi
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7

Achrainer, Florian. "The role of open-shell intermediates in biological and pharmaceutical systems." Diss., Ludwig-Maximilians-Universität München, 2015. http://nbn-resolving.de/urn:nbn:de:bvb:19-183081.

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8

Chakravarty, Charusita. "Open shell van der Waals complexes : spectra and dynamics of Ar-OH." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358606.

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9

Achrainer, Florian Verfasser], and Hendrik [Akademischer Betreuer] [Zipse. "The role of open-shell intermediates in biological and pharmaceutical systems / Florian Achrainer. Betreuer: Hendrik Zipse." München : Universitätsbibliothek der Ludwig-Maximilians-Universität, 2015. http://d-nb.info/107237661X/34.

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10

Kemp, Christopher McGowan. "The cellular ligand field stabilisation energy : a new term for modelling open-shell transition metals within molecular mechanics." Thesis, University of Bath, 1993. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.332779.

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