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Relevant bibliographies by topics / Molecular Solution / Dissertations / Theses

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Dissertations / Theses on the topic 'Molecular Solution'

Author: Grafiati

Published: 5 June 2025

Last updated: 15 July 2025

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1

Chen, Feng. "Molecular dynamics simulations of solution mixtures and solution/vapor interfaces." Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/2421.

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2

Zhu, Jingyuan. "Solution processable nanostructures for molecular electronics." Thesis, Queen Mary, University of London, 2017. http://qmro.qmul.ac.uk/xmlui/handle/123456789/30923.

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In molecular electronics, the building material (traditionally elemental semiconductor) is replaced by single molecules or a nanoscale collection of molecules. Key to molecular electronics is the ability to precisely embed molecules into a nano device/structure and to manipulate large numbers of functional devices so they can be built in parallel, with each nano-device precisely located on the electrodes. In this work, the assembly of organic and inorganic nanostructures dispersed in aqueous solutions has been controlled via chemical functionalisation. By combining this bottom-up assembly stra

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3

McMorrow, Joseph. "Solution-processable carbon nanotube molecular junctions." Thesis, Queen Mary, University of London, 2018. http://qmro.qmul.ac.uk/xmlui/handle/123456789/36692.

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Nanotechnology is the manipulation of matter at the supramolecular, molecular and atomic scale. As a result, nanotechnology is included in various fields of science including surface science, organic chemistry, molecular biology, semiconductor physics, microfabrication and molecular engineering. One of the ambitions for nanotechnology is to develop electrical devices where the active component is a single molecule or nanomoiety. In order to fabricate such devices, it is of paramount importance to develop strategies beyond the current top-down lithographic approaches typically employed in the s

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4

Rowan, Alan Edward. "NMR studies of molecular structure in solution." Thesis, University of Liverpool, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.291884.

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5

Suenobu, Katsuhiro. "Theoretical Studies on Molecular Interactions in Solution." Kyoto University, 1999. http://hdl.handle.net/2433/181841.

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6

Zhou, Yangbin. "Molecular Design, Precise Synthesis and Solution Self-assembly of Molecular Patchy Particles." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1460324862.

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7

Nasedkin, Alexandr. "Tracing Molecular Conformations by X-ray Solution Scattering." Doctoral thesis, Uppsala universitet, Fysikalisk kemi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-230563.

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In the present work the refinement of X-ray data have been used to solve different scientific problems, namely drug localization in the liposome wall, reaction kinetics of the small molecule upon excitation and resolving an ensemble of protein structures at different temperatures. The common approach included collection of X-ray scattering patterns, modelling of the system of interest in atomic level and fitting computed results to experimental data. Employed fitting algorithms varied depends on the application ranging from inverse matrix calculations to the genetic algorithm for complex tasks

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8

Molliet, Annabelle. "Molecular dynamics simulations of glutamic acid in solution." Thesis, Heriot-Watt University, 2008. http://hdl.handle.net/10399/2254.

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9

Schmidt, Friedemann. "Fast computational treatment of molecular complexation in solution." Phd thesis, [S.l.] : [s.n.], 2001. https://tuprints.ulb.tu-darmstadt.de/180/1/FS_diss.pdf.

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The availability of fast calculation methods for molecular thermodynamics is the basis for the efficient computational treatment of complexation phenomena in solution. Free energies of binding are often determined by statistical sampling of the intermolecular free energy surface. Detailed molecular dynamics simulation and Monte-Carlo-simulation of complex systems on the atomic level has become feasible, but suffers from the large computational effort spent in sampling the solvent configurational space. However, the calculation times can be reduced by using combinations of simulation and integr

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10

Li, Xin. "Applications of Molecular Dynamics in Atmospheric and Solution Chemistry." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33309.

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This thesis focuses on the applications of molecular dynamics simulation techniques in the fields of solution chemistry and atmospheric chemistry. The work behind the thesis takes account of the fast development of computer hardware, which has made computationally intensive simulations become more and more popular in disciplines like pharmacy, biology and materials science. In molecular dynamics simulations using classical force fields, the atoms are represented by mass points with partial charges and the inter-atomic interactions are modeled by approximate potential functions that produce sat

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11

Thind, Romnik. "Molecular simulation studies of chromonic mesogens in aqueous solution." Thesis, Durham University, 2018. http://etheses.dur.ac.uk/12467/.

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This thesis focuses on understanding the aggregation behaviour of lyotropic chromonic liquid crystals in aqueous solution. Molecular simulation methods are used to provide structural and thermodynamic information on the self-assembly of chromonic mesogens, and the results used to re-interpret data from previous experimental studies of these systems. Extensive atomistic level molecular dynamic simulations have been performed on three chromonic dyes in solution: 5,5'-dimethyoxy-bis-(3,3'-di-sulphopropyl)- thiacyanine triethylammonium salt (Dye A), 5,5'-dichloro-bis-(3,3'-di-sulphopropyl)- thiacy

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12

Adam, Catherine. "Molecular balances for measuring non-covalent interactions in solution." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/16466.

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Non-covalent interactions in solution are subject to modulation by surrounding solvent molecules. This thesis presents two experimental molecular balances that have been used to quantify solvent effects on non-covalent interactions, including electrostatic and dispersion interactions. The first chapter introduces literature where non-covalent interactions have been studied in a range of solvents, particularly those where the effects of aqueous or fluorous solvents have been investigated. These solvents are of particular interest as they both invoke solvophobic effects on organic molecules, but

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13

Iuchi, Satoru. "Theoretical study on dynamics of molecular systems in solution." 京都大学 (Kyoto University), 2005. http://hdl.handle.net/2433/145101.

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14

Singh, P. K. "Formation of fluorescent bio-molecular assemblies by UV laser treatment and solution phase molecular interactions." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2000.

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15

Marshall, Simon L. "Theoretical analysis of molecular polarization and interactions at electrode-solution interfaces." Thesis, University of Ottawa (Canada), 1986. http://hdl.handle.net/10393/4655.

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16

Andrews, Maximilian N. [Verfasser]. "Molecular dynamics on monomeric IAPP in solution / Maximilian N. Andrews." Dortmund : Universitätsbibliothek Technische Universität Dortmund, 2011. http://d-nb.info/1012572943/34.

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17

Dickson, Claire. "Improving NMR methods to solve 3D molecular structure in solution." Thesis, University of Bristol, 2018. http://hdl.handle.net/1983/7f93852e-3a5e-45b2-b8b3-23dc0694b601.

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Nuclear magnetic resonance (NMR) spectroscopy is an analytical technique that is used to probe the structure and dynamics of molecules. The relationships between measurable NMR properties and three-dimensional (3D) structure of small molecules were investigated using solution-state NMR spectroscopy with a focus on long-range proton-carbon scalar couplings (n>1JCH). The generation and validation of empirical equations to predict three-bond proton-carbon scalar couplings (3JCH) from 3D molecular structure were targeted. The accuracy of selected 2-dimensional methods for measuring n>1JCH in model

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18

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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19

Scott, Gillian. "Sorption of phenols from aqueous solution by silica molecular sieves." Thesis, University of Edinburgh, 1987. http://hdl.handle.net/1842/12908.

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20

Fawcett, Vicky. "Polymorphism from a solution perspective: rationalisation at the molecular level." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/polymorphism-from-a-solution-perspective-rationalisation-at-the-molecular-level(67c1f10e-fb70-4c73-8315-3ebe9d4e039e).html.

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A polymorphic substance is capable of forming a number of different crystalline phases that are referred to as its polymorphs. The critical process that determines the outcome of a crystallization process in a polymorphic system is thought to be the nucleation state, which is the self-assembled stage just prior to the formation of crystals with long-range order. While nucleation is well known to be influenced by macroscopically measurable parameters such as temperature, supersaturation and solvent choice our understanding of the underlying molecular self-assembly processes is very limited. The

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21

Anderson, Joshua Allen. "Phases of polymer systems in solution studied via molecular dynamics." [Ames, Iowa : Iowa State University], 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:3369963.

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22

Krukenberg, Kristin A. "Solution structures and conformational dynamics of the molecular chaperone Hsp90." Diss., Search in ProQuest Dissertations & Theses. UC Only, 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:3359554.

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23

Kantola, V. (Ville). "Molecular dynamics study of water reorientation in a saline solution." Bachelor's thesis, University of Oulu, 2019. http://jultika.oulu.fi/Record/nbnfioulu-201908292829.

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Abstract. This study focuses on the reorientational motion of water molecules in a saline solution and how it can be studied using molecular dynamics simulations. The study consists of a review of central methods and terminology surrounding molecular dynamics and water reorientation, followed by a small simulation experiment. The results of the simulations show that the average water H-H reorientation and system salt concentration are positively correlated.

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24

Lam, Luk Sang. "Flow conductivity of solutions of hyaluronic acid : effects of concentration and molecular weight." Thesis, University of British Columbia, 1988. http://hdl.handle.net/2429/28494.

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Hyaluronic acid plays an important role in regulating the transport of fluid and solutes in the interstitium. The concentration and molecular weight of hyaluronic acid in different connective tissues are different. These factors influence the hydraulic flow conductivity, K', of connective tissues. An experimental study of the effect of concentration and molecular weight of hyaluronic acid on the hydraulic flow conductivity is the subject of this work. Hyaluronic acid of different molecular weights were obtained by fractionating commercially available hyaluronic acid using ion-exchange column

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25

McCormick, Laurette. "Advancements to the theory of free solution electrophoresis of polyelectrolytes." Thesis, University of Ottawa (Canada), 2006. http://hdl.handle.net/10393/29363.

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Capillary electrophoresis (CE) is the workhorse of countless analytical laboratories and is used routinely in various industries including pharmaceutical, forensic and clinical applications. Basically, CE is a method for separating charged molecular species in a buffer-filled capillary by the application of an electric field; the analytes move from one end of the capillary to the detector at the other end at speeds determined by their charge, size and shape. Generally, in free solution CE uniformly charged polyelectrolytes (such as DNA) are free-draining, meaning that their speed is independen

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26

Brand, M. "Investigation of molecular weight effects during the solution crystallisation of polyolefins." Thesis, Link to the online version, 2008. http://hdl.handle.net/10019/815.

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27

Higiro, Juvenal. "Molecular interaction between xanthan and locust bean gum in dilute solution /." Search for this dissertation online, 2005. http://wwwlib.umi.com/cr/ksu/main.

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28

Petersson, Jonas. "Ultrafast, Non-Equilibrium Electron Transfer Reactions of Molecular Complexes in Solution." Doctoral thesis, Uppsala universitet, Fysikalisk kemi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-235461.

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Photoinduced electron transfer is a fundamentally interesting process; it occurs everywhere in the natural world. Studies on electron transfer shed light on questions about the interaction between molecules and how the dynamics of these can be utilized to steer the electron transfer processes to achieve a desired goal. The goal may be to get electrons to the electrode of a solar cell, or to make the electrons form an energy rich fuel such as hydrogen, and it may also be an input or output for molecular switches. The importance of electron transfer reactions will be highlighted in this thesis,

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29

Tao, Jing. "Effects of Molecular Weight and Solution Concentration on Electrospinning of PVA." Digital WPI, 2003. https://digitalcommons.wpi.edu/etd-theses/889.

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"The effects of molecular weight (Mw) and concentration (c) on the structure of electrospun PVA have been studied. Experiments have been conducted for Mw values ranging from 9000 g/mol to 124,000 g/mol. The concentration was varied from 5 to 35 wt %. Data were acquired for several solvents including water, Dimethyl Sulfoxide, Ethylene Glycol and N-Methyl Pyrrolidone. The transient phenomena occurring during jet breakdown were examined by high speed digital photography. The structure in the electrospun polymer was analyzed by scanning electron microscopy. The fiber diameter distribution f

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30

Kim, Namyoung 1973. "Molecular and polymeric films formed on silicon by solution-phase reactions." Thesis, Massachusetts Institute of Technology, 2000. http://hdl.handle.net/1721.1/9002.

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Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2000.<br>Includes bibliographical references.<br>This thesis details studies of the chemical reactivity of silicon surfaces and the development of new reactions for manipulating its surface properties by the formation of covalently attached molecular and polymeric films. Silicon is the central material in modern electronic devices, and the ability to tailor its surface, particularly in a hydrogen-terminated form, at a molecular level has been desired. In this research, porous and crystalline silicon were examined as sub

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31

Blumberger, Jochen. "Ab-initio molecular dynamics simulation of redox reactions in aqueous solution." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.616223.

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32

Shakhov, Alexander, Jörg Kärger, and Rustem Valiullin. "Tracing molecular propagation in dextran solution by pulsed field gradient NMR." Universitätsbibliothek Leipzig, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-183620.

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33

Terra, Federico la. "Molecular tweezers and their binding properties in solution and on surfaces." Thesis, University of Reading, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.657596.

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This work aimed to develop novel molecular tweezers and to study the interactions involved in their binding with IT-electronically complementary receptors in solution and in the solid state. The tweezers were then tested as "reader" molecules for information-bearing copolymers. In the development of novel tweezer-molecules, this thesis highlights the importance of the choice of the spacer-unit. In some cases the nature of the spacer prevented binding altogether; while in others it gave new properties to the tweezers such as responsiveness to external stimuli. In more detail, novel pH-sensitive

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34

Shakhov, Alexander, Jörg Kärger, and Rustem Valiullin. "Tracing molecular propagation in dextran solution by pulsed field gradient NMR." Diffusion fundamentals 20 (2013) 74, S. 1-2, 2013. https://ul.qucosa.de/id/qucosa%3A13663.

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35

Ma, Mingming. "Promotion and Inhibition of Molecular Recognition at Interfaces in Aqueous Solution." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1291136621.

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36

Bachmann, Sebastian. "Estimating Molecular Weights of Organometallics in Solution with Diffusion NMR Techniques." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-0023-3DF9-7.

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37

Hogan, Scott A. (Scott Alan). "Solution properties and molecular size of polyhydroxybutyrate from recombinant Escherichia coli." Thesis, Massachusetts Institute of Technology, 1996. http://hdl.handle.net/1721.1/38191.

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Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 1996.<br>Includes bibliographical references (leaves 89-90).<br>Polyhydroxybutyrate molecules produced by recombinant Escherichia coli were evaluated in terms of their size in solution to develop and test a hypothesis concerning the regulation of the molecular weight of PHB during in vivo polymer production. Two recombinant strains of E. coli were used to produce material for this study: DH5a/pAeT41, containing the native operon from Alcaligenes eutrophus encoding the three enzymes necessary for the biosynth

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38

Beglova, Natalia 1962. "Solution structure and dynamics of bioactive peptides mimicking NGF." Thesis, McGill University, 1999. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=35981.

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Nerve growth factor (NGF) belongs to the neurotrophin family of growth factors. NGF can bind to two transmembrane receptors, TrkA and p75. TrkA is the NGF specific tyrosine kinase receptor; p75 is a receptor which is common to all neurotrophins. NGF is required for the development, maintenance and repair of the nervous system. NGF dependent neuronal populations are affected in many diseases and the use of NGF was proposed. Difficulties associated with therapeutic application of proteins and polypeptides could be overcome by the use of small peptidomimetics. Small molecule that can either mimic

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39

Ploetz, Elizabeth Anne. "Fluctuation solution theory." Diss., Kansas State University, 2014. http://hdl.handle.net/2097/18390.

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Doctor of Philosophy<br>Department of Chemistry<br>Paul E. Smith<br>The Kirkwood-Buff (KB) theory of solutions, published in 1951, established a route from integrals over radial (pair) distribution functions (RDFs) in the grand canonical ensemble to a set of thermodynamic quantities in an equivalent closed ensemble. These “KB integrals” (KBIs) can also be expressed in terms of the particle-particle (i.e., concentration or density) fluctuations within grand canonical ensemble regions. Contributions by Ben-Naim in 1977 provided the means to obtain the KBIs if one already knew the set of thermody

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40

Young, Christi Lynn Patton. "Solute separabilities in solvent gas-rich liquid-liquid-vapor systems topographical and molecular consideration /." Access abstract and link to full text, 1993. http://0-wwwlib.umi.com.library.utulsa.edu/dissertations/fullcit/9313535.

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41

Luo, Li 1972 Jan 7. "Effect of metal ions on macrophages cultured in solution and on phosphorylcholine polymer modified surfaces." Thesis, McGill University, 2005. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=84056.

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Metal particles and ions from hip prostheses have the potential to stimulate macrophages to release various bone-resorbing mediators, leading to periprosthetic loosening and osteolysis around implants. Previous reports have suggested that the imbalance of matrix metalloproteinases (MMPs) and tissue inhibitors of metalloproteinases (TIMPs) activity may contribute to prosthetic loosening. However, the mechanism controlling these enzymes in the periprosthetic environment is unknown. The aim of the present project was to characterize the effect of Co2+ and Cr3+ ions on the expression of gen

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42

Rousay, Esther R. "Studies at the solution/air interface by experiment and molecular dynamics simulations." Thesis, University of Southampton, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.484968.

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The behaviour of benzo-15-crown-5 and 4-nitrobenzo-15-crown-5 at the aqueous solution/air interface has been studied, as a function of bulk concentration, using surface tension measurements, second harmonic generation (SHG) spectroscopy and molecular dynamics (MD) computer simulations. From the surface tension measurements, the area occupied per molecule at the surface is derived over a bulk concentration range between 0 and 10 mM. This is used to set up a series of MD simulations, which enable investigation of the crown ethers on an atomistic scale. These simulations allow the calculation of

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43

Healy, David. "Solid solution studies of the molecular nonlinear optical properties of organic chromophores." Thesis, Durham University, 1996. http://etheses.dur.ac.uk/5435/.

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The work presented in this thesis describes an investigation into the properties and behaviour of nonlinear optical guest molecules doped into polymeric matrices. The interactions of the guest molecule 2-(N, N dimethylamino)-5-nitroacetanilide (DAN) with a polycarbonate and polymethyl methacrylate (PMMA) host are compared. A detailed characterisation of the two systems is described employing infra red spectroscopy and analysis of the chromophore alignment during electric field poling. The study reveals that hydrogen bond formation between the guest and the polar polycarbonate backbone accounts

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44

Turner, Thomas Daniel. "Molecular self-assembly, nucleation kinetics and cluster formation associated with solution crystallisation." Thesis, University of Leeds, 2015. http://etheses.whiterose.ac.uk/11929/.

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The structural pathway from a single molecule to clustering through to nucleation during a crystallisation process is not fully understood. As such the solution state structure, nucleation kinetics and phase transformation kinetics of p-Aminobenzoic (PABA) acid are probed using a combination of in-situ crystallisation characterisation techniques and nucleation kinetic analysis methods. The solubility of alpha PABA is measured in a number of solvents where van’t Hoff analysis shows that solute-solute interactions are probable in all solvents. Solution state FTIR studies reveal the presence of a

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45

ZHOU, YIFAN. "SELF-ASSEMBLY AND SELF-RECOGNITION BEHAVIORS OF AMPHIPHILIC MACROMOLECULES IN SOLUTION." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1619093496152417.

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46

Díaz, Rogelio Preciado. "Fast and slow internal dynamics of ¹³C labeled DNA oligomers in solution /." Thesis, Connect to this title online; UW restricted, 2002. http://hdl.handle.net/1773/8630.

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47

Wong, Kim Fay. "Refinement of hybrid mixed quantum-classical methodology for chemical dynamics in solutions and molecular materials /." Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3064688.

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48

Patriksson, Alexandra. "From Solution into Vacuum - Structural Transitions in Proteins." Doctoral thesis, Uppsala : University Library Universitetsbiblioteket, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8300.

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49

Josefsson, Ida. "Structure and dynamics in solution – the core electron perspective." Doctoral thesis, Stockholms universitet, Fysikum, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-119838.

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This thesis is based on theoretical studies of the molecular and electronic structure of solvated ions and molecules. Very detailed information of the system can be obtained from theoretical calculations, but a realistic model is dependent on an accurate computational method. Accurate calculations of core level electronic spectra, and evaluation of the modeling against experiments, are central parts of this work. The main tools used for characterization of the systems are high-level quantum chemistry and molecular dynamics simulations. Molecular components in solutions are involved in many ke

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50

Echevarria, Mikel Andoni. "Molecular precursors for the solution deposition of lead germanate and bismuth tungstate films." Thesis, University of Newcastle Upon Tyne, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.327319.

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