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Rozprawy doktorskie na temat „Open Shell Molecular Systems”

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Data publikacji: 7 września 2023

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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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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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11

Goletz, Christoph-Marian. "Semiclassical hybrid dynamics for open quantum systems." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-70342.

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In this work the semiclassical hybrid dynamics is extended in order to be capable of treating open quantum systems considering finite baths. The corresponding phenomena, i.e. decoherence and dissipation, are investigated for various scenarios.
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12

Anacker, Tony [Verfasser], Joachim [Akademischer Betreuer] Friedrich, Joachim [Gutachter] Friedrich, and Werner A. [Gutachter] Goedel. "Incremental Scheme for Open-Shell Systems / Tony Anacker ; Gutachter: Joachim Friedrich, Werner A. Goedel ; Betreuer: Joachim Friedrich." Chemnitz : Universitätsbibliothek Chemnitz, 2016. http://d-nb.info/1213814715/34.

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13

Agarwal, Animesh [Verfasser]. "Path Integral Techniques in Molecular Dynamics Simulations of Open Boundary Systems / Animesh Agarwal." Berlin : Freie Universität Berlin, 2016. http://d-nb.info/1114735221/34.

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14

Dutta, A. K. "Geometrical derivatives of energy surfaces and spectroscopic properties of open shell molecules and molecular excited scates : a coupled cluster investigation." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2014. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/1961.

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15

Cardamone, David Michael. "Dephasing and Decoherence in Open Quantum Systems: A Dyson's Equation Approach." Diss., Tucson, Arizona : University of Arizona, 2005. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1271%5F1%5Fm.pdf&type=application/pdf.

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16

Andrejić, Milica. "Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular Catalysis." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2015. http://hdl.handle.net/11858/00-1735-0000-0022-6011-C.

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17

Yuen-Zhou, Joel. "A Quantum Information Approach to Ultrafast Spectroscopy." Thesis, Harvard University, 2012. http://dissertations.umi.com/gsas.harvard:10317.

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In the first part of the dissertation, we develop a theoretical approach to analyze nonlinear spectroscopy experiments based on the formalism of quantum state (QST) and process tomography (QPT). In it, a quantum system is regarded as a black box which can be systematically tested in its performance, very much like an electric circuit is tested by sending a series of inputs and measuring the corresponding outputs, but in the quantum sense. We show how to collect a series of pump-probe or photon-echo experiments, and by varying polarizations and frequency components of the perturbations, reconst
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18

Chang, Yuan-Pin. "Novel probes of angular momentum polarization." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:d3880edf-436a-415e-8a74-6b1c0fd26e65.

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New dynamical applications of quantum beat spectroscopy (QBS) to molecular dynamics are employed to probe the angular momentum polarization effects in photodissociation and molecular collisions. The magnitude and the dynamical behaviour of angular momentum alignment and orientation, two types of polarization, can be measured via QBS technique on a shot-by-shot basis. The first part of this thesis describes the experimental studies of collisional angular momentum depolarization for the electronically excited state radicals in the presence of the collider partners. Depolarization accompanies bot
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19

Schlesinger, Martin. "Quantum Dissipative Dynamics and Decoherence of Dimers on Helium Droplets." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2012. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-82729.

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In this thesis, quantum dynamical simulations are performed in order to describe the vibrational motion of diatomic molecules in a highly quantum environment, so-called helium droplets. We aim to reproduce and explain experimental findings which were obtained from dimers on helium droplets. Nanometer-sized helium droplets contain several thousands of 4-He atoms. They serve as a host for embedded atoms or molecules and provide an ultracold “refrigerator” for them. Spectroscopy of molecules in or on these droplets reveals information on both the molecule and the helium environment. The droplets
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20

Schirrmeister, Dirk. "Zur Theorie photoinduzierter Dynamik offener Molekularsysteme: Kontrolle von Dissipation durch ultrakurze Laser-Pulse." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 1998. http://dx.doi.org/10.18452/14380.

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Zusammenfassung in PostScript In dieser Arbeit wird die photoinduzierte Dynamik offener Molekularsysteme unter dem Einfluß intensiver und ultrakurzer Laserpulse untersucht. Die Anregung eines Moleküls durch einen optischen ultrakurzen Laserpuls führt zu Übergängen zwischen verschiedenen elektronischen Zuständen. Dieser Anregungsprozeß wird begleitet von dissipativen Vorgängen wie Energie-- und Phasenrelaxation. Die Beschreibung dieser photoinduzierten Dynamik erfolgt mit Hilfe der Methode der Dichtematrixtheorie. Dabei zeigt die Ableitung der Quanten--Master--Gleichung im Rahmen des Pro
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21

Carpenter, John Earl. "Extension of Lewis structure concepts to open-shell and excited-state molecular species." 1987. http://catalog.hathitrust.org/api/volumes/oclc/17254439.html.

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22

Yu, Xue. "Energy Transfer at the Molecular Scale: Open Quantum Systems Methodologies." Thesis, 2013. http://hdl.handle.net/1807/43760.

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Understanding energy transfer at the molecular scale is both essential for the design of novel molecular level devices and vital for uncovering the fundamental properties of non-equilibrium open quantum systems. In this thesis, we first establish the connection between molecular scale devices -- molecular electronics and phononics -- and open quantum system models. We then develop theoretical tools to study various properties of these models. We extend the standard master equation method to calculate the steady state thermal current and conductance coefficients. We then study the scaling laws
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23

Olšina, Jan. "Teorie relaxace a přenosu energie v otevřených kvantových systémech." Doctoral thesis, 2014. http://www.nusl.cz/ntk/nusl-326202.

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The work summarizes basic theory of relaxation, energy transfer and decoher- ence in photosynthetic molecular aggregates described as open quantum systems and basic theory of third order coherent non-linear spectroscopy. The work presents two methods for calculation of photo-induced dynamics of molecular aggregates. The methods relax certain approximations of the theories commonly used to model the relaxation and energy transfer in the molecular systems on the sub-picosecond time scale. The first theory derived in the formalism of para- metric projection operators accounts for correlations in
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24

Schlesinger, Martin. "Quantum Dissipative Dynamics and Decoherence of Dimers on Helium Droplets." Doctoral thesis, 2011. https://tud.qucosa.de/id/qucosa%3A25884.

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In this thesis, quantum dynamical simulations are performed in order to describe the vibrational motion of diatomic molecules in a highly quantum environment, so-called helium droplets. We aim to reproduce and explain experimental findings which were obtained from dimers on helium droplets. Nanometer-sized helium droplets contain several thousands of 4-He atoms. They serve as a host for embedded atoms or molecules and provide an ultracold “refrigerator” for them. Spectroscopy of molecules in or on these droplets reveals information on both the molecule and the helium environment. The droplets
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25

Segnorile, Héctor Hugo. "Estudio de la evolución de las coherencias y procesos irreversibles en un sistema observado bajo bajo la influencia de la red, utilizando técnicas de RMN de protones en cristales líquidos nemáticos /." Doctoral thesis, 2010. http://hdl.handle.net/11086/143.

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Tesis (Doctor en Física)--Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física, 2010.<br>En este trabajo se estudia, bajo un tratamiento cuántico completo, la dinámica de la interacción entre un sistema observado con otro no-observado (y no-controlado), con un enfoque de sistema cuántico abierto. El aporte original consiste en mantener esta visión en toda la escala temporal del operador de evolución. Esto brinda una clara distinción y comprensión de los procesos de dinámica Liouvilliana aislada, decoherencia cuántica adiabática, decoherencia cuántica y relajación. Esto
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