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Dissertations / Theses on the topic 'Quantum molecule'

Author: Grafiati

Published: 10 March 2023

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1

Koch, Jens. "Quantum transport through single molecule devices." [S.l.] : [s.n.], 2006. http://www.diss.fu-berlin.de/2006/380/index.html.

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2

Hussain, A. "Time-dependent quantum dynamics of molecule predissociation." Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.604841.

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The work in this thesis uses wavepacket techniques on a discrete grid to solve the time-dependent Schroedinger equation numerically for a series of problems within the field of photodissociation dynamics. The systems studied focus on the phenomenon of 'predissociation', either electronically, via a non-adiabatic curve-crossing between (diabatically) bound and (diabatically) unbound Born-Oppenheimer potential energy surfaces (PESs), or vibrationally, in a system where there are several active vibrational modes, and the vibrational energy is enough to rupture one of the bonds provided enough can

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3

Simmons, Christie. "The Quantum Dynamics of H2 in a C60 Lattice." Oberlin College Honors Theses / OhioLINK, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=oberlin1125601106.

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4

Ye, Lin Holder Andrew J. "Application of quantum mechanical QSAR to dental molecule design." Diss., UMK access, 2007.

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Thesis (Ph. D.)--Dept. of Chemistry and School of Pharmacy. University of Missouri--Kansas City, 2007.<br>"A dissertation in chemistry and pharmaceutical science." Advisor: Andrew J. Holder. Typescript. Vita. Description based on contents viewed Apr. 15, 2008; title from "catalog record" of the print edition. Includes bibliographical references (leaves 89-93). Online version of the print edition.

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5

Halstead, David Michael. "Time dependent quantum methods applied to molecule-surface interactions." Thesis, University of Liverpool, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.303642.

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6

Krüger, Bastian Christopher. "From diatomic to polyatomic quantum-state-resolved molecule-surface scattering." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-0023-3F1E-7.

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7

Barry, John F. "Laser cooling and slowing of a diatomic molecule." Thesis, Yale University, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3578337.

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<p> Laser cooling and trapping are central to modern atomic physics. It has been roughly three decades since laser cooling techniques produced ultracold atoms, leading to rapid advances in a vast array of fields and a number of Nobel prizes. Prior to the work presented in this thesis, laser cooling had not yet been extended to molecules because of their complex internal structure. However, this complexity makes molecules potentially useful for a wide range of applications. The first direct laser cooling of a molecule and further results we present here provide a new route to ultracold temperat

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8

Lane, Lucas A. "Advancement of blinking suppressed quantum dots for enhanced single molecule imaging." Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/54023.

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This work reports the development and spectroscopic studies of blinking-suppressed compact quantum dots. It is shown that a linearly graded alloy shell can be grown on a small CdSe core via a precisely controlled layer-by-layer process, and that this graded shell leads to a dramatic suppression of QD blinking both in organic solvents and in water. A substantial portion (over 25%) of the resulting QDs essentially does not blink (more than 99% of the time in the bright or “on” state). Theoretical modeling studies indicate that this type of linearly graded and relatively thin shells can not onl

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9

Wolter, Anja U. B. "Longitudinal and transverse magnetization in low-dimensional molecule-based quantum magnets." [S.l.] : [s.n.], 2006. http://www.digibib.tu-bs.de/?docid=00000066.

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10

Elste, Florian [Verfasser]. "Quantum transport through single-molecule devices: spin and vibration / Florian Elste." Berlin : Freie Universität Berlin, 2008. http://d-nb.info/1023023474/34.

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11

Rezai, Mohammad [Verfasser]. "Quantum Information Processing with Photons from a Single Molecule / Mohammad Rezai." München : Verlag Dr. Hut, 2018. http://d-nb.info/1172582009/34.

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12

Niederhausen, Thomas. "Quantum dynamics in laser--assisted collisions, laser--molecule interactions, and particle--surface scattering." Diss., Manhattan, Kan. : Kansas State University, 2007. http://hdl.handle.net/2097/313.

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13

Gonzalez, Jose Ignacio. "Quantum Optoelectronics: Nanoscale Transport in a New Light." Diss., Available online, Georgia Institute of Technology, 2006, 2006. http://etd.gatech.edu/theses/available/etd-04062006-110542/.

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Thesis (Ph. D.)--Chemistry and Biochemistry, Georgia Institute of Technology, 2006.<br>Dr. C. P. Wong, Committee Member ; Dr. C. David Sherrill, Committee Member ; Dr. Thomas M. Orlando, Committee Member ; Dr. Mostafa A. El-Sayed, Committee Member ; Dr. Robert M. Dickson, Committee Chair.

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14

Caulfield, Jason M. "Magnetic quantum oscillations in organic metals based on the molecule bis(ethylenedithio)tetrathiafulvalene." Thesis, University of Oxford, 1994. http://ora.ox.ac.uk/objects/uuid:5fbf2599-96d8-4eac-b882-ac74213ac3a5.

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ET charge transfer salts (where ET is <en>bis(ethylenedithio)- tetrathiafulvalene) have relatively simple quasi two-dimensional Fermi surface topologies, making them ideal for the study of the relationship between bandstructure and properties such as superconductivity. Experimental studies of the Fermi surface areas and associated effective masses have been carried out using the Shubnikov-de Haas (SdH) and de Haas-van Alphen (dHvA) effects. By comparing the experimental results to theoretical bandstructure calculations the strength of many body interactions has been estimated. High pressure ma

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15

Brown, Frank Leon Halet 1972. "Interactions of light with matter-- applications to single molecule spectroscopy and quantum control." Thesis, Massachusetts Institute of Technology, 1998. http://hdl.handle.net/1721.1/47482.

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16

Cheng, Xiaolu. "Mixed Quantum/Semiclassical Theory for Small-Molecule Dynamics and Spectroscopy in Low-Temperature Solids." Thesis, University of Oregon, 2013. http://hdl.handle.net/1794/13001.

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A quantum/semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested and applied to simulate and interpret ultrafast optical signals. Linear wave-packet interferometry and time-resolved coherent anti-Stokes Raman scattering signals for a model of molecular iodine in a 2D krypton lattice are calculated and used to study the vibrational decoherence and energy dissipation of iodine molecules in condensed media. The total wave function of the whole model is approximately obtained

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17

Al-Khaykanee, Mohsin. "Quantum theory of electronic and thermal transport through nano-scale and single-molecule devices." Thesis, Lancaster University, 2018. http://eprints.lancs.ac.uk/90161/.

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This thesis presents a series of studies into the electronic, thermal and thermoelectric properties of molecular junctions containing single organic molecules. The exploration and understanding the electronic and phononic characteristics of molecules connected to metallic leads is a vital part of nanoscience if molecular electronics is to have a future. This thesis documents a study for various families of organic and organometallic molecules, studied using a combination of density functional theory (DFT), which is implemented in the SIESTA code, and the Green’s function formalism of transport

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18

Feng, Patrick Lulick. "Quantum magnetic phenomena in 0-D through 3-D MnIII₃-based single-molecule magnets." Diss., [La Jolla] : University of California, San Diego, 2010. http://wwwlib.umi.com/cr/ucsd/fullcit?p3389021.

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Thesis (Ph. D.)--University of California, San Diego, 2010.<br>Title from first page of PDF file (viewed February 12, 2010). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references.

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19

Sharkey, Keeper Layne. "Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/560835.

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Due to the fast increasing capabilities of modern computers it is now feasible to calculate spectra of small atom and molecules with the greater level of accuracy than high-resolution measurements. The mathematical algorithms developed and implemented on high performance supercomputers for the quantum mechanical calculations are directly derived from the first principles of quantum mechanics. The codes developed are primarily used to verify, refine, and predict the energies associated within a given system and given angular momentum state of interest. The Hamiltonian operator used to determine

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20

Ren, Hao. "First principles simulations of electron transport at the molecule-solid interface." Doctoral thesis, KTH, Teoretisk kemi (stängd 20110512), 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-12870.

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In this thesis I concentrate on the description of electron transport properties of microscopic objects, including molecular junctions and nano junctions, in particular, inelastic electron tunneling in surface-adsorbate systems are examined with more contemplations. Boosted by the rapid advance in experimental techniques at the microscopic scale, various electric experiments and measurements sprung up in the last decade. Electric devices, such as transistors, switches, wires, etc. are expected to be integrated into circuit and performing like traditional semiconductor integrated circuit (IC).

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21

Wen, Mary Mei. "New strategies for tagging quantum dots for dynamic cellular imaging." Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/52150.

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In recent years, semiconductor quantum dots (QDs) have arisen as a new class of fluorescent probes that possess unique optical and electronic properties well-suited for single-molecule imaging of dynamic live cell processes. Nonetheless, the large size of conventional QD-ligand constructs has precluded their widespread use in single-molecule studies, especially on cell interiors. A typical QD-ligand construct can range upwards of 35 nm in diameter, well exceeding the size threshold for cytosolic diffusion and posing steric hindrance to binding cell receptors. The objective of this research is

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22

Moreno, Pineda Eufemio. "New f-block and mixed d,f-block molecular nanomagnets." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/new-fblock-and-mixed-dfblock-molecular-nanomagnets(2f53085a-081b-4b27-a866-28f37f1fd633).html.

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Molecular Nanomagnets have been proposed as plausible candidates in a variety of futuristic applications. Thorough understanding of the magnetic properties of these systems is therefore necessary to develop devices that include such units. The aim of this thesis is to synthesise and structurally and magnetically characterise a range of systems that could be used as elementary units in three proposed applications such as: data storage devices, magnetic refrigerants and qubits for quantum computing. A series of mixed 3d/4f metal complexes were synthesised through solvothermal reactions and chara

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23

Jenkins, Robert David. "Higher order energy transfer : quantum electrodynamical calculations and graphical representation." Thesis, University of East Anglia, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.327601.

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24

Quddusi, Hajrah. "Role of internal degrees of freedom in the quantum tunneling of the magnetization in single-molecule magnets." Doctoral diss., University of Central Florida, 2012. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/5442.

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The prominent features of single molecule magnets (SMMs), such as the quantum tunneling of the magnetization (QTM), are conventionally understood through the giant spin approximation (GSA) which considers the molecule as a single rigid spin. This model often requires the inclusion of high order anisotropy terms in the Hamiltonian, a manifestation of admixing of low lying excited states that can be more naturally understood by employing a multi-spin (MS) description i.e. considering the individual spins and the interactions between ions within the molecule. However, solving the MS Hamiltonian f

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25

Sangtarash, Sara. "Theory of mid-gap quantum transport through single molecule : new approach to transport modeling of nanoelectronic devices." Thesis, Lancaster University, 2017. http://eprints.lancs.ac.uk/88312/.

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Molecules due to their very small sizes, possess discrete energy levels and electrons can transmit from one side of the molecule to the other with high probability if their energy coincides with molecular energy levels. In the weak coupling limit such on-resonance electron transport is described by the simple Lorentzian-shaped Breit-Wigner formula. On the other hand, electrons with energy different than the molecular energy levels have to tunnel through the energy gap between two molecular energy levels (off resonance transmission). Consequently the electron transmission probability is much sm

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26

Chapman, Craig Thomas 1980. "Vibrational wave packets: Molecular state reconstruction in the gas phase and mixed quantum/semiclassical descriptions of small-molecule dynamics in low-temperature solid media." Thesis, University of Oregon, 2010. http://hdl.handle.net/1794/10584.

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xiv, 195 p. : ill. (some col.) A print copy of this thesis is available through the UO Libraries. Search the library catalog for the location and call number.<br>We explore the reconstruction of B-state vibrational wave packets in I 2 from simulated two-color nonlinear wave packet interferometry data. As a simplification of earlier proposals, we make use of different vibrational energy ranges in the B-state--rather than different electronic potential surfaces--for the short-pulse preparation and propagation of both target and reference wave packets. Numerical results from noisy interferogra

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27

Kay, Mark. "A study of quantum and classical dynamical simulations of the Hâ†2 molecule incident on the W(100) surface." Thesis, University of Liverpool, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243104.

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28

Thiele, Stefan. "Read-out and coherent manipulation of an isolated nuclear spin using a single-molecule magnet spin-transistor." Phd thesis, Université de Grenoble, 2014. http://tel.archives-ouvertes.fr/tel-00984973.

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La réalisation d'un ordinateur quantique fonctionnel est l'un des objectifs tech- nologiques les plus ambitieux pour les scientifiques d'aujourd'hui. Sa brique de base est composée d'un système quantique à deux niveaux, appelé bit quantique (ou qubit). Parmi les différents concepts existants, les dispositifs à base de spin sont très attractifs car ils bénéficient de la progression constante des techniques de nanofabrication et permettent la lecture électrique de l'état du qubit. Dans ce contexte, les dispositifs à base de spins nucléaires offrent un temps de cohérence supérieur à celui des dis

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29

Flores, Gonzalez Jessica. "Isotopic Enrichments of lanthanide based single molecule magnets." Thesis, Rennes 1, 2019. http://www.theses.fr/2019REN1S064.

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Les matériaux moléculaires, et plus précisément ceux à base d’ions lanthanides, ont été largement étudiés pour leur utilisation dans différentes applications, dont le stockage de l’information ou l’ordinateur quantique. Cet intérêt s’explique du fait que des systèmes contenant des ions lanthanides donnent lieu à une large anisotropie et une bistabilité magnétiques d‘origine purement moléculaire. Durant les vingt-cinq dernières années, beaucoup d’articles ont été publiés dans lesquels les composés à base de ces ions montraient une relaxation lente de leur aimantation et une hystérèse magnétique

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30

Batchelor, Colin. "Molecular Rydberg dynamics." Thesis, University of Oxford, 2003. http://ora.ox.ac.uk/objects/uuid:46b5699b-1dcf-4860-8d76-09fc487a09d4.

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A simple theory relating the dynamics of electrons to the long-range properties of the molecular ionic core is developed for asymmetric top molecules in general and water in particular. It is combined with the molecular version of multichannel quantum defect theory developed by Fano and Jungen and applied to the resonance-enhanced multiphoton ionization spectra of Child and Glab (M. S. Child and W. G. Glab, J. Chem. Phys., 2001, 112, 3754-3765), the mass-analysed threshold ionization spectra of Dickinson et al. (H. Dickinson, S. R. Mackenzie and T. P. Softley, Phys. Chem. Chem. Phys., 2000, 2,

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31

Waltersson, Erik. "On the role of the electron-electron interaction in two-dimensional quantum dots and rings." Doctoral thesis, Stockholms universitet, Fysikum, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-38862.

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Many-Body Perturbation Theory is put to test as a method for reliable calculations of the electron-electron interaction in two-dimensional quantum dots. We show that second order correlation gives qualitative agreement with experiments on a level which was not found within the Hartree-Fock description. For weaker confinements, the second order correction is shown to be insufficient and higher order contributions must be taken into account. We demonstrate that all order Many-Body Perturbation Theory in the form of the Coupled Cluster Singles and Doubles method yields very reliable results for c

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32

Bull, James. "Application of Quantum Mechanics to Fundamental Interactions in Chemical Physics: Studies of Atom-Molecule and Ion-Molecule Interactions Under Single-Collision Conditions: Crossed Molecular Beams; Single-Crystal Mössbauer Spectroscopy: Microscopic Tensor Properties of ⁵⁷Fe Sites in Inorganic Ferrous High-Spin Compounds." Thesis, University of Canterbury. Department of Chemistry, 2010. http://hdl.handle.net/10092/4292.

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As part of this project and in preparation for future experimental studies of gas-phase ion-molecule reactions, extensive modification and characterization of the crossed molecular beam machine in the Department of Chemistry, University of Canterbury has been carried out. This instrument has been configured and some preliminary testing completed to enable the future study of gas-phase ion-molecule collisions of H⁺₃ and Y⁻ (Y = F, Cl, Br) with dipole-oriented CZ₃X (Z = H, F and X = F, Cl, Br). Theoretical calculations (ab initio and density functional theory) are reported on previously experime

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33

Sperl, Alexander Georg [Verfasser], and Joachim [Akademischer Betreuer] Ullrich. "XUV-IR pump-probe experiments: Exploring nuclear and electronic correlated quantum dynamics in the hydrogen molecule / Alexander Georg Sperl ; Betreuer: Joachim Ullrich." Heidelberg : Universitätsbibliothek Heidelberg, 2013. http://d-nb.info/1177148536/34.

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34

Camarasa, Gomez Maria [Verfasser], Ferdinand [Akademischer Betreuer] Evers, and Jaroslav [Akademischer Betreuer] Fabian. "Ab Initio Electronic Transport in Single-Molecule Junctions: Quantum Interference Effects and Spin-Orbit Torque / Maria Camarasa Gomez ; Ferdinand Evers, Jaroslav Fabian." Regensburg : Universitätsbibliothek Regensburg, 2021. http://d-nb.info/1240901798/34.

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35

Schinabeck, Christian [Verfasser], Michael [Akademischer Betreuer] Thoss, Michael [Gutachter] Thoss, and Florian [Gutachter] Marquardt. "Hierarchical quantum master equation approaches to nonequilibrium charge transport through single-molecule junctions / Christian Schinabeck ; Gutachter: Michael Thoss, Florian Marquardt ; Betreuer: Michael Thoss." Erlangen : Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), 2019. http://d-nb.info/1186380705/34.

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36

Barhoumi, Rabei. "Positioning and addressing single molecule magnets with an STM tip." Thesis, Strasbourg, 2019. https://publication-theses.unistra.fr/restreint/theses_doctorat/2019/BARHOUMI_Rabei_2019_ED182.pdf.

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Les aimants moléculaires de type TbPc2 avec leur anisotropie magnétique élevée associée à des temps de relaxation longs de l’aimantation sont de bons candidats pour le codage et l’enregistrement de l’information. Leur robustesse et leur propension à s’arranger en réseaux se prêtent bien à une étude de leur structure électronique et magnétique par STM/STS à très basse température (4.5 K). Dans ce travail de thèse, il a été possible de mettre en évidence un écrantage Kondo des électrons π et 4f de la molécule de TbPc2 par les électrons du substrat métallique. Les propriétés magnétiques de la mol

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37

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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38

Svensson, Pamela H. W. "Everything you wanted to know about the TPA molecule adsorbed on Au(111)." Thesis, Uppsala universitet, Materialteori, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-417648.

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The electronic properties of Triphenylamine (TPA) in gas phase and adsorbed on gold(111) have been simulated with Quantum Espresso using Density Functional Theory (DFT). To better understand how the presence of a gold surface affects sunlight absorption in the system, partial Density Of States (pDOS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) of the system have been calculated. To describe the electronic excitation, three different methods have been used, No Core Hole (NCH), Full Core Hole (FCH) and Half Core Hole (HCH) approximation. The excitation of the TPA molecule was made in

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39

Feuersenger, Jürgen. "Synthesis and characterisation of 3d-4f-complexes and their magnetic properties." Thesis, Bordeaux 1, 2010. http://www.theses.fr/2010BOR14195/document.

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Ce travail de thèse décrit (i) la synthèse de complexes hétérométalliques d’ions 3d et 4f à partir de précuseurs de Mn, Fe et Co, de sels de lanthanides et de ligands organiques et (ii) l'étude de leurs structures et propriétés. 41 complexes polynucléaires ont été synthétisés dans le cadre de ce travail. Les structures moléculaires de tous les composés ont été déterminées par diffraction des rayons X. Les propriétés magnétiques de 22 complexes ont été étudiées, dont quatre montrent une relaxation lente de leur aimantation considérée comme la signature d’un comportement de molécule-aimant. L'ac

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40

Krüger, Bastian Christopher [Verfasser], Alec [Akademischer Betreuer] [Gutachter] Wodtke, Dirk [Gutachter] Schwarzer, et al. "From diatomic to polyatomic quantum-state-resolved molecule-surface scattering / Bastian Christopher Krüger ; Gutachter: Alec Wodtke, Dirk Schwarzer, Theofanis Kitsopoulos, Sebastian Kruss, Ricardo Mata, Jörg Schroeder ; Betreuer: Alec Wodtke." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://d-nb.info/114137949X/34.

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Bezerril, Leonardo Mafra. "Transporte eletr?nico e propriedades termodin?micas de nanobiomol?culas." Universidade Federal do Rio Grande do Norte, 2009. http://repositorio.ufrn.br:8080/jspui/handle/123456789/18614.

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Made available in DSpace on 2015-03-03T15:16:23Z (GMT). No. of bitstreams: 1 LeonardoM.pdf: 1880413 bytes, checksum: c785ee7cbc933eb3ac782dc9ac382e6c (MD5) Previous issue date: 2009-12-18<br>Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico<br>We use a tight-binding formulation to investigate the transmissivity and the currentvoltage (I_V) characteristics of sequences of double-strand DNA molecules. In order to reveal the relevance of the underlying correlations in the nucleotides distribution, we compare theresults for the genomic DNA sequence with those of arti_cial sequences (

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42

Panesar, Kuldeep Singh. "Quantum molecular dynamics of guest molecules in supramolecular complexes." Thesis, University of Nottingham, 2009. http://eprints.nottingham.ac.uk/10741/.

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The quantum motion of guest molecules has been studied in a variety of calixarene host-guest complexes, and in a endohedral fullerene complex. The guest molecules of the calixarene complexes studied each comprise weakly hindered methyl groups, which undergo rotation via quantum tunnelling, even at cryogenic temperatures. The rotational motion of the guest methyl-groups has been studied by making temperature and frequency-dependent measurements of proton T1, using field-cycling NMR, thus revealing the spectral density functions of the magnetic dipole-dipole interaction. Crystallographically ine

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43

Brinne, Roos Johanna. "Reaction dynamics on highly excited states." Doctoral thesis, Stockholms universitet, Fysikum, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122.

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In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentia

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Liu, Quan. "Enhanced Emission of a Single Quantum Emitter Coupled to a Microcavity and a Nanocavity." Thesis, Troyes, 2021. http://www.theses.fr/2021TROY0029.

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Le développement de techniques basées sur une seule molécule au cours des dernières décennies a permis de sélectionner, de suivre et de mesurer directement une molécule individuelle. Dans cette thèse, la dynamique structurelle d'un seul émetteur quantique, servi par l'hypéricine, est caractérisée. En utilisant la microscopie à balayage confocale combinée à des modes laser polarisés radialement / azimutalement, une réorientation tridimensionnelle du moment dipolaire de transition d'une seule molécule est observée. Pour quantifier les propriétés temporelles de la tautomérie, la fonction d'autoco

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Ganzhorn, Marc. "Couplage de systèmes magnétiques et mécaniques à échelle moléculaire." Phd thesis, Université de Grenoble, 2013. http://tel.archives-ouvertes.fr/tel-00820247.

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Dans ce manuscrit, nous présentons d'abord le bloc de construction moléculaire ultime pour les dispositifs de spintronique, les aimants à molécule unique (Chapitre 2). En particulier, nous nous concentrerons sur une molecule de TbPc2 et différentes approches pour sonder son aimantation à l'aide de détecteurs a base de nanotubes de carbone et de mécanismes de couplage différents (flux magnétique, couplage électronique et mécanique). Dans le but de construire un detecteur de torque supramoléculaire capable de sonder le moment magnétique d'un aimant moléculaire, nous allons décrire dans le chapit

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46

Orlando, A. M. "NEW INSIGHT IN ELECTRON DENSITY AND ELECTRON SPIN DENSITY THROUGH TOPOLOGICAL DESCRIPTORS BASED ON BADER'S THEORY OF ATOM IN MOLECULES." Doctoral thesis, Università degli Studi di Milano, 2016. http://hdl.handle.net/2434/374929.

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This Ph.D. thesis is focused on the application of quantum theory of atoms in molecules (QTAIM) based chemical descriptors to challenging chemical test-cases, as well as on the development of novel topological descriptors, like the Source Function for the spin density. The thesis is organized as follows: In chapter 1 the electron density (ED) of a very unusual structural feature in a synthetic beta–sultamic analogue (DTC), has been explored by both low-T single–crystal X–ray diffraction and quantum mechanical simulations to gain insights into the subtle interplay between structure, electron d

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Дорошенко, Дмитро Юрійович, Дмитрий Юрьевич Дорошенко, Dmytro Yuriiovych Doroshenko, Анатолій Іванович Рубан, Анатолий Иванович Рубан та Anatolii Ivanovych Ruban. "Исследование вольт-амперных характеристик и квантовой проводимости органических молекул бензол-ди-тиола и ферроцена". Thesis, Сумский государственный университет, 2014. http://essuir.sumdu.edu.ua/handle/123456789/39661.

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В данной работе методом разрыва перехода проведено экспериментальное исследование вольтмперных характеристик и квантовой проводимости органических молекул бензол-ди-тиола и ферроцена. В данном случае проводился разрыв металлических золотых контактов с повторным их соединением в присутствии исследуемой молекулы. Этот принцип основан на предположении, что молекула, которая связывается с металлической поверхностью, будет с некоторой конечной вероятностью образовывать проводящий мост между электродами.

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Rossi, François-Noël. "Etude théorique des collisions non réactives entre atomes alcalins et molécules d'hydrogène ou de deuterium : Calcul et analyse des surfaces de potentiel, application aux transitions de structure fine du rubidium." Paris 13, 1986. http://www.theses.fr/1986PA132015.

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Calcul des courbes de potentiel adiabatiques pour les géométries colinéaires et perpendiculaires, à l'aide d'un pseudopotentiel dépendant du moment orbital électronique et d'une approche à deux centres; bon accord avec les calculs ab initio existants. Examen des différentes symétries de ces systèmes dans le formalisme de la théorie des groupes, afin d'étudier les valeurs propres et facteurs propres de l'hamiltonien électronique. Calcul quantique des sections efficaces relatives des transitions de structure fine de Rb induites par collision avec H(2) ou D(2). En tenant compte des niveaux rotati

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Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.

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In this thesis, six small molecules (S-allylcysteine, S-allyl mercaptocysteine, allicin, methyl propyl disulfide, allyl methyl sulfide and dipropylsulfide) that are found in garlic and onion, and are known to be beneficial for human health were studied using molecular mechanics, semi-empirical methods, ab-initio (Restricted Hartree Fock), and density functional theory. Using the same methods, a synthetic pyrethroid pesticide molecule, called cyfluthrin, was also studied. Structural, vibrational and electronic properties of these molecules were found. These theoretical studies could clarify the

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Urdampilleta, Matias. "Spintronique moléculaire de la vanne de spin à la détection d'un spin unique." Phd thesis, Université de Grenoble, 2012. http://tel.archives-ouvertes.fr/tel-00770488.

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Spintronique moléculaire : de la vanne de spin à la détection d'un spin unique. Parmi les thématiques qui ont émergé ces dix dernières années, la spintronique moléculaire est intéressante de par son caractère hybride, à la croisée entre l'électronique de spin, l'électronique moléculaire et le magnétisme moléculaire. Dans ce nouveau domaine, on cherche à exploiter les propriétés magnétiques et quantiques des aimants moléculaires pour créer des dispositifs originaux, utiles en spintronique ou en information quantique. Mon projet de thèse s'inscrit dans cette perspective en voulant combiner un tr

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