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Dissertations / Theses on the topic 'Intermolecular interactions'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Randall, Karen L. "Studies of intermolecular interactions." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/tape16/PQDD_0014/NQ28043.pdf.

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2

Hurst, G. J. B. "Intermolecular interactions by perturbation theory." Thesis, University of Cambridge, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.356653.

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3

Clark, Jane Northen. "Intermolecular interactions in polymer blends." Thesis, Imperial College London, 1990. http://hdl.handle.net/10044/1/47811.

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4

Varley, Lisa. "Intermolecular interactions : quantification and applications." Thesis, University of Sheffield, 2012. http://etheses.whiterose.ac.uk/2739/.

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This thesis deals with the nature of fundamental intermolecular interactions and the ways in which they can be exploited using supramolecular chemistry. Three separate studies have been undertaken in order to explore and quantify different types of electrostatic interactions. Chapter 2 describes an investigation into the nature of hydrogen bonding interactions between charged species and well-defined neutral hosts, in order to quantify their hydrogen bonding strength on an already established scale. The importance of metal-ligand interactions in self-assembly is documented in Chapter 3, where

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5

Moujaes, Elie A. "Intermolecular vibronic interactions in fullerene anions." Thesis, University of Nottingham, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.438359.

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6

Hudson, Amanda Gayle. "Characterization of Intermolecular Interactions in Nanostructured Materials." Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/77855.

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Advanced analytical techniques were utilized to investigate the intermolecular forces in several nanostructured materials. Techniques including, but not limited to, isothermal titration calorimetry (ITC), variable temperature Fourier transform infrared (FTIR) spectroscopy, and ultraviolet-visible (UV-Vis) thermal curves were used to study the fundamental interactions present in various nanomaterials, and to further probe the influence of these interactions on the overall behavior of the material. The areas of focus included self-assembly of surfactant micelles, polycation complexation of DNA

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7

Inglefield, Jr David Lott. "Tailoring Intermolecular Interactions for High-Performance Nanocomposites." Diss., Virginia Tech, 2001. http://hdl.handle.net/10919/64411.

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Acid oxidation of multi-walled carbon nanotubes (MWCNTs) introduced carboxylic acid sites onto the MWCNT surface, which permitted further functionalization. Derivatization of carboxylic acid sites yielded amide-amine and amide-urea functionalized MWCNTs from oxidized precursors. Conventional MWCNT characterization techniques including X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), and Raman spectroscopy supported successful MWCNT functionalization. Incorporation of MWCNTs functionalized with hydrogen bonding groups into a segmented polyurethane matrix led to an in

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8

Inglefield, David Lott Jr. "Tailoring Intermolecular Interactions for High-Performance Nanocomposites." Diss., Virginia Tech, 2014. http://hdl.handle.net/10919/64411.

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Acid oxidation of multi-walled carbon nanotubes (MWCNTs) introduced carboxylic acid sites onto the MWCNT surface, which permitted further functionalization. Derivatization of carboxylic acid sites yielded amide-amine and amide-urea functionalized MWCNTs from oxidized precursors. Conventional MWCNT characterization techniques including X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), and Raman spectroscopy supported successful MWCNT functionalization. Incorporation of MWCNTs functionalized with hydrogen bonding groups into a segmented polyurethane matrix led to an in

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9

Robertson, Katherine N. "Intermolecular interactions in a series of organoammonium tetraphenylborates." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2001. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/NQ66644.pdf.

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10

Fortin, Anouk S. "Intra- and intermolecular interactions governing Pax-3 function." Thesis, McGill University, 2001. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=37617.

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Pax-3 is a transcription factors important in normal embryonic development, as highlighted by its mutation in independent alleles of the Splotch mouse mutant and human Waardenburg syndrome, both characterized by pigmentary disturbances in the heterozygous state and limb muscle defects in the homozygotes. Pax-3 contains two structurally independent DNA-binding domains, a paired domain and a homeodomain. Through the analysis of a number of naturally occurring mutations, we have shown that both DNA-binding domains are functionally interdependent, as independent mutations in either domain can affe

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11

Page, Christopher Samuel. "On non-classical intermolecular interactions and chiral recognition." Thesis, Imperial College London, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.287722.

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12

Odendal, James Arthur. "Investigating intermolecular interactions motifs in ammonium carboxylate salts." Thesis, Stellenbosch : University of Stellenbosch, 2009. http://hdl.handle.net/10019.1/2965.

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Thesis (MSc (Chemistry and Polymer Science))--University of Stellenbosch, 2009.<br>ENGLISH ABSTRACT: This thesis reports an in-depth investigation of the intermolecular interaction motifs in secondary, primary and ammonium carboxylate salts. The investigation was conducted using the Cambridge Structural Database (CSD), together with a systematic steric-specific experimental study. The tendency in the literature has been to analyse organic salt crystal structures in terms of hydrogen bonding patterns, almost ignoring cation-anion interactions. This study focuses on the cation-anion inter

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13

Araújo, Ana Catarina Fernandes. "Molecular modeling of intermolecular interactions in acid hydrates." Master's thesis, Universidade de Aveiro, 2012. http://hdl.handle.net/10773/10947.

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Mestrado em Química<br>Esta dissertação explora o mundo nanoscópico de pequenos agregados onde as pontes de hidrogénio têm um papel preponderantes usando métodos quânticos ab-initio. No capítulo introdutório, a área da química computacional é apresentada e algumas noções teóricas referentes aos métodos ab-initio, discutidas. No Capítulo 2, o desempenho de vários níveis de teoria é avaliado através do estudo de pequenos agregados de água. O capítulo 3 discute a influência dos critérios de optimização no resultado deste processo, alertando para erros comuns. No Capítulo 4, hidratos gasosos de ác

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14

Allen, Stephanie. "The study of biomolecular interactions using scanning probe microscopy." Thesis, University of Nottingham, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.363596.

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15

Zanbot, Dina. "Dynamics, Intermolecular Interactions, and Organization of Transmembrane β-Peptides". Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2017. http://hdl.handle.net/11858/00-1735-0000-002E-E33F-1.

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16

Dejaegere, Annick P. "Experimental and theoretical study of intermolecular interactions in solution." Doctoral thesis, Universite Libre de Bruxelles, 1989. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/213264.

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17

Omnes, Laurent. "Towards the biaxial nematic phase via specific intermolecular interactions." Thesis, University of Exeter, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368368.

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18

Vazquez, Montelongo Erik Antonio. "Computational Study of Intermolecular Interactions in Complex Chemical Systems." Thesis, University of North Texas, 2020. https://digital.library.unt.edu/ark:/67531/metadc1703283/.

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This work discusses applications of computational simulations to a wide variety of chemical systems, to investigate intermolecular interactions to develop force field parameters and gain new insights into chemical reactivity and structure stability. First, we cover the characterization of hydrogen-bonding interactions in pyrazine tetracarboxamide complexes employing quantum topological analyses. Second we describe the use of quantum mechanical energy decomposition analysis (EDA) and non-covalent interactions (NCIs) analysis to investigate hydrogen-bonding and intermolecular interactions in a s

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19

Paulo, Joao A. "Exploring intramolecular and intermolecular interactions of -bungarotoxin binding proteins." View abstract/electronic edition; access limited to Brown University users, 2008. 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:3318348.

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20

SCUDIERI, PAOLO. "Intermolecular Interactions in the TMEM16A Dimer Controlling Channel Activity." Doctoral thesis, Università degli studi di Genova, 2018. http://hdl.handle.net/11567/929402.

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TMEM16A e TMEM16B sono proteine di membrana con funzione di canali del cloruro attivati da calcio. Attraverso la generazione di canali chimerici, e in particolare, sostituendo la regione carbossi-terminale di TMEM16A con la regione equivalente di TMEM16B, sono stati ottenuti dei canali dotati di una maggiore attività. Il progressivo accorciamento della regione chimerica ha permesso di restringere il “dominio attivante” a una corta sequenza di 14 aminoacidi localizzata vicino all’ultimo dominio transmembrana e ha generato proteine-canale TMEM16A dotate di un’attività molto alta anche a c

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21

Johnson, Erin R. "A density-functional theory including dispersion interactions." Thesis, Kingston, Ont. : [s.n.], 2007. http://hdl.handle.net/1974/926.

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22

Alexopoulos, Eftichia. "Crystallographic and modeling studies of intermolecular interactions of biological interest." Doctoral thesis, [S.l.] : [s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=972659137.

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23

Schultheiss, Nathan C. "Balancing intermolecular interactions in the design and synthesis of supermolecules." Diss., Manhattan, Kan. : Kansas State University, 2007. http://hdl.handle.net/2097/264.

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24

Bellamy, Dena. "Intermolecular interactions in transition metal complexes and analogous organic species." Thesis, University of Bristol, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389380.

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25

Panova, Stanislava. "NMR approaches to understanding intramolecular and intermolecular interactions in proteins." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/nmr-approaches-to-understanding-intramolecular-and-intermolecular-interactions-in-proteins(95a44c16-fd44-4909-8ee2-435f574d2970).html.

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Inhibition of the intrinsically disordered proteins (IDP) is a recognized issue in drug research. Standard approaches, based on key-lock model, cannot be used in the absence of rigid structure and defined active site. Here a basic helix-loop-helix leucine zipper (bHLHZip) domain of c-Myc was studied, which is intrinsically disordered and prone to aggregation. Chemical denaturation of proteins is a widely accepted technique to study protein folding, but here this methodology was applied to IDP, observing its effect on the structural ensemble of c-Myc by NMR spectroscopy. Nonlinear chemical shif

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26

Lane, Jordan Samuel. "Soluble modulators of intermolecular interactions in proteins and lipid rafts." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/49874/.

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The nonspecific binding of proteins to various biological and non-biological surfaces has limited the potential of several detection techniques such as surface plasmon resonance (SPR), Luminex and ELISA (among others). Plasma proteins have been shown to decrease the sensitivity of instruments when working with complex fluids such as blood samples. This study examines the binding properties of several plasma proteins to a range of surfaces and utilises reagents in the media to eliminate the nonspecific binding of the plasma proteins. This has created a set of conditions that can reduce the nons

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27

Russ, Jennifer Lynn. "Studies of Solution Paramagnetic-Substrate Nuclear and Electron Intermolecular Interactions." Diss., Virginia Tech, 2006. http://hdl.handle.net/10919/27050.

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Advanced nuclear and electron magnetic resonance techniques (i.e. nuclear magnetic resonance (NMR), dynamic nuclear polarization (DNP), and magnetic resonance imaging (MRI)) were used to study the attitude and dynamics of TEMPO (2,2,6,6-tetramethylpiperidinyloxy)-substrate systems and the relaxivity properties of water-soluble trimetallic nitride template functionalized endohedral metallofullerenes (TNT-fMF). The attitude and average distance of interaction for each TEMPO-substrate system was determined from comparing density functional theory (DFT) calculation results with experimental hyper

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28

Mehra, Nitin. "Thermal Conduction in Polymer Based Materials by Engineering Intermolecular Interactions." University of Akron / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=akron1578202939238852.

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29

Kang, Myungshim. "Molecular dynamics simulations and theory of intermolecular interactions in solutions." Diss., Manhattan, Kan. : Kansas State University, 2009. http://hdl.handle.net/2097/1282.

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30

Vitorica, Inigo. "Solid state supramolecular chemistry : gas-solid reactions and intermolecular interactions." Thesis, University of Sheffield, 2012. http://etheses.whiterose.ac.uk/3926/.

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31

Oliveira, de Figueiredo Martins Ana Rita. "Effect of intermolecular interactions on the viscoelastic behavior of polyamides." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSE1034/document.

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Les polyamides sont des thermoplastiques techniques qui présentent de bonnes propriétés mécaniques et barrières. Le comportement viscoélastique complet des polyamides est rarement décrit dans la littérature à cause de la présence d'une phase cristalline et à l'instabilité thermique de ces polymères.Dans une première partie, le comportement rhéologique de polyamides amorphes PA 6I avec différentes masses molaires a été étudié. L'augmentation de la masse molaire se traduit par l'apparition d'un plateau caoutchoutique et le décalage du temps de relaxation terminal vers les plus basses fréquences,

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32

Maloney, Andrew Gerrard Patrick. "PIXEL analysis of interactions in organic and inorganic systems." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/10478.

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The PIXEL method has been used for several years to analyse intermolecular interactions in organic crystals. The simplicity and speed of the calculations, along with the breakdown of intermolecular energies into physical contributing terms, mean that it has had a massive influence on the way organic crystal structures are interpreted. In the work done to date, the parameters required to perform a PIXEL calculation have been established for 1st, 2nd and 3rd row transition metals. Using these parameters, lattice energies of several transition metal complexes containing various chemical environme

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33

Stadtmüller, Benjamin [Verfasser]. "Study of intermolecular interactions in hetero-organic thin films / Benjamin Stadtmüller." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2013. http://d-nb.info/1037052323/34.

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34

Bardin, Julie. "Combined experimental and theoretical studies of intermolecular interactions in crystalline solids." Thesis, University of Strathclyde, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.538890.

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35

Clark, Jenny. "Intermolecular interactions in π-conjugated molecules : optical probes of chain conformation". Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597713.

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A study of interactions between molecules of the same material was performed on a model polymer system. Regio-regular poly(3-hexylthiophene) (P3HT) self-organises into two-dimensional π-stacked lamellar structures. Although the chains pack at a distance of only 3.8Å, the resonant coulomb interaction between nearest-neighbour molecules is small, owing to large average conjugation lengths within the lamellae. When the resonant coulomb (or excitonic) interaction is smaller than the vibrational relaxation energy, the excitation is localised on a single molecule and the coupling is termed <i>weak.

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36

Ramraj, Anitha. "Computational modelling of intermolecular interactions in bio, organic and nano molecules." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-intermolecular-interactions-in-bio-organic-and-nano-molecules(7a41f3cd-1847-4ccf-8853-5fd8be2a2c15).html.

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We have investigated the noncovalent interactions in carbohydrate-aromatic interactions which are pivotal to the recognition of carbohydrates in proteins. We have employed quantum mechanical methods to study carbohydrate-aromatic complexes. Due to the importance of dispersion contribution to the interaction energy, we mainly use density functional theory augmented with an empirical correction for the dispersion interactions (DFT-D). We have validated this method with a limited number of high level ab initio calculations. We have also analysed the vibrational and NMR chemical shift characterist

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37

Roseveare, Thomas Michael. "Utilising intermolecular interactions to propagate and sustain a series of porous materials." Thesis, University of Sheffield, 2018. http://etheses.whiterose.ac.uk/19907/.

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38

Mullaney, John Connor. "Weak intermolecular interactions of imidazole, urea and thiourea studied by microwave spectroscopy." Thesis, University of Newcastle upon Tyne, 2017. http://hdl.handle.net/10443/4022.

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Microwave spectroscopy is a powerful spectroscopic tool in determining the structure of gas phase molecules. The microwave spectra of imidazole, urea or thiourea containing complexes such as (C3N2H4)2, (H2N)2CO...HNCO, (H2N)2CO...C3H4N2, and H2O...CS(NH2)2 have been recorded. The spectrum of various isotopologues have been measured in order to determine structural information. The geometry of these weakly bound complexes is investigated, alongside the nature of the weak intermolecular interactions present. A chirped-pulse Fourier transform microwave spectrometer (CP-FTMW) has been used in the

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39

Si, Chao. "Theoretical Study of Intermolecular Interactions in Protein-Drug Binding and Protein Folding." University of Toledo / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1341632548.

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40

Grumbling, Emily Rose. "Electronic Structure, Intermolecular Interactions and Electron Emission Dynamics via Anion Photoelectron Imaging." Diss., The University of Arizona, 2010. http://hdl.handle.net/10150/195933.

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This dissertation explores the use of anion photoelectron imaging to interrogate electronic dynamics in small chemical systems with an emphasis on photoelectron angular distributions. Experimental ion generation, mass selection, laser photodetachment and photoelectron imaging were performed in a negative-ion photoelectron imaging spectrometer described in detail. Results for photodetachment from the simplest anion, H⁻, are used to illustrate fundamental principles of quantum mechanics and provide basic insight into the physics behind photoelectron imaging from a pedagogical perspective. This p

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41

RENDINE, STEFANO. "MODELLING INTERMOLECULAR FORCES IN BIOMOLECULES: FROM PROTEIN-PROTEIN INTERACTIONS TO HALOGEN BONDS." Doctoral thesis, Università degli Studi di Milano, 2012. http://hdl.handle.net/2434/167913.

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The accurate description and evaluation of the intermolecular interactions has a great importance in the molecular modelling of biological systems. Protein-protein interactions, in particular, being involved in virtually every cellular process, are nowadays the object of thorough studies aimed at the understanding and modulation of the underlying mechanism. In the Part I of the present work, it will be shown how, through a computational approach, it is possible to get an in-depth analysis of the network of interactions occurring at the interface between tubulin subunits and how vinblastine,

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42

Hedin, Linnea E. "Intra- and intermolecular interactions in proteins : Studies of marginally hydrophobic transmembrane alpha-helices and protein-protein interactions." Doctoral thesis, Stockholms universitet, Institutionen för biokemi och biofysik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-42856.

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Most of the processes in a living cell are carried out by proteins. Depending on the needs of the cell, different proteins will interact and form the molecular machines demanded for the moment. A subset of proteins called integral membrane proteins are responsible for the interchange of matter and information across the biological membrane, the lipid bilayer enveloping and defining the cell. Most of these proteins are co-translationally integrated into the membrane by the Sec translocation machinery. This thesis addresses two questions that have emerged during the last decade. The first concer

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43

Jiemchooroj, Auayporn. "First-principles calculations of long-range intermolecular dispersion forces." Licentiate thesis, Linköping : Dept. of Electrical Engineering, Linköping University, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-7512.

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44

Benedek, Nicole Ann, and n. benedek@gmail com. "Interactions in ionic molecular crystals." RMIT University. Applied Sciences, 2006. http://adt.lib.rmit.edu.au/adt/public/adt-VIT20070109.161440.

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We have used ab initio computational simulation techniques to investigate both intra- and intermolecular interactions in a novel family of ionic organophosphonate molecular crystals. We have examined the influence of various numerical approximations on the computed geometry and binding energies of a selection of well-characterised hydrogen bonded systems. It was found that numerical basis sets provided the efficiency required to study the large hydrogen bonded dimer anions present in the organophosphonate system, while also producing accurate geometries and binding energies.

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45

Broder, Charlotte Kate. "Diffraction studies of hydrogen bonding and other intermolecular interactions in organic crystal structures." Thesis, Durham University, 2002. http://etheses.dur.ac.uk/3886/.

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In this work three different approaches to the study of intermolecular interactions are shown. The aim is to further the understanding of specific intermolecular interactions with a view to eventually allowing the prediction and design of crystal structures from the initial molecular building blocks: crystal engineering. All three approaches make use of crystal structural information derived from X-ray and/or neutron diffraction studies. The three approaches are: • Data base approach. Specifically, the study of occurrence of hi- and tri-furcated hydrogen bonds in the Crystallographic Structura

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46

Haji, Masri Mohammad K. Z. "The effect of intermolecular interactions and disorder on exciton diffusion in organic semiconductors." Thesis, University of St Andrews, 2015. http://hdl.handle.net/10023/6928.

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This thesis presents studies of exciton diffusion in organic semiconductors measured using exciton-exciton annihilation and the measurements were performed on materials important for organic solar cells. In the conjugated polymer poly(3-hexylthiophene) (P3HT), the effect of molecular weight (4-76 kgmol⁻¹) was explored. Using exciton-exciton annihilation measurements, the highest diffusion coefficient was observed in the intermediate molecular weight region and was correlated with long conjugation lengths, higher fraction of aggregated states and more delocalised excitons within the aggregate.

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47

Doherty, Ciaran Patrick Anthony. "Pulling apart the intermolecular interactions of the Parkinson's disease linked protein alpha synuclein." Thesis, University of Leeds, 2017. http://etheses.whiterose.ac.uk/19116/.

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Amyloidoses are a group of protein misfolding diseases that are characterised by the abnormal accumulation of highly ordered filamentous assemblies known as amyloid. This phenomenon is associated with more than 50 human diseases, some of which are the most debilitating disorders that threaten human health today. Many of these disorders have age as the main contributing risk factor and, therefore, pose an ever-increasing risk in the developed world with aging societies. Despite intense research, much remains unknown about the fundamental processes driving protein aggregation in these diseases a

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48

Takakado, Akira. "Studies on Reaction Dynamics and Interdomain/Intermolecular Interactions of LOV Light-sensor Proteins." Kyoto University, 2018. http://hdl.handle.net/2433/232272.

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49

McKee, Matthew Gary. "The Influence of Branching and Intermolecular Interactions on the Formation of Electrospun Fibers." Diss., Virginia Tech, 2005. http://hdl.handle.net/10919/29370.

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The implications of chain topology and intermolecular interactions on the electrospinning process were investigated for linear and randomly branched polymers. Empirical correlations were developed based on solution rheological measurements that predict the onset of electrospun fiber formation and average fiber diameter. In particular, for neutral, non-associating polymer solutions, the minimum concentration required for fiber formation was the entanglement concentration (Ce), and uniform, bead-free fibers were formed at 2 to 2.5 Ce. This was attributed to entanglement couplings stabilizing

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50

Fabianski, Robert. "Modeling of intermolecular interactions and stability in molecular crystals : experiments and computer simulations." Montpellier 2, 2001. http://www.theses.fr/2001MON20223.

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