Dissertations / Theses on the topic 'MOLECULAR DYNAMCS'
Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles
Consult the top 50 dissertations / theses for your research on the topic 'MOLECULAR DYNAMCS.'
Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.
You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.
Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.
GABAS, FABIO. "IMPLEMENTATION OF SEMICLASSICAL THEORIES FOR SPECTROSCOPY." Doctoral thesis, Università degli Studi di Milano, 2019. http://hdl.handle.net/2434/612132.
Full textSargant, 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.
Full textDoig, Michael. "Molecular dynamics simulations of surface-active molecules under dynamic conditions found in engines." Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/17968.
Full textBaker, Joseph Lee. "Steered Molecular Dynamics Simulations of Biological Molecules." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/205416.
Full textWildman, Jack. "Molecular dynamics simulations of conjugated semiconducting molecules." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3261.
Full textPanesar, Kuldeep Singh. "Quantum molecular dynamics of guest molecules in supramolecular complexes." Thesis, University of Nottingham, 2009. http://eprints.nottingham.ac.uk/10741/.
Full textSeo, Youngmi. "Structure and Dynamic Properties of Interfacially Modified Block Copolymers from Molecular Dynamics Simulations." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1492628195548591.
Full textChen, Jen Hui. "Molecular Dynamics and Interactions in Liquids." Thesis, North Texas State University, 1985. https://digital.library.unt.edu/ark:/67531/metadc331452/.
Full textVaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.
Full textPalaiokostas-Avramidis, Michail. "Molecular dynamics simulations of small molecule permeation through lipid membranes." Thesis, Queen Mary, University of London, 2017. http://qmro.qmul.ac.uk/xmlui/handle/123456789/31859.
Full textGatchell, 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.
Full textAt the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 1: Submitted.
Åkesson, Patrik. "Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates." Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-103688.
Full textProject P25154-N20 "Hetero-epitaxy of organic-organic nanofibers"
Blackshaw, Kenneth Jacob. "Investigating the Molecular Choreography of Atmospherically Relevant Molecules: A Dynamics Study." W&M ScholarWorks, 2019. https://scholarworks.wm.edu/etd/1563899032.
Full textMitsari, Efstratia. "Guest-molecule dynamics and conductivity effects in carbon-based molecular solids." Doctoral thesis, Universitat Politècnica de Catalunya, 2016. http://hdl.handle.net/10803/397721.
Full textLos sistemas desordenados son muy comunes en nuestra vida cotidiana y su estudio tiene por tanto un impacto importante. Las fases sólidas más comunes son los vidrios estructurales (e.g. los vidrios típicos) en los que tanto los grados de libertad de orientación como de translación están desordenados. A bajas temperaturas (estado vítreo) el desorden es estático, mientras que a temperaturas más altas se alcanza un estado fluido viscoso, donde el desorden es dinámico (como en un líquido). Existen también otros sistemas sólidos, formados por moléculas, que pueden presentar diferentes tipos de desorden (estático o dinámico) debido a la gran variedad de los grados de libertad moleculares en comparación con los sólidos formados exclusivamente por átomos (ch.1). Así existen sólidos moleculares que presentan fases en los que las moléculas tienen movimientos de reorientación manteniendo invariables sus centros de masa (fases orientacionalmente desordenadas). Estas fases pueden estar formadas por moléculas pequeñas o por moléculas con forma globular, como la molécula de fulereno (C60). La baja conductividad eléctrica de los sólidos moleculares es debida a la localización de los electrones de valencia en cada molécula individual, de modo que el mecanismo principal de transporte de carga es el salto (''hopping'') de los electrones entre las moléculas. El tipo de desorden, y si el desorden es estático o dinámico, son factores que tienen un impacto importante en la conductividad del material. Esta tesis es un estudio experimental del desorden dinámico y de las propiedades de conducción en los sólidos moleculares, y está especialmente dirigida al estudio en materiales moleculares hidratados y en sistemas con fulereno. La técnica de caracterización que permite un estudio de la dinámica molecular y de la conductividad eléctrica de manera simultánea es la espectroscopia dieléctrica (ch. 2 y 3). La tesis presta también una especial atención al estudio de la influencia del agua en sistemas orgánicos moleculares, debido a la importancia en muchas aplicaciones, desde la textura de los alimentos, o la estabilidad de productos biotecnológicos, hasta la investigación de la función macromolecular en sistemas bioquímicos, en los que el agua de hidratación tiene un papel fundamental. Los sólidos de fulereno son sistemas sencillos para estudiar el impacto de especies moleculares heterogéneas en el interior de una matriz orgánica. Tanto los derivados higroscópicos como hidrofóbicos del fulereno se pueden obtener por funcionalización con grupos de oxígeno, como en el caso de la molécula de fullerenol (ch. 5). Esta tesis demuestra que las moléculas de agua tienen una dinámica orientacional muy variada y, además, que su presencia contribuye a la conductividad debido a los saltos de los protones a través de los diferentes niveles de hidratación de la superficie. Estos fenómenos se detectan también en otros materiales orgánicos, como es el caso de un colorante orgánico de la familia de la rodamina (ch. 4). En cuanto a la propia dinámica de las moléculas del fulereno, es conocido que la fase sólida de C60 tiene una transición orientacional orden-desorden. De forma paralela, se demuestra la existencia de transiciones similares en un derivado de C60 (oxC60, ch.5). Por último, se estudia también el desorden orientacional, estructural y dinámico, en un cristal mixto formado por C60 y 1,1,2-tricloroetano (ch.7).). En este sistema se observan dinámicas orientacionales asociadas a las conformaciones moleculares del tricloroetano, representando así un estudio sobre la dinámica de moléculas huéspedes intercaladas estructuralmente en una matriz de C60. Los resultados de esta tesis representan un primer paso para profundizar en el conocimiento de sólidos con fases desordenadas y para el progreso en sistemas más complicados y relevantes en el campo de la química y de la biología orgánica, o con posibles aplicaciones comerciales.
Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.
Full textStafford, Adam Paul. "The dynamics and molecular flexibility of liquid crystal molecules and their moieties." Thesis, University of Bristol, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.266883.
Full textBatchelor, Colin. "Molecular Rydberg dynamics." Thesis, University of Oxford, 2003. http://ora.ox.ac.uk/objects/uuid:46b5699b-1dcf-4860-8d76-09fc487a09d4.
Full textO'Mahony, John. "Molecular photodissociation dynamics." Thesis, University of Nottingham, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.277879.
Full textDocker, M. P. "Molecular photodissociation dynamics." Thesis, University of Nottingham, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378987.
Full textTarmyshov, Konstantin B. "Molecular dynamics simulations." Phd thesis, [S.l.] : [s.n.], 2007. https://tuprints.ulb.tu-darmstadt.de/787/1/000_pdfsam_PhD_thesis_-_All_-_LinuxPS2PDF.ps.pdf.
Full textLin, Jr-Hung. "Nonatomistic molecular dynamics /." Aachen : Shaker, 2008. http://d-nb.info/991265556/04.
Full textEpiphaniou, Nicholas. "Modelling of Dynamic Friction Across Solid Material Interfaces Using Molecular Dynamics Techniques." Thesis, Cranfield University, 2009. http://hdl.handle.net/1826/4458.
Full textOlsson, Gustaf D. "Fundamental Studies of Molecular Interactions in Complete Prepolymerization Mixtures of Molecularly Imprinted Polymers." Thesis, University of Kalmar, School of Pure and Applied Natural Sciences, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:hik:diva-2366.
Full textIn the present work, molecular dynamics simulations were used to evaluate the molecular interactions in prepolymerization mixtures, as occurring during production of molecularly imprinted polymers. The systems simulated were produced based on earlier studies for reference of results. Four systems were simulated in order to investigate the effect on molecular interactions based upon the choice of porogen (acetonitrile or chloroform) and proton transfers. The systems consisted of phenylalanine anilide as template, methacrylic acid as functional monomer, ethylene glycol dimethacrylate as crosslinker and 2,2’-azobis-(2-methylpropionitrile) as radical initiator, with either acetonitrile or chloroform as porogen. Trajectories from the simulations were evaluated through radial distribution function analysis, grid density analysis and hydrogen bond analysis to investigate molecular interactions and complex formations in the simulated complete prepolymerization mixtures. Focus was on functional monomer-template, crosslinker-template and template-template complex formations. The results showed that the porogen influences molecular interactions in complete prepolymerization mixtures. Formation of higher order complexes was confirmed in all of the systems involving all of the investigated molecular species in the prepolymerization mixtures. The results could also confirm the presence of previously observed complexes between functional monomer and template (2:1 and 1:1 stoichiometry) and the prevalence of template dimerization, as well as a high involvement of crosslinker in complex formation.
Wu, Tao. "Structure-function analysis of vascular tethering molecules using atomic force microscope." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/31844.
Full textCommittee Chair: Zhu, Cheng; Committee Member: Barry, Bridgette; Committee Member: Boyan, Barbara; Committee Member: McEver, Rodger; Committee Member: McIntire, Larry. Part of the SMARTech Electronic Thesis and Dissertation Collection.
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.
Full textCommittee 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.
Dong, Guangjiong. "Dynamics of molecules in pulsed optical lattices and its application to molecular optics." Thesis, Heriot-Watt University, 2003. http://hdl.handle.net/10399/428.
Full textHaas, Ole-Erich, Jean-Marc Simon, and Signe Kjelstrup. "Adsorption-desorption kinetics of H 2 molecules on graphite: a molecular dynamics study." Diffusion fundamentals 11 (2009) 29, S. 1-2, 2009. https://ul.qucosa.de/id/qucosa%3A13978.
Full textSimon, Jean-Marc, Ole-Erich Haas, Signe Kjelstrup, and Ramstad Astrid Lund. "Dynamical behaviour of H 2 molecules on graphite surface: a molecular dynamics study." Diffusion fundamentals 6 (2007) 37, S. 1-2, 2007. https://ul.qucosa.de/id/qucosa%3A14214.
Full textRogers, Christopher Reed. "A Comprehensive Integration and Analysis of Dynamic Load Balancing Architectures within Molecular Dynamics." DigitalCommons@USU, 2009. https://digitalcommons.usu.edu/etd/412.
Full textMunz, Marton. "Computational studies of protein dynamics and dynamic similarity." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:2fb76765-3e43-409b-aad3-b5202f4668b3.
Full textOguz, Cihan. "Control-oriented modeling of discrete configuration molecular scale processes applications in polymer synthesis and thin film growth /." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/19867.
Full textCommittee Chair: Gallivan, Martha A.; Committee Member: Hess, Dennis; Committee Member: Lee, Jay H.; Committee Member: Li, Mo; Committee Member: Ludovice, Pete.
Siavosh-Haghighi, Ali. "Topics in molecular dynamics." free to MU campus, to others for purchase, 2004. http://wwwlib.umi.com/cr/mo/fullcit?p3164542.
Full textCastelow, D. A. "Molecular dynamics of rods." Thesis, University of Cambridge, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.303841.
Full textSummerfield, Dean. "Studies of molecular dynamics." Thesis, University of Oxford, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.318460.
Full textCraig, Ian R. "Ring polymer molecular dynamics." Thesis, University of Oxford, 2006. http://ora.ox.ac.uk/objects/uuid:f3c37800-6fc7-4d8b-b135-94d94a7cf4e1.
Full textCai, Qiong. "Hybrid molecular dynamics simulation." Thesis, University of Edinburgh, 2007. http://hdl.handle.net/1842/10849.
Full textEdmunds, David. "Coarse-grained molecular dynamics." Thesis, Imperial College London, 2014. http://hdl.handle.net/10044/1/25112.
Full textZhang, Junfang. "Computer simulation of nanorheology for inhomogenous fluids." Australasian Digital Thesis Program, 2005. http://adt.lib.swin.edu.au/public/adt-VSWT20050620.095154.
Full textA thesis submitted in fulfilment of requirements for the degree of Doctor of Philosophy, Centre for Molecular Simulation, School of Information Technology, Swinburne University of Technology - 2005. Typescript. Bibliography: p. 164-170.
Waller, Mark Paul. "Experimental and theoretical studies of the electron distribution in weak molecular interactions." Thesis, The University of Sydney, 2006. https://hdl.handle.net/2123/28058.
Full textSanz-Navarro, Carlos F. "Atomistic interactions of clusters on surfaces using molecular dynamics and hyper molecular dynamics." Thesis, Loughborough University, 2002. https://dspace.lboro.ac.uk/2134/6814.
Full textJensen, 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.
Full textFischer, Michael, Jan Handt, and Rüdiger Schmidt. "Nonadiabatic quantum molecular dynamics with hopping. III. Photoinduced excitation and relaxation of organic molecules." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-151805.
Full textFreitas, Rodrigo Moura 1989. "Molecular simulation = methods and applications = Simulações moleculares : métodos e aplicações." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/278440.
Full textDissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin
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
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, apresentando a teoria e técnicas de simulação computacional para estudar transições de fase de primeira ordem com ênfase nas técnicas mais avançadas de calculo de energia livre (Reversible Scaling) e métodos de simulação de eventos raros (Forward Flux Sampling) usando a técnica de simulação atomística da Dinâmica Molecular. A evolução e melhora da e ciência destas técnicas e apresentada junto com aplicações a sistemas simples que permitem solução exata e também ao caso mais complexo da transição de fase Martenstica. Também apresentamos a aplicação de métodos numéricos no estudo do modelo de Pauling para o gelo. Nos desenvolvemos e implementamos um novo algoritmo para a criação e ciente de estruturas de gelo desordenadas. Este algoritmo de geração de cristais de gelo nos permitiu criar células de gelo Ih de tamanhos que não eram possíveis antes. Usando este algoritmo abordamos o problema de efeitos de tamanho finito não estudados anteriormente
Abstract: Due to the conceptual and technical advances being made in computational physics and computational materials science we have been able to tackle problems that were inaccessible a few years ago. In this dissertation we study the evolution of some of these techniques, presenting the theory and simulation methods to study _rst order phase transitions with emphasis on state-of-the-art free-energy calculation (Reversible Scaling) and rare event (Forward Flux Sampling) methods using the atomistic simulation technique of Molecular Dynamics. The evolution and efficiency improvement of these techniques is presented together with applications to simple systems that allow exact solution as well as the more the complex case of Martensitic phase transitions. We also present the application of numerical methods to study Pauling\'s model of ice. We have developed and implemented a new algorithm for efficient generation of disordered ice structures. This ice generator algorithm allows us to create ice Ih cells of sizes not reported before. Using this algorithm we address finite size effects not studied before
Mestrado
Física
Mestre em Física
Huang, Pengyu. "Multiscale Modelling of Dynamic Contact Angles for CO2-Water-Silica Systems." Thesis, The University of Sydney, 2019. http://hdl.handle.net/2123/20937.
Full textYimer, Yeneneh Yalew. "Molecular Ordering, Structure and Dynamics of Conjugated Polymers at Interfaces: Multiscale Molecular Dynamics Simulations." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1416796729.
Full textHenritzi, Patrick [Verfasser], Michael [Akademischer Betreuer] Vogel, and Bernd [Akademischer Betreuer] Stühn. "A Molecular Dynamics Simulation Study of Dynamic Processes in Molecular Glass-Forming Liquids / Patrick Henritzi. Betreuer: Michael Vogel ; Bernd Stühn." Darmstadt : Universitäts- und Landesbibliothek Darmstadt, 2014. http://nbn-resolving.de/urn:nbn:de:tuda-tuprints-40253.
Full textHenritzi, Patrick Verfasser], Michael [Akademischer Betreuer] [Vogel, and Bernd [Akademischer Betreuer] Stühn. "A Molecular Dynamics Simulation Study of Dynamic Processes in Molecular Glass-Forming Liquids / Patrick Henritzi. Betreuer: Michael Vogel ; Bernd Stühn." Darmstadt : Universitäts- und Landesbibliothek Darmstadt, 2014. http://d-nb.info/1110901534/34.
Full textJelinek, Bohumir. "Molecular dynamics simulations of metals." Diss., Mississippi State : Mississippi State University, 2008. http://library.msstate.edu/etd/show.asp?etd=etd-11072008-130216.
Full textGräfe, Stefanie. "Laser-control of molecular dynamics." [S.l. : s.n.], 2005. http://deposit.ddb.de/cgi-bin/dokserv?idn=976127016.
Full textVilfan, Andrej. "Collective dynamics of molecular motors." [S.l. : s.n.], 2000. http://deposit.ddb.de/cgi-bin/dokserv?idn=959980024.
Full text