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Dissertations / Theses on the topic 'Molecular Charge'

Author: Grafiati

Published: 6 September 2023

Last updated: 25 July 2025

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1

Renfrow, Steven N. (Steven Neal). "Charge State Distributions in Molecular Dissociation." Thesis, University of North Texas, 1998. https://digital.library.unt.edu/ark:/67531/metadc278340/.

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2

Smith, P. E. "Charge calculations in molecular mechanics." Thesis, University of Liverpool, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.233873.

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3

Latt, Kyaw Zin. "Manipulation of Molecular Charge Density Waves and Molecular Transport Systems." Ohio University / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1557418915977344.

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4

Tylleman, Benoît. "Molecular engineering of anthradithiophenes for charge transport." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209650.

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L’électronique organique est un nouveau domaine de recherche qui combine les propriétés électriques de l’électronique avec les propriétés mécanique des matériaux organiques. De nouvelles applications telles que des écrans flexibles, de l’éclairage de surface ou des cellules photovoltaïques flexibles, qui ne sont pas possible avec l’électronique basée sur le silicium, sont envisagées. Les semi-conducteurs organiques sont les matériaux clés de ces dispositifs électroniques. Pour le design moléculaire, deux paramètres doivent être optimisés :l’énergie de réorganisation qui doit être minimisée et

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5

Ghassemizadeh, Reyhaneh [Verfasser], and Michael [Akademischer Betreuer] Walter. "Ab initio study on molecular charge transport and conformational analysis of organic molecules." Freiburg : Universität, 2019. http://d-nb.info/1190560429/34.

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6

Goryaynov, Alexander G. "Molecular Size and Charge Effects on Nucleocytoplasmic Transport Studied By Single-Molecule Microscopy." Bowling Green State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1357278635.

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7

Bennett, M. A. "Charge exchange between light ions." Thesis, University of Newcastle Upon Tyne, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.355835.

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8

Hudson, B. D. "Charge calculations : Theory and applications." Thesis, University of Liverpool, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372697.

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9

Fonari, Alexandr. "Theoretical description of charge-transport and charge-generation parameters in single-component and bimolecular charge-transfer organic semiconductors." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/54323.

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In this dissertation, we employ a number of computational methods, including Ab Initio, Density Functional Theory, and Molecular Dynamics simulations to investigate key microscopic parameters that govern charge-transport and charge-generation in single-component and bimolecular charge-transfer organic semiconductors. First, electronic (transfer integrals, bandwidths, effective masses) and electron-phonon couplings of single-component organic semiconductors are discussed. In particular, we evaluate microscopic charge-transport parameters in a series of nonlinear acenes with extended pi-conjuga

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10

Stires, John C. "Charge transfer complexes in molecular electronics : approaching metallic conduction /." Diss., Connect to a 24 p. preview or request complete full text in PDF formate. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3250672.

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11

Sánchez-Carrera, Roel S. "Theoretical characterization of charge transport in organic molecular crystals." Diss., Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26579.

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In this thesis, a first-principles methodology to investigate the impact of electron-phonon interactions on the charge-carrier mobilities in organic molecular crystals has been developed. Well-known organic materials such as oligoacene and oligothienoacene derivatives were studied in detail. The nature of the intramolecular vibronic coupling in oligoacenes and oligothienoacenes was studied using an approach that combines high-resolution gas-phase photo-electron spectroscopy measurements with first-principles quantum-mechanical calculations. The electron interactions with optical phonons in oli

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12

Lin, Lili. "Theoretical Modeling of Intra- and Inter-molecular Charge Transport." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-94103.

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This thesis focuses on theoretical study of charge transportproperties in molecular systems. The understanding of the transportprocess and mechanism in molecular systems is essential forthe design of new functional molecular materials and molecularelectronic devices. The molecular junctions and organic molecularcrystals have been used as the model systems to highlight the usefulnessof theoretical modelling. A molecular junction is a system that consists ofone or several molecules sandwiched between two electrodes.The charge transport in molecular junctions is a very complex processthat is affe

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13

Alavi, Ali. "Molecular-dynamics studies of thin films and charge-transfer." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358367.

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14

Martin, Lee. "Structures and properties of magnetic molecular charge transfer salts." Thesis, University College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.300630.

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15

Perera, Uduwanage Gayani E. "STM Investigation of Charge-Transfer and Spintronic Molecular Systems." Ohio University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1300141817.

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16

Sánchez-Carrera, Roel S. "Theoretical characterization of charge transport in organic molecular crystals." Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26579.

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Thesis (Ph. D.)--Chemistry and Biochemistry, Georgia Institute of Technology, 2009.<br>Committee Chair: BrÃ©das, Jean-Luc; Committee Member: Kippelen, Bernard; Committee Member: Marder, Seth; Committee Member: Sherrill, David; Committee Member: Whetten, Robert. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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17

Mozafari, Elham. "A Theoretical Study of Charge Transport in Molecular Crystals." Licentiate thesis, Linköpings universitet, Beräkningsfysik, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-88111.

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The main objective of this thesis is to provide a deeper understanding of the charge transport phenomena occuring in molecular crystals. The focus is on the stability and the dynamics of the polaron as the charge carrier. To achieve this goal, a series of numerical calculations are performed using the semi-emprical "Holstien-Peierls" model. The model considers both intra- (Holstein) and inter- (Peierls) molecular interactions, in particular the electron-phonon interactions. First, the stability of the polaron in an ordered two dimensional molecular lattice with an excess charge is studied usin

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18

Canola, Sofia <1989&gt. "Modeling charge and energy transfer in organic molecular materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2017. http://amsdottorato.unibo.it/8131/1/Canola_Sofia_tesi.pdf.

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The understanding of nanoscale physics, chemistry and biology still poses unanswered questions such as how the optical and electrical properties of materials evolve from those of individual molecules, and organic semiconductors fall in this class of materials. The main processes occurring in such systems are both charge and energy transfer, responsible for the practical operation of electronic devices. Therefore, an understanding at a fundamental level of the electronic properties of the involved molecules can help the optimization of each process, for a better global performance of the materi

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19

Rubio, Pons Oscar. "Charge-transfer excitations and phtophysical properties of molecular building blocks." Doctoral thesis, KTH, Teoretisk kemi (stängd 20110512), 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-184.

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This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. A good understanding of these systems is thus important. The theoretical results for permanent dipole moments of some substituted benzenes have been obtained using the coupled cluster singles and doubles (CCSD) method. The performance of density functional theory (DFT) for the geometry and electroni

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20

Rubio, Pons Óscar. "Charge-transfer excitations and photophysical properties of molecular building blocks /." Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-184.

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21

Peckus, Domantas. "Ultrafast exciton and charge carrier dynamics in nanostructured molecular layers." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2013. http://vddb.library.lt/obj/LT-eLABa-0001:E.02~2013~D_20131220_150447-81409.

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Due to their unique properties organic semiconductors may be used for various applications in organic optoelectronic devices: light emitting devices, lasers, field-effect transistors, photovoltaic cells and etc. Despite high perspectives of organic semiconductors they are still upstaged by their inorganic counterparts. Development of organic electronics requires better understanding of electrooptical properties of organic semiconductors and relationships between their structure and functions. The main goal of this thesis is a detailed investigation of ultrafast exciton and charge carrier proc

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22

Fornari, Rocco P. "Modelling charge and exciton transport in polymeric and molecular systems." Thesis, University of Warwick, 2018. http://wrap.warwick.ac.uk/110784/.

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In this thesis some fundamental aspects of charge transport and exciton dynamics in organic semiconductors are explored from a theoretical and computational point of view. After a brief review of the field of organic electronics, the theoretical methods most commonly used to describe exciton dynamics and charge transport are summarised, with an emphasis on the specific methods employed in this thesis (chapter 1). A very general kinetic rate of hopping between electronic states in the incoherent regime is then derived (chapter 2). This rate contains the most commonly used rates (Miller-Abrahams

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23

Meneau, Aurélie Yvette Béatrice. "Charge transport physics of high-mobility, solution-crystallised molecular semiconductors." Thesis, University of Cambridge, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.708741.

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24

Cruz, neto Daniel H. "Photophysical investigations of reversible charge accumulation in photocatalytic molecular systems." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASP098.

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Inspirée de la nature, la conversion de l’énergie solaire par photosynthèse artificielle est l’une des solutions les plus prometteuses à la crise énergétique mondiale actuelle. Cependent, déployer des systèmes artificiels fonctionnels nécessite une compréhension approfondie des processus intégrés dans le fonctionnement des systèmes naturels car ils fournissent les directions pour réaliser des dispositifs de photosynthèse artificielle. Ces processus incluent l’absorption de la lumière, la séparation des charges, plusieurs étapes de transfert de charges menant à leur accumulation et, enfin, la c

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25

Forster, Christine. "Aspects of charge exchange in ion-atom collisions." Thesis, Durham University, 1990. http://etheses.dur.ac.uk/6189/.

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The straight line semi-classical Impact Parameter method has been modified for use with classical trajectories. Ion-atom collisions have been modelled using wavefunctions expanded in terms of atomic basis states which were centred on either the target or projectile ions. Total and differential charge exchange cross-sections are presented for (^4)He(^++) and (^4)He(^+) collisions within the centre of mass energy range 0.21 kev < E(_em) < 2.5 keV. Results using curved and straight line paths are compared with data from other authors. Significant trajectory effects were found at the lower energie

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26

Murphy, John Gerard. "Charge changing and ionising collisions between positive ions." Thesis, Queen's University Belfast, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.239212.

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27

Nguyên, Lê‎ Trung Nghia. "Molecular functionalization of few-layer and monolayer MoS₂ with electroactive molecules for tuning charge transport properties." Electronic Thesis or Diss., Université de Rennes (2023-....), 2024. https://ged.univ-rennes1.fr/nuxeo/site/esupversions/2f543cd5-ec20-4fcb-a3d5-7abcdf519c54.

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Dans cette thèse, la fonctionnalisation redox du MoS₂ a été considérée pour le développement de dispositifs électrocommutables. Des monocouches de MoS₂ exfoliées mécaniquement ont été fonctionnalisées avec du 6-(ferrocényl)hexanethiol et caractérisées de manière approfondie par un large éventail de techniques expérimentales. La combinaison de ces techniques à de la modélisation théorique a permis d’accéder à une meilleure connaissance des propriétés électroniques du MoS₂ fonctionnalisé par du ferrocène. De plus, une étude de microscopie électrochimique (SECM) a permis de mieux comprendre l’ali

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28

Padgett, R. "Merged beam measurements of mutual neutralization with molecular ions." Thesis, University of Newcastle Upon Tyne, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242357.

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29

Hirata, Narukuni. "Molecular control of charge recombination dynamics in dye sensitised solar cells." Thesis, Imperial College London, 2006. http://hdl.handle.net/10044/1/7846.

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30

Leung, Anthony Yat-Wah. "Molecular dynamics study of shaped charge penetration and crystal structure properties." Thesis, University of Cambridge, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.610707.

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31

Keighley, Simon David. "Label-free detection of nucleic acids by their intrinsic molecular charge." Thesis, University of Cambridge, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612387.

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32

Di, Motta Simone <1985&gt. "Structure-Property Relationships and Charge Transport Modeling of Organic Molecular Materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2012. http://amsdottorato.unibo.it/4573/1/dimotta_simone_tesi.pdf.

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From the perspective of a new-generation opto-electronic technology based on organic semiconductors, a major objective is to achieve a deep and detailed knowledge of the structure-property relationships, in order to optimize the electronic, optical, and charge transport properties by tuning the chemical-physical characteristics of the compounds. The purpose of this dissertation is to contribute to such understanding, through suitable theoretical and computational studies. Precisely, the structural, electronic, optical, and charge transport characteristics of several promising organic materials

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33

Di, Motta Simone <1985&gt. "Structure-Property Relationships and Charge Transport Modeling of Organic Molecular Materials." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2012. http://amsdottorato.unibo.it/4573/.

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From the perspective of a new-generation opto-electronic technology based on organic semiconductors, a major objective is to achieve a deep and detailed knowledge of the structure-property relationships, in order to optimize the electronic, optical, and charge transport properties by tuning the chemical-physical characteristics of the compounds. The purpose of this dissertation is to contribute to such understanding, through suitable theoretical and computational studies. Precisely, the structural, electronic, optical, and charge transport characteristics of several promising organic materials

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34

Coomber, Andrew Treeve. "Magnetic and electrical properties of low dimensional molecular solids." Thesis, University of Cambridge, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.387616.

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35

Cowen, M. C. "Space charge effects in ion sources for quadrupole mass spectrometers." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.337960.

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36

Jalkh, Joanna. "Engineering of functionalized monolayers for molecular electronics." Thesis, Rennes 1, 2015. http://www.theses.fr/2015REN1S153.

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La modification des surfaces revêt un intérêt primordial dans de nombreux champs d'applications de la chimie, comme la chimie analytique et l'électronique moléculaire. Ce travail a porté sur l'étude de différentes monocouches liées de façon covalente à des surfaces conductrices (principalement le carbone) et préparées à partir de l'électroréduction de sels d'aryldiazonium. Ces monocouches organiques ont été fonctionnalisées avec des groupements terminaux électroactifs différents, et l'on s'est intéressé aux propriétés de transfert de charge (au sens large) des couches résultantes. Tout d'abord

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37

Bonnet, Marie-Laure, Vincent Robert, Masahisa Tsuchiizu, Yukiko Omori, and Yoshikazu Suzumura. "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3." American Institute of Physics, 2010. http://hdl.handle.net/2237/14165.

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38

Deschler, Felix. "How molecular doping affects the charge separation process in polymer-fullerene blends." Diss., lmu, 2013. http://nbn-resolving.de/urn:nbn:de:bvb:19-153170.

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39

Ravi, Sankar Ashwin. "Molecular weight effects of PBT-6 polymeric semiconductor on charge carrier mobility." Thesis, Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50414.

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Organic π-conjugated Donor-Acceptor copolymers are emerging as potential candidate materials for organic field effect transistor (OFET) and organic photovoltaic (OPV) applications. The electron-deficient benzothiadiazole group coupled with an electron-rich oligothiophene to form donor-acceptor copolymers has attracted significant attention. These low optical band gap materials absorb photons in the range of 400-800 nm and exhibit good thermal stability. In particular, poly(benzothiadiazole-sexithiophene) (PBT6) exhibits excellent performance in optoelectronic devices and high thermal stability

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40

Bruque, Nicolas Alexander. "High throughput ab initio modeling of charge transport for bio-molecular-electronics." Diss., [Riverside, Calif.] : University of California, Riverside, 2009. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3359891.

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Thesis (Ph. D.)--University of California, Riverside, 2009.<br>Includes abstract. Title from first page of PDF file (viewed March 12, 2010). Available via ProQuest Digital Dissertations. Includes bibliographical references (p. 117-136). Also issued in print.

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41

Lindsay, Bernard Gregory. "State selected studies of some charge transfer and dissociative ionization collisions." Thesis, Queen's University Belfast, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.317102.

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42

Fernández, Torrente Isabel [Verfasser]. "Local spectroscopy of bi-molecular self-assemblies : screening, charge transfer, and magnetism at the molecular scale / Isabel Fernández Torrente." Berlin : Freie Universität Berlin, 2008. http://d-nb.info/1023169959/34.

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43

Taboada-Serrano, Patricia Larisse. "Colloidal Interactions in Aquatic Environments: Effect of Charge Heterogeneity and Charge Asymmetry." Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/7521.

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The classical theory of colloids and surface science has universally been applied in modeling and calculations involving solid-liquid interfaces encountered in natural and engineered environments. However, several discrepancies between the observed behavior of charged solid-liquid interfaces and predictions by classical theory have been reported in the past decades. The hypothesis that the mean-field, pseudo-one-component approximation adopted within the framework of the classical theory is responsible for the differences observed is tested in this work via the application of modeling and ex

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44

Siriwong, Khatcharin. "A combined quantum mechanics and molecular dynamics study of charge transfer in DNA." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=972057528.

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45

Kaun, Chao-Cheng 1969. "First-principles study of charge transport in molecular wires and field effect devices." Thesis, McGill University, 2003. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=84269.

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In this work, we present theoretical analysis of charge transport at the molecular scale. We use a state-of-the-art theoretical tool to investigate a number of key issues of molecular electronics, paying particular attention to quantitative comparison with experimental data which have been confirmed by different labs. Our analysis allows us not only to understand the data, but also to make quantitative predictions.<br>We have calculated the length dependence of resistance for molecular wires, including oligophenylene thiol and alkanethiol molecules. Our results are in excellent agreemen

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46

Döring, Robin Carl [Verfasser]. "Charge-transfer dynamics in molecular donor-acceptor systems and heterostructures / Robin Carl Döring." Gießen : Universitätsbibliothek, 2018. http://d-nb.info/116655855X/34.

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47

Döring, Robin [Verfasser]. "Charge-transfer dynamics in molecular donor-acceptor systems and heterostructures / Robin Carl Döring." Gießen : Universitätsbibliothek, 2018. http://d-nb.info/116655855X/34.

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48

Ganeshalingam, Sashikesh. "Charge transfer of Rydberg hydrogen molecules and atoms at doped silicon surfaces." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:9f1f6bb6-47a0-47f6-ad55-52f416d08815.

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The work of this thesis focuses on the interaction of high Rydberg states of hydrogen molecules and atoms with various doped Si semiconductor surfaces with the results compared with those obtained with an atomically flat gold surface. The major part of the thesis was carried out using para-H₂ molecular Rydberg states with principal quantum number n = 17 - 21 and core rotational quantum number N⁺ = 2. Subsequently, this study was continued using H atomic Rydberg states with principal quantum number n = 29 - 34. The high Rydberg states have been produced using two-step laser excitation. For clos

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49

Jarmusik, Keith Edward. "An Improved Model for Interpreting Molecular Scale Electrostatic Interactions." Case Western Reserve University School of Graduate Studies / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=case1275666964.

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50

Melnyk, Anton [Verfasser]. "Relating chemical structure and molecular packing to charge transport in conjugated polymers / Anton Melnyk." Mainz : Universitätsbibliothek Mainz, 2017. http://d-nb.info/1133214800/34.

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