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Dissertations / Theses on the topic 'Ab initio molecular dynamics. DFT'

Author: Grafiati

Published: 21 December 2024

Last updated: 31 July 2025

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1

Rey, Jérôme. "Mechanisms and kinetics of alkenes isomerization and cracking in chabazite zeolite quantified by constrained ab initio molecular dynamics." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSEN049.

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Les catalyseurs d’hydrocraquage et d’hydroisomérization sont bifonctionnels, avec une fonction hydro-déshydrogénante et une fonction acide, une zéolithe protonée, pour isomériser et craquer les alcènes. Par dynamique moléculaire ab initio avancée, et avec prise en compte explicite des effets thermiques (300 – 500 K), nous avons étudié les mécanismes d’isomérisation et de craquage d’alcènes C7 dans la zéolithe chabazite dans le but d’obtenir des constantes de vitesse fiables et d’interpréter la distribution des produits.Par la méthode blue moon, nous avons établi les premiers profils d’énergie

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2

Das, S. "Theoretical investigation on structure and reactivity properties of molecule and metal clusters: a conceptual DFT and Ab initio molecular dynamics approach." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2015.

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3

Failali, Abdelmounaim. "Molecular modeling of organic phases after plutonium extraction." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR002.

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Après son séjour au sein d'un réacteur nucléaire, le combustible contient encore une quantité importante de matières valorisables qu’il est intéressant de récupérer, à savoir le plutonium et l'uranium.La récupération et la purification de ces actinides sont réalisées à l'aide d'un procédé hydrométallurgique appelé PUREX (Plutonium Uranium Recovering by Extraction), basé sur les techniques d'extraction liquide-liquide. Ce procédé nécessite l'utilisation d'une molécule spécifique pour extraire Pu et U, le phosphate de tri-n-butyle TBP. Les N, N-dialkylamides (monoamides) sont considérés comme un

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4

Cheik, Njifon Ibrahim. "Modélisation des modifications structurales, électroniques et thermodynamiques induites par les défauts ponctuels dans les oxydes mixtes à base d'actinides (U,Pu)O2." Thesis, Aix-Marseille, 2018. http://www.theses.fr/2018AIXM0356/document.

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(U,Pu)O2 (aussi appelé MOX) est actuellement utilisé comme combustible dans les réacteurs nucléaires à eau pressurisée (REP) avec une teneur massique en Pu d’environ 10 %. Il est également envisagé comme combustible de référence pour les réacteurs à neutrons rapides à caloporteur sodium, avec une teneur massique en Pu d’environ 25 %. En conditions opérationnelles, (U,Pu)O2 est soumis à des réactions de fission qui génèrent une grande quantité de défauts et de produits de fission. Par migration, ces défauts et produits de fission gazeux peuvent s'agréger en nano-cavités, dislocations et bulles

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5

Eklund, Robert. "Computational Analysis of Carbohydrates : Dynamical Properties and Interactions." Doctoral thesis, Stockholm : Department of Organic Chemistry, Stockholm University, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-538.

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6

Rasim, Karsten. "Conductivité protonique et structures locales par simulations ab initio d'oxydes utilisés comme électrolyte dans les piles à combustible." Phd thesis, Université de Nantes, 2011. http://tel.archives-ouvertes.fr/tel-00983483.

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Cette thèse porte sur une étude de matériaux oxydes fortement désordonnés de type Brownmillerite et présentant diverses substitutions. Les aspects les plus étudiés sont la conductivité protonique des phases hydratées ainsi que les propriétés structurales des composés anhydres. L'étude repose majoritairement sur des calculs de type DFT (réalisés de manière statique à 0 K et à température élevée en utilisant la dynamique moléculaire ab initio). Elle est complétée de mesures XANES (spectroscopie d'absorption des rayons X) qui ont permi de confirmer certains résultats issus des calculs DFT. Ces ap

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7

Caussé, Maélie. "Étude de quelques propriétés de superhydrures à haute pression et à haute température." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF041.

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Ces dix dernières années, une nouvelle chimie de l'hydrogène avec les métaux a été observée sous hautes pressions. Des composés très riches en hydrogène, appelés superhydrures, se forment dans le domaine des 100 GPa. Certaines propriétés remarquables de ces composés ont été mises en évidence comme une supraconductivité BCS à très haute température critique, dans le superhydrure de lanthane (LaH₁₀) avec un sous-réseau en cages d'hydrogène et une supraconductivité à -23° C. Une question très actuelle est de savoir si de tels composés peuvent être stables à pression ambiante et la piste des hydru

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8

Halbert, Stéphanie. "Étude du comportement dynamique de systèmes catalytiques greffés sur silice." Phd thesis, Université Montpellier II - Sciences et Techniques du Languedoc, 2013. http://tel.archives-ouvertes.fr/tel-01005016.

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Ce mémoire présente une méthodologie théorique pour comprendre l'origine de différence de comportement dynamique de complexes alkylidènes, catalyseurs de type Schrock de la métathèse des oléfines, greffés un support de silice amorphe. Dans un travail antérieur, les différences entre les valeurs de l'anisotropie de déplacement chimique (CSA) obtenues par des mesures de RMN du solide et celles estimées par le calcul pour des systèmes figés avaient conduit à suggérer des régimes dynamiques différents pour ces complexes, certains étant proposés comme immobiles, d'autres comme mobiles. Dans le prem

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9

Eliah, Dawod Ibrahim. "Structural integrity of highly ionized peptides." Thesis, Uppsala universitet, Molekyl- och kondenserade materiens fysik, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-387886.

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In order to understand the behaviour and function of proteins, their three dimensional structure needs to be known. Determination of macro-molecules’ structures is done using X-ray diffraction or electron microscopy, where the resulting diffraction pattern is used for molecular reconstruction. These methods are however limited by radiation damage.The aim of this work is to study radiation damage of peptides in proteins using computer simulations. Increased understanding of the atomic and molecular dynamics can contribute to an improvement of the method ofimaging biological molecules. To be abl

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10

Cheik, Njifon Ibrahim. "Modélisation des modifications structurales, électroniques et thermodynamiques induites par les défauts ponctuels dans les oxydes mixtes à base d'actinides (U,Pu)O2." Electronic Thesis or Diss., Aix-Marseille, 2018. http://www.theses.fr/2018AIXM0356.

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(U,Pu)O2 (aussi appelé MOX) est actuellement utilisé comme combustible dans les réacteurs nucléaires à eau pressurisée (REP) avec une teneur massique en Pu d’environ 10 %. Il est également envisagé comme combustible de référence pour les réacteurs à neutrons rapides à caloporteur sodium, avec une teneur massique en Pu d’environ 25 %. En conditions opérationnelles, (U,Pu)O2 est soumis à des réactions de fission qui génèrent une grande quantité de défauts et de produits de fission. Par migration, ces défauts et produits de fission gazeux peuvent s'agréger en nano-cavités, dislocations et bulles

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11

Pezzotti, Simone. "DFT-MD simulations and theoretical SFG spectroscopy to characterize H-Bonded networks at aqueous interfaces : from hydrophobic to hydrophilic environments Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions What the Diffuse Layer (DL) Reveals in Non-Linear SFG Spectroscopy 2D H-Bond Network as the Topmost Skin to the Air-Water Interface Combining ab-initio and classical molecular dynamics simulations to unravel the structure of the 2D-HB-network at the air-water interface 2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations Spectroscopic BIL-SFG Invariance Hides the Chaotropic Effect of Protons at the Air-Water Interface Molecular hydrophobicity at a macroscopically hydrophilic surface Graph theory for automatic structural recognition in molecular dynamics simulations DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment". Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLE008.

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Améliorer notre connaissance de la structure de l'eau dans l'environnement spécial offert par une interface est essentiel pour la compréhension de nombreux phénomènes naturels et applications technologiques. Pour révéler cette structure interfaciale de l'eau, des techniques capables de fournir des informations microscopiques, de manière sélective, pour cette couche interfaciale (BIL) sont nécessaires. Dans le présent travail de thèse, nous avons donc étudié les interfaces aqueuses au niveau moléculaire, en couplant la modélisation théorique à partir de simulations DFT-MD avec les spectroscopie

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12

Mohamed, Fawzi Roberto. "Advanced methods in Ab-initio molecular dynamics /." Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16893.

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13

Marzari, Nicola. "Ab-initio molecular dynamics for metallic systems." Thesis, University of Cambridge, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.285270.

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14

Kochman, Michal. "Ab initio simulations of reactions occurring in molecular crystals." Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/8906.

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Although the solid state may not usually be thought of as an environment suitable for chemical reactions under mild conditions, a growing number of organic compounds are known to undergo interesting and, in many cases, practically useful chemistry in the molecular crystal phase. Of particular interest are photochemical reactions occurring in molecular crystals, which possess a number of characteristic features that make them attractive to study using the methods of theoretical chemistry. Firstly, molecular packing and steric effects strongly influence the mechanistic course of reactions in the

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15

Creazzo, Fabrizio. "Oxygen evolution reaction at cobalt oxides/water interfaces : heterogeneous electrocatalysis by DFT-MD simulations & metadynamics Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts Ionic Diffusion and Proton Transfer in Aqueous Solutions under an Electric Field: State-of-The-Art Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field DFT-MD of the (110)-Co 3 O 4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment Enhanced conductivity of water at the electrified air–water interface: a DFT-MD characterization Ions tune interfacial water structure and modulate hydrophobic interactions at silica surfaces." Thesis, université Paris-Saclay, 2020. http://www.theses.fr/2020UPASE012.

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Dans cette thèse, des simulations DFT-MD couplées à des techniques inno-vantes de métadynamique, sont appliquées pour acquérir une compréhensionglobale des interfaces aqueuses d'oxyde de cobalt Co3O4 et CoO(OH) dansla catalyse de la réaction d'évolution de l'oxygène (OER), et ainsi éventuellement aider à la conception de nouveaux catalyseurs basés sur des matériaux non précieux, un domaine clé de la recherche scientifique et technologique, particulièrement important pour l'économie de l'hydrogène, pour les technologies vertes dans une période de temps avec une demande toujours plus croissantee

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16

Del, Fré Samuel. "Études théoriques de la photodésorption d'analogues de glaces moléculaires interstellaires : application au monoxyde de carbone." Electronic Thesis or Diss., Université de Lille (2022-....), 2024. http://www.theses.fr/2024ULILR039.

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Des quantités inhabituelles de molécules en phase gazeuse sont détectées dans les régions froides (environ 10 K) du milieu interstellaire (ISM), principalement attribuées à la désorption non thermique de molécules depuis les glaces déposées sur les grains de poussière. En particulier, la désorption induite par les rayons ultraviolets du vide (photodésorption VUV) est considérée comme étant une voie de désorption majoritaire dans les régions de l'ISM dominées par les photons. Les investigations expérimentales ont révélé que dans les glaces pures de monoxyde de carbone (CO), espèce omniprésente

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17

Sahli, Beat. "Ab initio molecular dynamics simulation of diffusion in silicon /." Zürich : ETH, 2006. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=16888.

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18

Sahli, Beat. "Ab initio molecular dynamics simulation of diffusion in silicon /." Konstanz : Hartung-Gorre, 2007. http://www.loc.gov/catdir/toc/fy0804/2007481782.html.

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19

Watson, Stuart. "Structural relaxation at defects by Ab initio molecular dynamics." Thesis, University of Oxford, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.320648.

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20

Walker, Brent Graham. "Ab initio molecular dynamics studies of liquid metal surfaces." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615985.

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21

Laino, Teodoro. "Multigrid QM/MM approaches in ab initio molecular dynamics." Doctoral thesis, Scuola Normale Superiore, 2006. http://hdl.handle.net/11384/85799.

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22

Au, Yat-yin. "Ab initio calculations : an extension of Sankey's method /." Hong Kong : University of Hong Kong, 1999. http://sunzi.lib.hku.hk/hkuto/record.jsp?B21482706.

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23

Luo, Ye. "Ab initio molecular dynamics of water by quantum Monte Carlo." Doctoral thesis, SISSA, 2014. http://hdl.handle.net/20.500.11767/3896.

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The chapter 2, we deal with the challenge b). It focuses on the variational Monte Carlo (VMC) and the wavefunction optimization methods based on VMC. The performance of different methods are displayed through the op- timization of the Jastrow factor in our test case Beryllium dimer and the efficiency is improving surprisingly during the evolution of these methods. In chapter 3, we focus on the challenge a). It describes the wavefunc- tion ansatz used by our simulation. In this thesis, we introduce the atomic hybrid orbitals which significantly increas

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24

Li, Hongfei. "Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory." Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/274924.

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Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs). The continuous scaling of CMOS has brought the Si MOSFET to its physical technology limit and the replacement of Si channel with Ge channel is required. However, the performance of Ge MOSFETs suffers from Ge/oxide interface quality and reliability problems, which originates from the charge traps and defect states in the oxide or at the Ge/oxide interface. The sub-oxide layers composed of GeII states at the

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25

區逸賢 and Yat-yin Au. "Ab initio calculations: an extension of Sankey's method." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1999. http://hub.hku.hk/bib/B31222195.

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26

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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27

Li, Ming, and 李銘. "Some AB initio studies of positron annihilation in semiconductors." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 1998. http://hub.hku.hk/bib/B31238919.

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Li, Ming. "Some AB initio studies of positron annihilation in semiconductors /." Hong Kong : University of Hong Kong, 1998. http://sunzi.lib.hku.hk/hkuto/record.jsp?B20128496.

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29

Spura, Thomas [Verfasser]. "Ab initio path integral molecular dynamics : theory and applications / Thomas Spura." Paderborn : Universitätsbibliothek, 2015. http://d-nb.info/1078666504/34.

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30

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

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31

Tocci, G. "Realistic modelling of water/solid interfaces from ab initio molecular dynamics." Thesis, University College London (University of London), 2014. http://discovery.ucl.ac.uk/1457448/.

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Water/solid interfaces are of utmost importance to a number of technological processes. Theoretical studies, based on ab initio approaches are suitable to unveil processes occurring at water/solid interfaces and can therefore be instrumental to delineate guidelines to improve the efficiency of these processes. In this thesis we study several systems of current interest using ab initio methods based on density functional theory (DFT). By going often beyond the use of standard DFT methods and approximations we have provided insights into processes occurring at water/solid interfaces under ambien

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32

Pires, Marcelo da Silva. "Dinâmica molecular e cálculos ab initio em moléculas, nanocones de carbono e agregados de água." reponame:Repositório Institucional da UFC, 2009. http://www.repositorio.ufc.br/handle/riufc/12928.

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PIRES, Marcelo da Silva. Dinâmica molecular e cálculos ab initio em moléculas, nanocones de carbono e agregados de água. 2009. 95 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2009.<br>Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-06-23T20:42:04Z No. of bitstreams: 1 2009_dis_mspires.pdf: 6865198 bytes, checksum: 5e8a1e933acef9d9453a7b24155a31de (MD5)<br>Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-06-23T21:05:27Z (GMT) No. of

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33

Altschäffel, Jan [Verfasser]. "Ab initio molecular dynamics simulations of molecular scattering from metal(111) surfaces / Jan Altschäffel." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2021. http://nbn-resolving.de/urn:nbn:de:gbv:7-21.11130/00-1735-0000-0008-58F1-5-3.

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34

Gambino, Davide. "Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics." Thesis, Linköpings universitet, Teoretisk Fysik, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-129555.

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Transition metal nitrides (TMNs) refractory ceramic materials are widely employed as wear-resistant protective coatings in industrial machining as well as diffusion barriers inhibiting migration of metal impurities from the interconnects to the semiconducting region of electronic devices. TiN is the prototype of this class of materials and the most studied among TMNs. However, also for this system, a complete picture of the migration processes occurring at the atomic scale is still lacking. In this work I investigate the stability of Ti vacancy configurations and corresponding migration rates

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35

More, Joshua N. "Algorithms and computer code for ab initio path integral molecular dynamics simulations." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:b8ca7471-21e3-4240-95b1-8775e5d6c08f.

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This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear quantum effects in ab initio electronic structure calculations of condensed phase systems. This software has an implementation of estimators used to calculate a wide range of static and dynamical properties and of state-of-the-art techniques used to increase the computational efficiency of path integral simulations. i-PI has been designed in a highly modular fashion, to ensure that it is as simple as possible to develop and implement new algorithms to keep up with the research frontier, and so th

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Pires, Marcelo da Silva. "DinÃmica molecular e cÃlculos ab initio em molÃculas, nanocones de carbono e agregados de Ãgua." Universidade Federal do CearÃ, 2009. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=3655.

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Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico<br>A presente dissertaÃÃo insere-se no escopo da NanociÃncia e da Nanotecnologia, que tÃm como objeto de estudo sÃo sistemas (nanoestruturas, nanopartÃculas, nanoagregados, etc.) com dimensÃes caracterÃsticas no intervalo 1{100 nm (1nm = 10ÂA). Nela sao investigadas: (a) propriedades estruturais de nanocestas moleculares de carbono e sua interaÃÃo com o aminoÃcido L-alanina; (b) a interaÃÃo entre nanocones de carbono anin- hados; e (c) a transiÃÃo estrutural dependente da temperatura de agregados de Ãgua. Os nanosistemas foram estud

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Cassone, Giuseppe. "Ab initio molecular dynamics simulations of H-bonded systems under an electric field." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066061/document.

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Malgré le mécanisme de base du transport protonique (PT) dans l'eau ait été proposé en 1806, à ce jour il n'existe pas de théorie complète qui décrive la protolyse. Ce phénomène est à la base du fonctionnement des batteries à hydrogène et de nombreux processus biologiques. Grâce à la technique de dynamique moléculaire Car-Parrinello (CPMD) et à l'aide de l'application d'un champ electrique (EF), une partie de cette thèse a été consacrée à l'étude du PT dans deux phase de la glace: la phase Ih et sa contrepartie ferroélectrique, la glace XI. Certains mécanismes ont été révélés: le rôle joué par

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38

Koči, Love. "Studies of Material Properties using Ab Initio and Classical Molecular Dynamics." Doctoral thesis, Uppsala universitet, Kondenserade materiens teori (Fysik IV), 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8626.

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In this thesis, material properties have been examined under extreme conditions in computer-based calculations. The research on iron (Fe), nickel (Ni), and ferropericlase (Mg1-xFexO) are not only important for our understanding of the Earth, but also for an improved knowledge of these materials per se. An embedded-atom model for Fe demonstrated to reproduce properties such as structure factors, densities and diffusion constants, and was employed to evaluate temperature gradients at Earth core conditions. A similar interaction together with a two-temperature method was applied for the analysis

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Cassone, Giuseppe. "Ab initio molecular dynamics simulations of H-bonded systems under an electric field." Electronic Thesis or Diss., Paris 6, 2016. http://www.theses.fr/2016PA066061.

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Malgré le mécanisme de base du transport protonique (PT) dans l'eau ait été proposé en 1806, à ce jour il n'existe pas de théorie complète qui décrive la protolyse. Ce phénomène est à la base du fonctionnement des batteries à hydrogène et de nombreux processus biologiques. Grâce à la technique de dynamique moléculaire Car-Parrinello (CPMD) et à l'aide de l'application d'un champ electrique (EF), une partie de cette thèse a été consacrée à l'étude du PT dans deux phase de la glace: la phase Ih et sa contrepartie ferroélectrique, la glace XI. Certains mécanismes ont été révélés: le rôle joué par

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40

Ardèvol, Grau Albert. "Study of molecular mechanisms in glycoside hydrocases and transferases by ab initio molecular dinyamics." Doctoral thesis, Universitat Autònoma de Barcelona, 2012. http://hdl.handle.net/10803/83945.

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Carbohydrates had historically been associated to two biological functions: energy storage and structural support. However, in the last decades, new complex structures of oligosaccharides have been found to play vital roles in many biological processes, such as signal transduction, immune response, cell differentiation and cancer development, among others. Advances in the functional understanding of carbohydrate-protein interactions represented a breakthrough in the field of glycobiology and glycochemistry, opening a new branch of potential therapeutic targets (carbohydrate acting enzymes), g

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Sulpizi, Marialore. "Ab initio studies of targets for pharmaceutical intervention." Doctoral thesis, SISSA, 2001. http://hdl.handle.net/20.500.11767/4280.

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In this thesis we further explore the capability of first principle methods to provide insights on drug/target interactions in different contexts. In the first part of this work, we address the issue whether OFT methods can be used as a potential tool for drug-screening. First principle calculations are particularly interesting for screening the energetics of drug/target interactions, as they do not involve the painstaking procedure of developing each set of new parameters for each novel drug. In this context, we use ab initio_ methods as a novel tool to determine a scoring function in a

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Suter, James Lewis. "Ab initio molecular dynamics investigation of 2:1 smectite clay systems and atomic charges." Thesis, University of Cambridge, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615007.

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Amorim, Edgard Pacheco Moreira. "Propriedades mecânicas e eletrônicas de nanofios de cobre e ouro." [s.n.], 2010. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277683.

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Orientador: Edison Zacarias da Silva<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin<br>Made available in DSpace on 2018-08-16T08:28:05Z (GMT). No. of bitstreams: 1 Amorim_EdgardPachecoMoreira_D.pdf: 19996179 bytes, checksum: a823584c3d800f79a9801386e5274f1f (MD5) Previous issue date: 2010<br>Resumo: A necessidade de ampliar a capacidade de processamento computacional produziu um intenso esforço científico e tecnológico para produzir circuitos eletrônicos cada vez menores. Recentemente, resultados experimentais e teóricos estabeleceram que nanofios

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Rojas-Cervellera, Víctor. "Ab initio molecular dynamics study of thiolate-protected gold clusters and their interaction with biomolecules." Doctoral thesis, Universitat Politècnica de Catalunya, 2015. http://hdl.handle.net/10803/317382.

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Thiolate monolayer-protected gold clusters (AuMPCs) are being used in various biological and biomedical applications due to their unique physical and chemical properties. The fact that gold-sulphur bonds are very stable enables the binding of biomolecules in the surface of gold clusters through a cysteine, an amino acid that contains a thiol group (SH). Specific AuMPCs-peptide conjugates can cross the blood-brain barrier without altering its integrity, opening the door for the treatment of pathologies related to the central nervous system, such as Alzheimer or Parkinson. Moreover, AuMPCs repre

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Dsouza, Raison [Verfasser], and Martin [Akademischer Betreuer] Eckstein. "Revealing key modes in photoprocesses using Ab Initio molecular dynamics / Raison Dsouza ; Betreuer: Martin Eckstein." Hamburg : Staats- und Universitätsbibliothek Hamburg, 2019. http://d-nb.info/1197801200/34.

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Adriaanse, Christopher John. "Computation of adiabatic and vertical ionisation energies of aqueous anions using ab initio molecular dynamics." Thesis, University of Cambridge, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.609155.

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Kecik, Deniz. "Ab Initio Design Of Novel Magnesium Alloys For Hydrogen Storage." Master's thesis, METU, 2008. http://etd.lib.metu.edu.tr/upload/12609722/index.pdf.

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A candidate hydrogen storing material should have high storage capacity and fast dehydrogenation kinetics. On this basis, magnesium hydride (MgH2) is an outstanding compound with 7.66 wt % storage capacity, despite its slow dehydriding kinetics and high desorption temperature. Therefore in this study, bulk and surface alloys of Mg with improved hydrogen desorption characteristics were investigated. In this respect, formation energies of alloyed bulk MgH2 as well as the adsorption energies on alloyed magnesium (Mg) and MgH2 surface structures were calculated by total energy pseudopotential meth

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Iglesias, Fernández Javier. "Elucidating catalytic mechanisms of glycoside hydrolases and transferases by means of ab initio molecular dynamics simulations." Doctoral thesis, Universitat de Barcelona, 2014. http://hdl.handle.net/10803/283551.

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Carbohydrates play a central role in transport and storage of energy and as molecular building blocks. Additionally, glycoconjugates, specifically glycoproteins and glycolipids, are important components of cell surfaces and the extracellular environment that mediate cellular and molecular interactions. Defects in glycosylation are associated with human diseases while the ability of glycans to modulate immune responses leads to them playing a critical role in susceptibility and resistance to pathogens. This huge amount of glycan structures requires the existence of a diverse group of degrading

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Lukinov, Tymofiy. "Computer simulation of materialsunder extreme conditions." Doctoral thesis, KTH, Kondenserade materiens teori, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-188146.

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Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. My thesis is concerned with computer simulations undersuch a conditions. I address such problems as melting, solidsolid phase transitions, shockwave impact on material properties and chemical reactions under extreme conditions. We addressed these problems to facilitate simulations of phase transition

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Walbrühl, Martin. "Diffusion in the liquid Co binder of cemented carbides: Ab initio molecular dynamics and DICTRA simulations." Thesis, KTH, Materialvetenskap, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-140880.

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A fundamental quantum mechanical modelling approach is used for calculating liquid diffusion parameters in cemented carbides. Up to now, no detailed description of diffusion for alloying elements in a liquid Co matrix is available. Neither are experimental measurements found in the literature for the self- or impurity diffusion in the liquid Co system. State of the art application is the description of gradient formation in cemented carbide systems using DICTRA. In this work it is assumed that diffusion during sintering of cemented carbides takes place mainly in the liquid Co binder phase. Wit

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