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Thèses sur le sujet « Atomic and molecular modeling »

Auteur : Grafiati

Publié le 9 novembre 2024

Mis à jour le 25 juillet 2025

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1

Tuesday, Andrew J. "Modeling Atomic Defects in a Two-Dimensional Lennard-Jones Lattice Using Molecular Dynamics Simulations." University of Akron / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=akron1334579948.

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2

Ruscio, Jory Zmuda. "Molecular Modeling: Elucidation of Structure/Function Relationships of Proteins and DNA at the Atomic Resolution." Diss., Virginia Tech, 2007. http://hdl.handle.net/10919/27219.

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While experiments provide valuable information about biological molecules, current technology cannot yet monitor atomic fluctuations at relevant time scales. Theoretical computational simulations are able to model the appropriate interactions at atomic resolution. Computational techniques have become widely used for identifying interactions in biological systems. Such methods have proven quite accurate in their ability to reproduce experimental data and also in screening and predicting pertinent activities. Molecular modeling employs theoretical and computational techniques to elucidate biolog

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3

Hooshmand, Mohammad Shahriar. "Atomic-scale modeling of twinning in titanium and other HCP alloys." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1566143337320934.

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4

Shuaib, Mohammed Firas Elkheir. "Atomic Scale Modeling via Molecular Dynamics and Machine Learning of Na2O-V2O5-TeO2 Glass-Based Cathodes." Electronic Thesis or Diss., Limoges, 2025. http://www.theses.fr/2025LIMO0005.

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L’industrie mondiale de l’électricité évolue pour atteindre les objectifs de l’Accord de Paris d’ici 2050, en s’appuyant sur les énergies renouvelables et les technologies avancées de stockage. Les batteries à ions sodium (NIBs) apparaissent comme une alternative durable aux batteries à ions lithium (LIBs), limitées par les ressources en lithium. Cette thèse explore les moyens d’optimiser les NIBs en utilisant des techniques computationnelles pour relever leurs défis actuels.Bien que les LIBs aient transformé les appareils portables et les véhicules électriques, leur dépendance au lithium just

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5

Tang, Ming. "Atomic-scale biophysics modelling of type I collagen in the extracellular matrix." Thesis, Queensland University of Technology, 2019. https://eprints.qut.edu.au/124650/1/Ming_Tang_Thesis.pdf.

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This thesis explores the biophysics of collagen in the extracellular matrix under external stimuli, by performing cutting edge MD simulations. The obtained results provide significant insights into the design and manufacturing of artificial biomaterials for surgical tissue treatments, of collagen for regenerative medicine applications, and of gold nanoparticles for biomedical applications. The probed biophysical properties consist of the structural properties and the mechanical properties, where the mechanical properties of collagen are regulated by its structure at different levels of hierarc

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6

Marsh, R. J. "Kinematic modelling of non reactive and reactive collisions." Thesis, University of Sussex, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270740.

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7

Gao, D. "Modeling of adsorption and atomic force microscopy imaging of molecules on insulating surfaces." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1468925/.

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The study of atoms and molecules on bulk insulating surfaces is of critical importance to many fields of surface science including lubrication, and molecular electronics. I studied these systems by using a variety of theoretical methods to predict adsorption geometry, diffusion pathways, and film structure, and to interpret noncontact atomic force microscopy (NCAFM) data. I began by using molecular dynamics (MD) simulations to predict that Pd atoms deposited onto MgO(100) exhibit some transient mobility. They were initially able to move across the surface, but were eventually captured at an ad

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8

Mead, Robert Nielle. "Molecular dynamics modelling of the amorphous calcium silicate and titania silicate atomic-scale structure." Thesis, University of Kent, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.443767.

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9

Lerebourg, Christophe Jean-Yves Joel. "Development and modelling of a point source integrating cavity absorption meter (PSICAM)." Thesis, University of Plymouth, 2003. http://hdl.handle.net/10026.1/1712.

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The absorption coefficient is a fundamental parameter in understanding the underwater light field, for solving the Radiative Tranfer Equation and understanding/interpreting remotely sensed data from the ocean. Measuring the absorption coefficient is particularly complicated in coastal areas where the optical properties of the water body are the result of a complex mixture of dissolved and particulate components, but mainly because of the interfering effect that scattering has upon the measurements. A great variety of in situ instruments and laboratory techniques have been developed to measure

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10

Mallett, Michael John Disney. "An analytical and computer modelling study of atomic motion in fluids constrained by barriers." Thesis, University of Kent, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358039.

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11

Lawrence, A. J. "Modeling the Optical Response to a Near-Field Probe Tip from a Generalized Multilayer Thin Film." PDXScholar, 2015. https://pdxscholar.library.pdx.edu/open_access_etds/2328.

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The contrast mechanism in Kerr imaging is the apparent angle through which the plane of polarization is rotated upon reflection from a magnetic surface. This can be calculated for a well characterized surface given the polarization state of the incident light. As in traditional optical microscopy, the spatial resolution is limited by diffraction to roughly half the wavelength of the illumination light. The diffraction limit can be circumvented through the use of near-field scanning optical microscopy, in which the illumination source is an evanescent field at the tip of a tapered optical fiber

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12

Aubailly, Simon. "From coarse-grained to atomistic molecular modeling : how structure and dynamics shape intra-molecular communication and functional sites in proteins." Thesis, Orléans, 2017. http://www.theses.fr/2017ORLE2002/document.

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Dans cette thèse, nous nous sommes intéressés à la relation subtile qui existe entre lesstructures complexes des protéines et leurs fonctions encore plus raffinées que ces dernièreseffectuent. Basés sur deux descriptions différentes des protéines, à l’échelle de acide-aminé età l’echelle atomique, un de nos objectifs était de connecter des indicateurs structuraux calculésà partir de la topologie des protéines à des sites fonctionnels tels que les sites catalyiquesdans les enzymes. Un autre pan de la recherche de cette thèse était d’utiliser nos outils baséssur la structure et de mettre au poin

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13

Silaghi, Marius-Christian. "Ab initio Molecular Modelling of the Dealumination and Desilication Mechanisms of Relevant Zeolite Frameworks." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0930/document.

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Les zéolites, aluminosilicates cristallisés microporeux, sont largement utilisés en raffinage, en pétrochimie et en conversion de la biomasse. En raison du faible diamètre des micropores, limitations diffusionnelles et effets de confinement peuvent favoriser la formation de sous-Produits non désirés. L'introduction de mésopores par désalumination et/ou désilication ("zéolites hiérarchisées") peut diminuer ces phénomènes. Cependant, les mécanismes ces réactions restent méconnus à l'échelle moléculaire. Par calculs quantiques périodiques, au niveau de la théorie de la fonctionnelle de la densité

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14

Asiri, Yazeed. "Ab Initio and Semi-Empirical Calculations of Cyanoligated Rhodium Dimer Complexs." Digital Commons @ East Tennessee State University, 2017. https://dc.etsu.edu/etd/3177.

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Molecular modeling, using both ab initio and semi-empirical methods has been undertaken for a series of dirhodium complexes in order to improve the understanding of the nature of the chemical bonding in this class of homogeneous catalysts. These complexes, with carboxylamidate and carboxylate ligands, are extremely functional metal catalysts used in the synthesis of pharmaceuticals and agrochemicals. The X-ray crystallography shows anomalies in the bond angles that have potential impact on understanding the catalysis. To resolve these issues, minimum energy structures of several examples (e.g.

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15

Amarante, Adriano Moraes. "Desenvolvimento da microscopia de força química usando modelagem molecular." Universidade Federal de São Carlos, 2013. https://repositorio.ufscar.br/handle/ufscar/1169.

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Made available in DSpace on 2016-06-02T19:19:55Z (GMT). No. of bitstreams: 1 AMARANTE_Adriano_2013.pdf: 11925080 bytes, checksum: 6de5e4ba7ae233d30b78c7f1d927740a (MD5) Previous issue date: 2013-03-19<br>Universidade Federal de Sao Carlos<br>In this work was developed a prototype of a new nanobiosensor with molecular specificity through a study of theoretical models of Chemical Force Microscope. For the sensing were used molecular modeling techniques as well as experimental models of the functionalized Atomic Force Microscope tip with the Acetil co-A Carboxylase (ACC) attached. Specific and

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16

Bailly, Rémy. "Application de la dynamique moléculaire à plusieurs échelles au complexe hélicase : pontine/reptine." Thesis, Bordeaux, 2016. http://www.theses.fr/2016BORD0415/document.

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Pontine et Reptine constituent de nouvelles cibles thérapeutiques encore très méconnues à ce jour. Outre leur activité ATPase, les complexes multimériques de Pontine et Reptine ont été décrits comme des hélicases capables d’ouvrir les acides nucléiques. La modélisation moléculaire constitue un outil puissant pour l’étude des systèmes protéiques et c’est pourquoi une approche par docking et dynamique a été envisagée. Au vue de la taille d’un complexe à douze sous-unités, les simulations prenant en compte tous les atomes se sont avérées trop coûteuses en termes de puissance de calcul. Une approc

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17

Wang, Zhao. "Propriétés Electro-mécaniques des Nanotubes de Carbone." Phd thesis, Université de Franche-Comté, 2008. http://tel.archives-ouvertes.fr/tel-00352725.

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Le but de cette thèse était de modéliser la réponse mécanique de nanotubes de carbone à des champs électriques. Nous avons commencé par utiliser le potentiel AIREBO dans des simulations de dynamique moléculaire afin d'étudier l'élasticité non-linéaire et la limite de déformation en torsion de divers nanotubes, en fonction de leur longueur, rayon et chiralité. Nous trouvons notamment que le module d'Young effectif des tubes décroît d'autant plus vite que la chiralité est faible. D'autre part, nous montrons que la limite de l'énergie stockable par atome lors de la torsion d'un tube est d'autant

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18

Harczuk, Ignat. "Atomic decomposition of molecular properties." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-187168.

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In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning. These approximations are shown to be quite good inmany cases, and makes it possible to calculate linear and non-linear propertiesof large systems.The calculated molecular properties are decomposed into atomic propertiesusing the LoProp algorithm, which is a method only dependent on the overlapmatrix. This enables the expression of the molecular p

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19

Campbell, Ewen K. "Atomic polarisation in molecular photodissociation." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:d1fd3e32-62be-4154-880f-431ec6045baa.

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1) species show a preference for the MJ = ±1 sub-levels. For these bands the electronic alignment is very similar to that observed in the dissociation of OCS, indicating a similar mechanism, at least in the exit channel, is responsible for the polarisation in both systems.

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20

Arora, Bindiya. "Modeling of atomic systems for atomic clocks and quantum information." Access to citation, abstract and download form provided by ProQuest Information and Learning Company; downloadable PDF file, 159 p, 2009. http://proquest.umi.com/pqdweb?did=1654501311&sid=2&Fmt=2&clientId=8331&RQT=309&VName=PQD.

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21

Lee, Michael Vernon. "Development of Chemomechanical Functionalization and Nanografting on Silicon Surfaces." BYU ScholarsArchive, 2007. https://scholarsarchive.byu.edu/etd/1435.

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Progress in chemomechanical functionalization was made by investigating the binding of molecules and surface coverage on the silicon surface, demonstrating functionalization of silicon with gases by chemomechanical means, analyzing atomic force microscopy probe tip wear in atomic force microscopy (AFM) chemomechanical nanografting, combining chemomechanical functionalization and nanografting to pattern silicon with an atomic force microscope, and extending chemomechanical nanografting to silicon dioxide. Molecular mechanics of alkenes and alkynes bound to Si(001)-2x1 as a model of chemomechani

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22

Dullweber, Andreas. "Simulation of atomic and molecular complexes." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.624109.

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23

Fletcher, James. "Studies of atomic and molecular cations." Thesis, University College London (University of London), 2014. http://discovery.ucl.ac.uk/1420899/.

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Atomic and molecular cations have the potential to strongly influence a number of industrial, atmospheric and interstellar environments in which they are expected to be present. As a result, information on the generation and reactivity of positively charged species is invaluable when attempting to model and understand the physical and chemical processes taking place in such surroundings. This thesis reports a number of experimental investigations of the formation and reactivity of atomic and molecular cations. Firstly, a detailed study of the electron ionisation of sulphur dioxide (SO2) is pre

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24

Bailey, Stephen Malcolm William. "Relativistic atomic photoionization." Thesis, Queen's University Belfast, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.387976.

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25

Cisneros, Armas David Alejandro. "Molecular assemblies observed by atomic force microscopy." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2007. http://nbn-resolving.de/urn:nbn:de:swb:14-1182777560689-53566.

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We use time-lapse AFM to visualize collagen fibrils self-assembly. A solution of acid-solubilized collagen was injected into the AFM fluid cell and fibril formation was observed in vitro. Single fibrils continuously grew and fused with each other until the supporting surface was completely covered by a nanoscopically well-defined collagen matrix. Laterally, the fibrils grew in steps of ~4 nm suggesting a two-step mechanism. In a first step, collagen molecules associated together. In the second step, these molecules rearranged into a structure called a microfibril. High-resolution AFM topograph

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26

Zolotaryuk, Yaroslav. "Nonlinear dynamics of molecular and atomic chains." Thesis, Heriot-Watt University, 1998. http://hdl.handle.net/10399/638.

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27

Hussein, M. I. A. "Photoelectron spectroscopy of atomic and molecular oxygen." Thesis, University of Reading, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.356131.

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28

Sochi, T. "Atomic and molecular aspects of astronomical spectra." Thesis, University College London (University of London), 2012. http://discovery.ucl.ac.uk/1369696/.

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In the first section of this thesis, we present the atomic part of our investigation. A C2+ atomic target was prepared and used to generate theoretical data required in the investigation of recombination lines that arise from collisions between electrons and ions in thin plasma found in planetary nebulae and other astrophysical objects. The R-matrix method of electron scattering theory was used to describe the C2+ plus electron system. Theoretical data concerning bound and autoionizing states were generated in the intermediate-coupling approximation by R-matrix and Autostructure codes and comp

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29

Quadrini, Fabio. "Atomic angular momentum polarization in molecular photodissociation." Thesis, University of Oxford, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.670158.

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30

Undurti, Sainadh. "`Attoclock' experiments on atomic and molecular hydrogen." Thesis, Griffith University, 2018. http://hdl.handle.net/10072/381373.

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The current thesis aims at benchmarking strong- eld physics with the help of precision measurements performed on the simplest atomic (H) and molecular (H2) systems. The importance of H in validating strong- eld models is demonstrated through the rst set of experimental data. It aims at calibrating the absolute Carrier-envelope phase (CEP) of few-cycle laser pulses using H against complete ab initio solution of the three dimensional time-dependent Schr odinger equation (3D-TDSE). Subsequent set of measurements with noble gases against widely used strong- eld models based on single-active elect

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31

Seiser, Bernhard Josef. "Topologically close-packed phase prediction in Ni-based superalloys : phenomenological structure maps and bond-order potential theory." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:4298ebde-4b32-4dcc-b294-649493f9146c.

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Single crystal nickel-based superalloys are used in modern gas turbines because of their remarkable resistance to creep deformation at elevated temperatures, which is ensured by the addition of significant amounts of refractory elements. Too high concentrations of refractory elements can lead to the formation of topologically-close packed (TCP) phases during exposure to conditions of high temperature and stress which result in the degradation of the creep properties. The traditional methods for predicting the occurrence of TCP phases in Ni-based superalloys have been based on the PHACOMP and n

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32

McAlinden, Mary Trea. "Atomic collisions involving positrons." Thesis, Queen's University Belfast, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.317480.

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33

Smeu, Manuel. "Quantum transport modeling of atomic nanostructures on silicon." Thesis, McGill University, 2012. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=107818.

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Surface effects can adversely influence the performance of a nanoelectronic device,but may also lead to new functionality. The focus of this thesis is to theoreticallystudy the role of surfaces in nanoelectronics. Our theoretical analysis is from atomicfirst principles achieved by combining density functional theory with the Keldyshnonequilibrium Green's function approach. This technique allows for all atoms in asystem to be treated on an equal footing without any phenomenological parameters.The first part of the thesis considers conduction through a molecule with no substrateto illustrate the

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34

Mikaberidze, Alexey. "Atomic and molecular clusters in intense laser pulses." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2011. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-71087.

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We have investigated processes of ionization, energy absorption and subsequent explosion of atomic and molecular clusters under intense laser illumination using numerical as well as analytical methods. In particular, we focused on the response of composite clusters, those consisting of different atomic elements, to intense light pulses. Another major theme is the effect of the molecular structure of clusters on their Coulomb explosion. The action of intense laser pulses on clusters leads to fundamental, irreversible changes: they turn almost instantaneously into nanoplasmas and subsequently d

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35

Sponseller, Daniel Ray. "Molecular Dynamics Study of Polymers and Atomic Clusters." Thesis, George Mason University, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10685723.

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<p> This dissertation contains investigations based on Molecular Dynamics (MD) of a variety of systems, from small atomic clusters to polymers in solution and in their condensed phases. The overall research is divided in three parts. First, I tested a new thermostat in the literature on the thermal equilibration of a small cluster of Lennard-Jones (LJ) atoms. The proposed thermostat is a Hamiltonian thermostat based on a logarithmic oscillator with the outstanding property that the mean value of its kinetic energy is constant independent of the mass and energy. I inspected several weak-couplin

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36

Johansson, Pia. "Ultrafast Spectroscopy of Atomic and Molecular Quantum Dynamics." Doctoral thesis, Stockholm : Department of Physics, Stockholm University, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1252.

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37

Fulton, Ray. "Atomic and molecular manipulation in pulsed optical fields." Thesis, Heriot-Watt University, 2006. http://hdl.handle.net/10399/125.

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38

Braga, J. P. "Adiabatic and non-adiabatic atomic and molecular collisions." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.375146.

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39

Wang, Liang-Guo. "Studies of Rydberg atomic xenon and molecular hydrogen /." The Ohio State University, 1986. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487323583622812.

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40

Dahlberg, Martin. "Molecular Modeling of Cardiolipin /." Stockholm : Department of Materials and Environmental Chemistry (MMK), Stockholm University, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-37613.

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Diss. (sammanfattning) Stockholm : Stockholms universitet, 2010.<br>At the time of the doctoral defense, the following paper was unpublished and had a status as follows: Paper 3: Submitted. Härtill 4 uppsatser.

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41

Lovrić, Josip. "Molecular modeling of aerosols." Thesis, Lille 1, 2017. http://www.theses.fr/2017LIL10080/document.

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Cette thèse est une étude, au niveau moléculaire, par des méthodes de simulation numérique, des propriétés des aérosols organiques, notamment des aérosols marins, et de leur interaction avec des espèces présentes dans l’atmosphère. L’organisation de la matière organique au sein de ces aérosols joue un rôle fondamental pour leurs propriétés optiques, chimiques et leur rôle comme noyau de condensation pour les nuages.Dans une première partie, on présente contexte atmosphérique et les méthodes de dynamique moléculaire classique et les méthodes mixtes quantique/classique utilisées pour simuler ces

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42

Plimmer, Mark David. "Laser spectroscopy of atomic systems." Thesis, University of Oxford, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.329991.

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43

Thomas, Malcolm. "Electron scattering by atomic oxygen." Thesis, Queen's University Belfast, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.337031.

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44

Harris, M. "Collisional effects in atomic spectra." Thesis, University of Newcastle Upon Tyne, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.352727.

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45

Docker, M. P. "Molecular photodissociation dynamics." Thesis, University of Nottingham, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378987.

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46

Seda, Kin. "Collisional depolarization of the atomic Cs 6s²S_1/2-10s²S_3/2,9d²D_5/2 transition with argon buffer gas." Connect to this document online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=miami1119285688.

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Thesis (Master of Science)--Miami University, Dept. of Physics, 2005.<br>Title from first page of PDF document. Document formatted into pages; contains [1], ???, ??? p. : ill. Includes bibliographical references (p. Xx-Xx).

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47

Messina, Luca. "Multiscale modeling of atomic transport phenomena in ferritic steels." Doctoral thesis, KTH, Reaktorfysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-177525.

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Defect-driven transport of impurities plays a key role in the microstructure evolution of alloys, and has a great impact on the mechanical properties at the macroscopic scale. This phenomenon is greatly enhanced in irradiated materials because of the large amount of radiation-induced crystal defects (vacancies and interstitials). For instance, the formation of nanosized solute clusters in neutron-irradiated reactor pressure vessel (RPV) ferritic steels has been shown to hinder dislocation motion and induce hardening and embrittlement. In Swedish RPV steels, this mechanical-property degradation

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48

Itckovich, Aleksei A., and Boris Bokstein. "Computer modeling of atomic clusters formation in grain boundaries." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-198246.

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49

Itckovich, Aleksei A., and Boris Bokstein. "Computer modeling of atomic clusters formation in grain boundaries." Diffusion fundamentals 24 (2015) 25, S. 1-2, 2005. https://ul.qucosa.de/id/qucosa%3A14536.

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50

Zhao, Zengxiu. "Atomic and molecular dynamics in ultrashort intense laaser fields /." Search for this dissertation online, 2005. http://wwwlib.umi.com/cr/ksu/main.

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