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Dissertations / Theses on the topic 'Molecular'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Souto, Salom Manuel. "Multifunctional Materials based on TTFPTM dyads: towards new Molecular Switches, Conductors and Rectifiers." Doctoral thesis, Universitat Autònoma de Barcelona, 2016. http://hdl.handle.net/10803/393986.

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Esta Tesis está centrada en el diseño, síntesis y caracterización de nuevos materiales moleculares multifuncionales basados en sistemas Dador-Aceptor (D-A) formados por la unidad dadora de electrones tetratiafulvaleno (TTF) enlazada a la unidad aceptora de electrones el radical policlorotrifenilmetilo (PTM) mediante diferentes puentes -conjugados. Estos compuestos pueden exhibir propiedades físicas muy interesantes como biestabilidad o propiedades ópticas no lineales en solución, conductividad en estado sólido o rectificación cuando son anclados en superficies. Por tanto, estos sistemas podrí

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2

Vichetti, Rafael Mário [UNESP]. "Síntese dos isótopos do monóxido de carbono no meio interestelar." Universidade Estadual Paulista (UNESP), 2009. http://hdl.handle.net/11449/91889.

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Made available in DSpace on 2014-06-11T19:25:31Z (GMT). No. of bitstreams: 0 Previous issue date: 2009-12-21Bitstream added on 2014-06-13T19:53:20Z : No. of bitstreams: 1 vichietti_rm_me_rcla.pdf: 842604 bytes, checksum: 731ca276a75c1b92840e57bd7497b5e1 (MD5)<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)<br>De acordo com os resultados observacionais de condensações de nuvens moleculares escuras, grandes variações na razão 13CO/C18O são observadas quando se comparam os resultados obtidos nas condensações situadas dentro da mesma nuvem, bem como de nuvem para nuvem. O

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3

Gatchell, Michael. "Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters." Doctoral thesis, Stockholms universitet, Fysikum, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-129523.

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When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. Collisions with atoms or ions may also lead to ultrafast fragmentation in Rutherford-like scattering processes, where one or several atoms can literally be knocked out of the molecule by the incoming projectile before the energy can be completely redistributed. The resulting fragmentation pathways can in such knocko

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4

Sargant, Robert John. "Molecular dynamics simulations of elongated molecules." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/molecular-dynamics-simulations-of-elongated-molecules(35c31c02-aa1f-4c87-bab9-db81d813974b).html.

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The existence of a thermotropic biaxial nematic liquid crystal phase has been a topic of great interest for almost half a century. Of the various mesogenic shapes suggested as being able to form this phase, theory has suggested that the V-shaped or "bent-core" molecule is one of the most promising candidates. In this thesis we use a simple mesogenic model of a bent-core molecule, constructed from a number of repulsive Weeks-Chandler-Andersen potentials that are assembled into a rigid V shape. Using this model we explore the spontaneous phase behaviour that occurs in a wide array of different s

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5

Pietilä, Lars-Olof. "Molecular mechanics and force field studies of weakly coupled conjugated molecules and molecular crystals." Hki : Finnish Society of Sciences and Letters : Academic Bookstore [distr.], 1988. http://catalog.hathitrust.org/api/volumes/oclc/57854229.html.

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6

Palomar, Polo Ricardo. "Simulació per Dinàmica Molecular de Líquids Moleculars Sobrerefredats." Doctoral thesis, Universitat Politècnica de Catalunya, 2007. http://hdl.handle.net/10803/6589.

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L'objectiu fonamental d'aquesta tesi és l'estudi mitjançant dinàmica molecular del comportament de líquids sobrerefredats. S'ha escollit líquids amb pont d'hidrogen, concretament els alcohols de baix pes molecular etanol i metanol. En els dos sistemes s'ha trobat una temperatura crítica per a la qual apareix una divergència en els temps de relaxació i en diferents coeficients de transport. En totes les funcions de correlació analitzades, la relaxació presenta dues etapes. La dinàmica de translació del centre de massa molecular està d'acord amb les prediccions de la teoria mode coupling ideal.

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7

Barrett, Michael John Sheiko Sergei. "Molecular visualization of individual molecules during flow." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2009. http://dc.lib.unc.edu/u?/etd,2942.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2010.<br>Title from electronic title page (viewed Jun. 23, 2010). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.

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8

Baker, Joseph Lee. "Steered Molecular Dynamics Simulations of Biological Molecules." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/205416.

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Molecular dynamics (MD) simulation, which employs an empirical potential energy function to describe the interactions between the atoms in a system, is used to investigate atomistic motions of proteins. However, the timescale of many biological processes exceeds the reach of standard MD due to computational limitations. To circumvent these limitations, steered molecular dynamics (SMD), which applies external forces to the simulated system, can be used.Dynamical properties of the gonococcal type IV pilus (GC-T4P) from the bacteria Neisseria gonorrhoeae are first considered. T4 pili are long, fi

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9

Wildman, Jack. "Molecular dynamics simulations of conjugated semiconducting molecules." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3261.

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In this thesis, we present a study of conformational disorder in conjugated molecules focussed primarily on molecular dynamics (MD) simulation methods. Along with quantum chemical approaches, we develop and utilise MD simulation methods to study the conformational dynamics of polyfluorenes and polythiophenes and the role of conformational disorder on the optical absorption behaviour observed in these molecules. We first report a classical force-field parameterisation scheme for conjugated molecules which defines a density functional theory method of accuracy comparable to high-order ab-initio

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10

Healey, Eleanor G. "Molecular mechanisms of Repulsive Guidance Molecule signalling." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:3ba6699b-7919-47db-a58e-95970e5e8fcf.

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Repulsive Guidance Molecules (RGMs) control fundamental and diverse cellular processes including axon guidance, immune cell regulation and systemic iron metabolism. RGM dysfunction has been linked to diseases such as multiple sclerosis, cancer and the iron overload disorder juvenile hemochromatosis (JHH). RGMs signal by binding directly to the transmembrane receptor Neogenin (NEO1) to trigger cytoskeleton rearrangements and subsequent axon repulsion. Additionally, RGMs are important activators of the essential developmental Bone Morphogenetic Protein (BMP) signalling pathway. RGM-activated BMP

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11

Thomas, Philip Robert. "The molecular properties of zwitterionic, non-linear optical molecules and their evolution with molecular environment." Thesis, Durham University, 1998. http://etheses.dur.ac.uk/4998/.

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The concepts involved with the experimental techniques of Electric Field Induced Second Harmonic generation (EFISH), dipole moment measurement, and solvatochromism, are introduced with particular application to the properties of organic molecules. A number of organic chromophores are introduced, but emphasis is applied to the study of tetracyanoquinodimethane (TCNQ) derivatives which are expected to possess large dipole moments (µ) and large hyperpolarisabilities (β). Furthermore, the behaviour of and with respect to the local environment of the molecule is discussed where a novel evolution is

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12

Myint, Mo Aung, and n/a. "Investigation of molecular interactions with molecularly imprinted polymers." University of Otago. Department of Chemistry, 2009. http://adt.otago.ac.nz./public/adt-NZDU20090617.131516.

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Currently, very little information is available for an in-depth understanding of the molecular binding interactions with molecularly imprinted polymers (MIPs). To address this issue MIPs that have high binding affinities for their template compounds were made so that the nature of these interactions could be elucidated using spectroscopic techniques. 12 functional MIPs were prepared using a series of azobenzene and anthracenyl derivatives as the templates. Affinities of these MIPs for the corresponding templates and analogues were determined by performing batch and competitive binding tests.

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13

Schmid, Günter Maximilian. "Dynamical symmetry breaking in molecules and molecular aggregates." Thesis, Massachusetts Institute of Technology, 1994. http://hdl.handle.net/1721.1/17393.

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14

Dean, Delphine Marguerite Denise 1978. "Molecular electromechanics : modeling electrostatic forces between GAG molecules." Thesis, Massachusetts Institute of Technology, 2001. http://hdl.handle.net/1721.1/86649.

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Thesis (M.Eng. and S.B.)--Massachusetts Institute of Technology, Dept. of Electrical Engineering and Computer Science, 2001.<br>Includes bibliographical references (p. 81-83).<br>by Delphine Marguerite Denise Dean.<br>M.Eng.and S.B.

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15

Vichetti, Rafael Mário. "Síntese dos isótopos do monóxido de carbono no meio interestelar /." Rio Claro : [s.n.], 2009. http://hdl.handle.net/11449/91889.

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Orientador: Carmen Maria Andreazza<br>Banca: Edson Denis Leonel<br>Banca: José Williams dos Santos Vilas Boas<br>Resumo: De acordo com os resultados observacionais de condensações de nuvens moleculares escuras, grandes variações na razão 13CO/C18O são observadas quando se comparam os resultados obtidos nas condensações situadas dentro da mesma nuvem, bem como de nuvem para nuvem. O valor médio dessa razão na condensação principal de Ophiuchus é inferior a 5. Por outro lado, o valor encontrado nas condensações que estão situadas ao norte de Oph é maior que 10. Grandes diferenças também são enco

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16

Souza, Carolina Penhavel de. "Desenvolvimento de modelos para flavonoides e cumarinas utilizando o campo de força CGenFF /." São José do Rio Preto, 2014. http://hdl.handle.net/11449/128160.

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Orientador: Alexandre Suman de Araujo<br>Banca: Ernesto Raul Caffarena<br>Banca: Marinônio Lopes Cornélio<br>Resumo: A utilização de simulações computacionais como ferramenta no estudo dos mais variados sistemas biomoleculares nos traz a possibilidade de observar o comportamento, organização e interação de seus componentes em nível atômico/molecular. Dentre as inúmeras técnicas de simulação computacional existentes, a mais difundida atualmente é a Dinâmica Molecular (DM). A DM tem um papel importante no que diz respeito à determinação da estrutura, dinâmica e função de um sistema molecular gra

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17

Villabona, Pedemonte Marc. "Photofunctional processes and materials based on molecular switches." Doctoral thesis, Universitat Autònoma de Barcelona, 2021. http://hdl.handle.net/10803/673837.

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Els interruptors moleculars han estat un camp de recerca important en els últims anys degut a la seva capacitat per interconvertir-se entre múltiples estats al estar exposats a un estímul (escriptura) i al fet de modificar les seves propietats després del canvi (lectura). Els interruptors moleculars que interaccionen amb llum per canviar d’estat o bé que modifiquen les seves propietats òptiques són d’especial interès ja que la llum permet un alt control espai temporal de forma no invasiva i la seva detecció té una alta sensibilitat. Per aquest motiu, durant aquesta tesis s’han desenvolupat múl

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18

Vaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.

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19

Lindqvist, Lisa Margareta. "The molecular dissection of protein synthesis via small molecules." Thesis, McGill University, 2011. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=96682.

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Protein synthesis is a highly regulated process and it is vital to life. If the rate of translation is too slow, proteins will not be replaced fast enough causing an imbalance in protein turnover and eventual cell death. On the other hand, if the rate of translation is too fast, it can lead to uncontrolled growth and potential tumorigenesis. The scientific community is now trying to exploit this concept to create novel anticancer therapies using inhibitors of translation. These inhibitors have also been invaluable to dissecting the mechanism of translation.Hippuistanol is an inhibitor of trans

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20

Jagatia, Fiona Jennifer. "Excited state interactions between organic molecules and molecular oxygen." Thesis, Keele University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.246864.

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21

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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22

Zotti, Linda Angela. "Molecular ordering and STM imaging of functionalized organic molecules." Thesis, University of Liverpool, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.479082.

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23

Kirsch, Nicole. "Molecular recognition of poorly functionalised molecules with imprinted polymers." Thesis, University of Reading, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.325167.

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24

Roskilly, Stephen. "Molecular field theory of nematics composed of flexible molecules." Thesis, University of Southampton, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.259682.

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25

Wiles, Alan Andrew. "Redox active molecules with molecular electronics and synthetic applications." Thesis, University of Glasgow, 2013. http://theses.gla.ac.uk/4878/.

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Redox active molecules are ubiquitous to nature and have properties that make them coveted targets for applications in areas of synthesis as well as for the development of materials. This thesis describes the synthesis and characterisation of several flavin donor-acceptor dyads designed around an oligothiophene donor backbone and a flavin acceptor moiety. These show potential applications as optoelectronic materials. It also describes the synthesis of a ferrocene-flavin tetracyanobutadiene super-acceptor compound which showed preliminary evidence of non-linear-optic effects. Finally, a novel m

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26

Warrell, Rachel Marie. "Synthetic and Conformational Studies in Molecular Encapsulation with a Twisted Molecular Basket Complexing Organophosphorus Molecules and Fentanyl Analogues." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1502899516087168.

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27

Hodgkin, E. E. "Molecular similarity in computer-aided molecular design." Thesis, University of Oxford, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.379971.

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28

Rajbanshi, Arbin. "Supramolecular interactions from small-molecule selectivity to molecular capsules." Diss., Manhattan, Kan. : Kansas State University, 2010. http://hdl.handle.net/2097/3879.

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29

Becker, Jan Martin. "A molecule-up approach to chiral molecular inorganic solids." Thesis, University of Warwick, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.495024.

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Chapter One gives an overview of molecular inorganic materials. The review focuses on areas such as metallo-organic frameworks (MOFs), organometallic Prussian Blue analogues and linear chain conductors in respect of their design. classification and potential applications. There is particular reference to the scope for the synthesis of chiral materials.

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30

Lowe, P. "Molecular de-wetting phenomena in adsorbed bio-molecule layers." Thesis, Cranfield University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.269544.

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31

Rajagopal, Senthil Arun. "SINGLE MOLECULE ELECTRONICS AND NANOFABRICATION OF MOLECULAR ELECTRONIC DEVICES." Miami University / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=miami1155330219.

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32

Silva, Josimar Fernando da. "Energia eletrônica e polarizabilidade da mólecula de hidrogênio ionizada confinada /." São José do Rio Preto, 2014. http://hdl.handle.net/11449/127625.

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Orientador: Elso Drigo Filho<br>Banca: João Ruggiero Neto<br>Banca: Frederico Vasconcellos Prudente<br>Resumo: No presente trabalho estudamos a energia eletrônica e a polarizabilidade da molécula de hidrogênio ionizada confinada em cavidades de diferentes volumes. Usamos o Método Variacional para realizar os cálculos de energia. O objetivo principal deste trabalho é ampliar o tratamento matemático já existente na literatura. Introduzimos uma função de onda molecular alternativa, que faz uso de apenas um parâmetro variacional para resolver o problema da molécula de hidrogênio ionizada confinada

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33

Souza, Carolina Penhavel de [UNESP]. "Desenvolvimento de modelos para flavonoides e cumarinas utilizando o campo de força CGenFF." Universidade Estadual Paulista (UNESP), 2014. http://hdl.handle.net/11449/128160.

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Made available in DSpace on 2015-10-06T13:03:37Z (GMT). No. of bitstreams: 0 Previous issue date: 2014-10-21. Added 1 bitstream(s) on 2015-10-06T13:18:19Z : No. of bitstreams: 1 000846523.pdf: 1336118 bytes, checksum: 2880c71486230bdcf69af197aa7c5284 (MD5)<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)<br>A utilização de simulações computacionais como ferramenta no estudo dos mais variados sistemas biomoleculares nos traz a possibilidade de observar o comportamento, organização e interação de seus componentes em nível atômico/molecular. Dentre as inúmeras técnicas de

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34

Chen, Jen Hui. "Molecular Dynamics and Interactions in Liquids." Thesis, North Texas State University, 1985. https://digital.library.unt.edu/ark:/67531/metadc331452/.

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Various modern spectroscopies have been utilized with considerable success in recent years to probe the dynamics of vibrational and reorientational relaxation of molecules in condensed phases. We have studied the temperature dependence of the polarized and depolarized Raman spectra of various modes in the following dihalomethanes: dibromomethane, dichloromethane, dichloromethane-d2, and bromochloromethane. Among other observed trends, we have found the following: Vibrational dephasing times calculated from the bend) and (C-Br stretch) lineshapes are of the same magnitude in CI^B^. The vibratio

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35

Pounds, Andrew J. "A generalized discrete dynamical search method for locating minimum energy molecular geometries." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27144.

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36

Swann, Andrew Thomas. "Characterization of polymer-supported homogeneous catalysts by molecular modeling." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/26702.

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Thesis (Ph.D)--Chemical Engineering, Georgia Institute of Technology, 2009.<br>Committee Chair: Ludovice, Pete; Committee Member: Grover, Martha; Committee Member: Jones, Christopher; Committee Member: Realff, Matthew; Committee Member: Sherrill, David. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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37

Allen, Benjamin C. P. "Molecular similarity calculations using two dimensional molecular representations." Thesis, University of Oxford, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.289585.

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38

Jensen, C. H. "Molecular dynamics and complexity analysis of molecular systems." Thesis, University of Cambridge, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.605591.

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In this thesis, Complexity Analysis, which is defined as the use of Markov models and Computational Mechanics, is applied to Molecular Dynamics simulations of peptides. To achieve this, the trajectories from the Molecular Dynamics simulations are clustered into conformational states and by investigating the time series of these states, statistical models are constructed. A basic property of a Markov model is that the probability distribution of the subsequent states depends only on the current state and not the history. This has previously been used to develop a method for testing the model wh

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39

Khan, Sajida A. "Investigation of Molecular Wires: Molecular Superconductors to Proteins." Ohio University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1414756747.

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40

Alaparthi, Madhubabu. "Molecular Recognition Involving Anthraquinone Derivatives and Molecular Clips." Thesis, University of South Dakota, 2017. http://pqdtopen.proquest.com/#viewpdf?dispub=10285748.

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<p> In the past, we have demonstrated that 1,8-anthraquinone-18-crown-5 (1) and its heterocyclic derivatives act as luminescent hosts for a variety of cations of environmental and clinical concern. We report here a series of heteroatom-substituted macrocycles containing an anthraquinone moiety as a fluorescent signaling unit and a cyclic polyheteroether chain as the receptor. Sulfur, selenium, and tellurium derivatives of 1,8-anthraquinone-18-crown-5 (<b>1</b>) were synthesized by reacting sodium sulfide (Na<sub>2</sub>S), sodium selenide (Na<sub>2</sub>Se) and sodium telluride (Na<sub>2</sub>

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41

Eckel, Rainer. "Single molecules and nanocrystals: molecular recognition forces and optomechanical switching." [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=978888227.

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Samorí, Paolo. "Self-assembly of conjugated (macro)molecules nanostructures for molecular electronics /." [S.l. : s.n.], 2000. http://deposit.ddb.de/cgi-bin/dokserv?idn=962281530.

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43

Roberts, Darren Leslie. "Molecular characterisation of the pro-apoptotic molecules APAF1 and Smac." Thesis, University of Leicester, 2001. http://hdl.handle.net/2381/30757.

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Apoptosis is a key process involved in cell number regulation and a range of pathological disorders. It is a highly structured process that removes the cell from the body without damage to surrounding cells. The mitochondria has been shown to play a key role in apoptosis induced by a wide range of stimuli and can trigger the apoptotic pathway by release of apoptogenic factors. One of these factors is cytochrome c, a protein that normally functions in the electron transport chain but upon release it binds to the first mammalian homologue of CED-4, Apoptotic Protease Activating Factor 1 (APAF1)

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44

Stoer, Marcell. "Molecular beam laser Stark spectroscopy of highly vibrationally excited molecules." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp02/NQ34285.pdf.

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45

Jenny, Nicolas [Verfasser]. "Synthesis of New Functional Molecules for Molecular Electronics / Nicolas Jenny." München : Verlag Dr. Hut, 2012. http://d-nb.info/1026652278/34.

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46

Comben, E. R. "The study of small molecules by high resolution molecular spectroscopy." Thesis, University of Oxford, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375245.

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47

Aitken, Craig George. "Electron impact ionisation of molecular clusters and spatially oriented molecules." Thesis, University of Canterbury. Chemistry, 1995. http://hdl.handle.net/10092/7613.

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A pulsed supersonic molecular beam apparatus has been used to determine the appearance energies of the cluster ions (CO₂)n+ (2≤n≤4), (N₂O)n+ (2≤n≤4), (NH₃)nNH⁺₄ (0≤n≤7) and the cluster ion fragments (N₂O.O)⁺ and (N₂O.NO)⁺ by electron impact ionisation. The measured appearance energies were used to estimate cluster ion binding energies and to deduce possible mechanisms for the formation of the cluster fragment ions (N₂O.O)⁺ and (N₂O.NO)⁺. A discussion is given on the transformation of the molecular beam machine to accommodate the study of electron impact ionisation of spatially oriented molecu

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48

Adam, Colin John. "Molecular properties of mesogenic fragments and molecules from first principles." Thesis, University of Edinburgh, 1999. http://hdl.handle.net/1842/10776.

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In order to gain a deeper understanding of the relationship between molecular structure and liquid crystal properties, accurate data is required on single molecule properties of mesogenic fragments and molecules. This thesis applies a pseudopotential plane wave total energy method to calculate molecular properties of prototypical mesogenic fragments and the molecule 4-n-pentyl-4'-cyanobiphenyl (5CB) from first principles. Optimised molecular structures, vibrational properties and torsional potentials are determined and found to compare well with experimental observations and other <I>ab initio

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49

Freitas, Rodrigo Moura 1989. "Molecular simulation = methods and applications = Simulações moleculares : métodos e aplicações." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/278440.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-23T00:50:21Z (GMT). No. of bitstreams: 1 Freitas_RodrigoMoura_M.pdf: 11496259 bytes, checksum: 41c29f22d80da01064cf7a3b9681b05f (MD5) Previous issue date: 2013<br>Resumo: Devido aos avanços conceptuais e técnicos feitos em física computacional e ciência dos materiais computacional nos estamos aptos a resolver problemas que eram inacessíveis a alguns anos atrás. Nessa dissertação estudamos a evolução de alguma destas técnicas, ap

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Wright, Patricia Ann. "Understanding MS/MS fragmentation pathways of small molecular weight molecules." Thesis, University of Greenwich, 2015. http://gala.gre.ac.uk/18134/.

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Fragmentation of molecules by collision-induced dissociation (CID) is not well-understood, making interpretation of MS/MS spectra difficult and limiting the effectiveness of software tools intended to aid mass spectral interpretation. An approach is required which is tailored to each individual molecule and improves the ‘chemical sense’ of the software. It was hypothesised that the bonds which break during CID of protonated molecules are the bonds which are elongated, and hence weakened, as a result of conformational changes induced by protonation. Bond length changes for a test set of molecul

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