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Bieske, Evan John, i n/a. "The Electronic Spectroscopy of Neutral and Ionic Clusters". Griffith University. School of Science, 1989. http://www4.gu.edu.au:8080/adt-root/public/adt-QGU20051109.112502.
Pełny tekst źródłaBieske, Evan John. "The Electronic Spectroscopy of Neutral and Ionic Clusters". Thesis, Griffith University, 1989. http://hdl.handle.net/10072/367202.
Pełny tekst źródłaThesis (PhD Doctorate)
Doctor of Philosophy (PhD)
School of Science
Full Text
Cui, Zhen. "Mechanistic studies of neutral and synthetic metallo-sulfur clusters". Thesis, University of East Anglia, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.251443.
Pełny tekst źródłaPedersen, David B. "The reactivity of gas-phase neutral transition-metal clusters, reactions of W clusters with cyclopropane and Ta clusters with alkanes". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0007/NQ38324.pdf.
Pełny tekst źródłaFalconer, Travis M. Glish Gary L. "Ion capture in helium droplets formation of cold ion-neutral clusters /". Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2008. http://dc.lib.unc.edu/u?/etd,1949.
Pełny tekst źródłaTitle from electronic title page (viewed Dec. 11, 2008). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.
Bergersen, Henrik. "Free Neutral Clusters and Liquids Studied by Electron Spectroscopy and Lineshape Modeling". Doctoral thesis, Uppsala University, Department of Physics and Materials Science, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8652.
Pełny tekst źródłaThe electronic and geometrical structure of free neutral clusters and liquids have been studied using synchrotron-radiation based photoelectron and Auger electron spectroscopy in combination with lineshape modeling. A novel experimental setup has been developed for studies of liquids, based on the liquid microjet technique. Theoretical lineshapes have been computed using both classical (molecular dynamics) and quantum mechanical (mainly density functional theory) methods.
Clusters are finite ensembles of atoms or molecules, ranging in size from a few to several thousand atoms. Apart from being fundamentally interesting, clusters are also promising as building blocks for nano-technology. In this thesis results are presented for rare-gas and molecular clusters, ranging from weakly van-deer-Waals bonded to hydrogen bonded. It is shown that the combination of core-level photoelectron spectroscopy (XPS) and lineshape modeling can be used to estimate the sizes of clusters. A model for treating the effect of inter-molecular nuclear relaxation upon ionization is proposed. The structure of single-component molecular clusters are investigated by molecular dynamics simulations, validated against XPS data. Finally, the radial structure of a two-component molecular cluster is investigated by XPS.
Liquids have been studied for centuries, but still many questions remain regarding the microscopic properties. With the recent development of the liquid microjet technique, new insight into the atomic structure can be obtained. In this thesis we study aqueous solutions using photoelectron and Auger electron spectroscopy (AES). We investigate the structure of surface active molecules by XPS, study the Auger decay after core-level ionization in aqueous potassium chloride (KCl), and follow the changes in molecular structure of glycine as a function of pH.
Nagaya, Kiyonobu. "EXAFS-PEPICO Synchronous Measurements for the Size-Selective Structure Analysis of Neutral Free Clusters". 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148358.
Pełny tekst źródłaKaur, Baljeet. "Theoretical Investigation of the structures and stability of gas phase neutral and cationic TixOy clusters". VCU Scholars Compass, 2010. http://scholarscompass.vcu.edu/etd/83.
Pełny tekst źródłaVidal-García, A., S. Charlot, G. Bruzual i I. Hubeny. "Modelling ultraviolet-line diagnostics of stars, the ionized and the neutral interstellar medium in star-forming galaxies". OXFORD UNIV PRESS, 2017. http://hdl.handle.net/10150/625298.
Pełny tekst źródłaAl-Mubarak, Ala'a Sami Khalaf. "IR laser induced photodissociation of neutral cluster". Thesis, University of Sussex, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.682732.
Pełny tekst źródłaBegin, Steve. "A search for fast pulsars in globular clusters". Thesis, Link to full text, 2006. http://hdl.handle.net/2429/69.
Pełny tekst źródłaSowrey, Frank Edward. "Electronic and magnetic coupling in triangular metal clusters". Thesis, University of East Anglia, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.338298.
Pełny tekst źródłaTeyssier, Cécile. "Spectrométrie de masse COINTOF : Conception et d'un analyseur à temps de vol et développement de la méthode d'analyse". Phd thesis, Université Claude Bernard - Lyon I, 2012. http://tel.archives-ouvertes.fr/tel-00744850.
Pełny tekst źródłaSmith, J. A. "A new perspective on the photodissociation of rare gas cluster ions : the detection of neutral fragments". Thesis, University of Sussex, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358250.
Pełny tekst źródłaFahlquist, Henrik. "Transition Metal Hydride Complexes and Hydrogenated Gallium Clusters : Synthesis and Structural Properties". Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-89760.
Pełny tekst źródłaAt the time for the doctoral defence the following papers were unpublished and had a status as follows: Paper 1: Manuscript; Paper 2: Accepted; Paper 5: Manuscript
Bircher, Roland. "Studies of single-molecule magnets and spin clusters by inelastic neutron scattering and magnetic measurements /". Bern : [s.l.], 2005. http://www.ub.unibe.ch/content/bibliotheken_sammlungen/sondersammlungen/dissen_bestellformular/index_ger.html.
Pełny tekst źródłaSiglow, Klaus. "Hochauflösende UV-Spektroskopie von neutralen und ionischen Molekülen und Clustern Rydbergzustände und Starkeffekt /". [S.l. : s.n.], 2000. http://deposit.ddb.de/cgi-bin/dokserv?idn=962036382.
Pełny tekst źródłaKobayashi, Fumiharu. "Systematic investigation of dineutron correlation in light neutron-rich nuclei". 京都大学 (Kyoto University), 2014. http://hdl.handle.net/2433/188479.
Pełny tekst źródłaDunn, Aaron Yehudah. "Radiation damage accumulation and associated mechanical hardening in thin films and bulk materials". Diss., Georgia Institute of Technology, 2016. http://hdl.handle.net/1853/54959.
Pełny tekst źródłaMorita, Hiroyuki. "Gamow-Teller transitions in the light N = Z odd-odd nuclei:Proton-neutron correlation and SU(4) symmetry with clusters". Kyoto University, 2019. http://hdl.handle.net/2433/242608.
Pełny tekst źródłaMartinet, Guillaume. "Fragmentation d'agrégats de carbone neutres formés par collision atomique à haute vitesse". Phd thesis, Université Paris Sud - Paris XI, 2004. http://tel.archives-ouvertes.fr/tel-00008105.
Pełny tekst źródłaBogdanov, Slavko, Craig O. Heinke, Feryal Özel i Tolga Güver. "NEUTRON STAR MASS–RADIUS CONSTRAINTS OF THE QUIESCENT LOW-MASS X-RAY BINARIES X7 AND X5 IN THE GLOBULAR CLUSTER 47 TUC". IOP PUBLISHING LTD, 2016. http://hdl.handle.net/10150/622762.
Pełny tekst źródłaDo-Thi, Nga. "Etude théorique de la fragmentation des petits agrégats neutres de carbone Cn et des hydrocarbures CnH". Phd thesis, Université Paris Sud - Paris XI, 2011. http://tel.archives-ouvertes.fr/tel-00651020.
Pełny tekst źródłaBuridon, Victor. "Application de la spectrométrie de masse COINTOF à l'étude de la dissociation de petits agrégats d'eau protonés par collision sur un atome d'argon : développement d'une cible de nano-gouttes de gaz rare". Phd thesis, Université Claude Bernard - Lyon I, 2013. http://tel.archives-ouvertes.fr/tel-00994146.
Pełny tekst źródłaNadel-Turonski, Pawel. "Experimental Studies of Neutron Emission Induced by Heavy-Ion Scattering". Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3570.
Pełny tekst źródłaBernigaud, Virgile. "Etude de la fragmentation de molécules d'intérêt biologique isolées et nano-solvatées induite par collision avec des ions multichargés et des particules neutres". Caen, 2009. http://www.theses.fr/2009CAEN2078.
Pełny tekst źródłaThis thesis concerns a gas phase study of the fragmentation of biomolecular systems induced by slow collisions with multiply charged ions (in the keV-region), alkali atoms and rare gases. The main objective was to study the physical processes involved in the dissociation of highly electronically excited systems. In order to elucidate the intrinsic properties of certain biomolecules (porphyrins and amino acids) we have performed experiments in the gas phase with isolated systems. The obtained results demonstrate the high stability of porphyrins after electron removal and attachment. Furthermore, a dependence of the fragmentation pattern produced by multiply charged ions on the isomeric structure of the alanine molecule has been shown. In a second part of the thesis, a strong influence of the environment of the biomolecule on the fragmentation channels, their modification and their new opening, has been clearly proven. This phenomenon occurs in the presence of other surrounding biomolecules (clusters of nucleobases) as well as for molecules of a solvent (molecules of water, methanol and acetonitrile) in which the biomolecule is embedded. In order to extend these studies to larger systems, a new experimental set-up, based on an electro-spray ion source combined with a quadrupole mass filter has been developed. Due to the successful tests and proposed improvements of the device future experiments will become available concerning the fragmentation of large charged and solvated biomolecular systems induced by collision processes
Gebretsadik, Adane Samuel Gebretsadik. "INTERPLAY BETWEEN CHEMICAL AND MAGNETIC DISORDER IN SELECTED ALLOYS CLOSE TO A FERROMAGNETIC QUANTUM PHASE TRANSITION". Kent State University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=kent1527609152939816.
Pełny tekst źródłaSilva, Francisco Wilton de Freitas. "DFA e an?lise de agrupamento aplicadas a perfis de porosidade neutr?nico em po?os de petr?leo". Universidade Federal do Rio Grande do Norte, 2009. http://repositorio.ufrn.br:8080/jspui/handle/123456789/18534.
Pełny tekst źródła?Peng was the first to work with the Technical DFA (Detrended Fluctuation Analysis), a tool capable of detecting auto-long-range correlation in time series with non-stationary. In this study, the technique of DFA is used to obtain the Hurst exponent (H) profile of the electric neutron porosity of the 52 oil wells in Namorado Field, located in the Campos Basin -Brazil. The purpose is to know if the Hurst exponent can be used to characterize spatial distribution of wells. Thus, we verify that the wells that have close values of H are spatially close together. In this work we used the method of hierarchical clustering and non-hierarchical clustering method (the k-mean method). Then compare the two methods to see which of the two provides the best result. From this, was the parameter ? (index neighborhood) which checks whether a data set generated by the k- average method, or at random, so in fact spatial patterns. High values of ? indicate that the data are aggregated, while low values of ? indicate that the data are scattered (no spatial correlation). Using the Monte Carlo method showed that combined data show a random distribution of ? below the empirical value. So the empirical evidence of H obtained from 52 wells are grouped geographically. By passing the data of standard curves with the results obtained by the k-mean, confirming that it is effective to correlate well in spatial distribution
Peng foi o primeiro a trabalhar com a T?cnica DFA (Detrended Fluctuation Analysis), uma ferramenta capaz de detectar auto-correla??o de longo alcance em s?ries temporais com n?o-estacionaridade. Nesse trabalho, a t?cnica de DFA ? utilizada para obter o expoente de Hurst (H) do perfil el?trico de Porosidade Neutr?nica dos 52 po?os petrol?feros Campo de Namorado, situado na Bacia de Campos ? RJ. A finalidade ? saber se o expoente de Hurst pode ou n?o ser usado para se caracterizar uma distribui??o espacial dos po?os. Assim, queremos verificar se os po?os que apresentam valores pr?ximos de H est?o espacialmente pr?ximos entre si. Neste trabalho foi utilizado o m?todo de agrupamento hier?rquico e o m?todo de agrupamento n?o hier?rquico (m?todo do k-m?dia). Em seguida comparamos os dois m?todos para ver qual dos dois fornece o melhor resultado. A partir disso, foi criado o par?metro (?ndice de vizinhan?a) o qual verifica se um conjunto de dados gerados pelo m?todo km?dia, ou de forma aleat?ria, forma de fato padr?es espaciais. Altos valores de indicam que os dados est?o agregados, enquanto que baixos valores de indicam que os dados est?o espalhados (sem correla??o espacial). Com aux?lio do m?todo de Monte Carlo observou-se que dados agrupados aleatoriamente apresentam uma distribui??o de inferior ao valor emp?rico. Portanto os dados emp?ricos de H obtidos dos 52 po?os est?o agrupados espacialmente. Ao cruzar os dados das curvas de n?vel com os resultados obtidos pelo k-m?dia, confirmam que este ? eficaz para correlacionar po?os em distribui??o espacial
Ganchenkova, Maria, Vladimir A. Borodin, Andreas Ulbricht, Jürgen Böhmert, Roman Voskoboinikov i Eberhard Altstadt. "Mikrostrukurelle Mechanismen der Strahlenversprödung". Forschungszentrum Dresden, 2010. http://nbn-resolving.de/urn:nbn:de:bsz:d120-qucosa-28422.
Pełny tekst źródłaGanchenkova, Maria, Vladimir A. Borodin, Andreas Ulbricht, Jürgen Böhmert, Roman Voskoboinikov i Eberhard Altstadt. "Mikrostrukurelle Mechanismen der Strahlenversprödung". Forschungszentrum Rossendorf, 2006. https://hzdr.qucosa.de/id/qucosa%3A21669.
Pełny tekst źródłaBernigaud, Virgile. "Étude de la fragmentation de molécules d'intérêt biologique isolées et nano-solvatées induite par collision avec des ions multichargés et des particules neutres". Phd thesis, Université de Caen, 2009. http://tel.archives-ouvertes.fr/tel-00461627.
Pełny tekst źródłaChandezon, Frédéric. "Étude expérimentale de la stabilité d'agrégats de sodium multichargés produits par collision d'agrégats neutres avec des ions". Université Joseph Fourier (Grenoble ; 1971-2015), 1994. http://www.theses.fr/1994GRE10201.
Pełny tekst źródłaHarman-Clarke, Adam. "Contraintes Topologiques et Ordre dans les Systèmes Modèle pour le Magnétisme Frustré". Thesis, Lyon, École normale supérieure, 2011. http://www.theses.fr/2011ENSL0659.
Pełny tekst źródłaIn this thesis a series of model frustrated magnets have been investigated. Their common parent is the spin ice model, which is transformed into the kagome ice and square ice models in two-dimensions, and an Ising spin chain model in one-dimension. These models have been examined with particular interest in the spin ordering transitions induced by constraints on the system: a topological constraint leads, under appropriate conditions, to the Kasteleyn transition in kagome ice and a lattice freezing transition is observed in square ice which is due to a ferromagnetic ordering transition in an Ising chain induced solely by finite size effects. In all cases detailed Monte Carlo computational simulations have been carried out and compared with theoretical expressions to determine the characteristics of these transitions. In order to correctly simulate the kagome ice model a loop update algorithm has been developed which is compatible with the topological constraints in the system and permits the simulation to remain strictly on the groundstate manifold within the appropriate topological sector of the phase space. A thorough survey of the thermodynamic and neutron scattering response of the kagome ice model influenced by an arbitrary in-plane field has led to a deeper understanding of the Kasteleyn transition, and a computational model that can predict neutron scattering patterns for kagome ice materials under any experimental conditions. This model has also been shown to exhibit quantised thermodynamic properties under appropriate conditions and should provide a fertile testing ground for future work on the consequences of topological constraints and topological phase transitions. A combined investigation into the square ice and Ising chain models has revealed ordering behaviour within the lattice that may be decoupled from underlying ferro- magnetic ordering and is particularly relevant to magnetic nanoarrays
Mayer, Charlotte. "Nouveaux matériaux magnétocaloriques à base de terres rares pour la réfrigération magnétique". Phd thesis, Université Sciences et Technologies - Bordeaux I, 2011. http://tel.archives-ouvertes.fr/tel-00649399.
Pełny tekst źródłaChiat, Lim Chong, i 林仲杰. "Studying Neutral Gold Clusters by the Brownian-type and Metadynamics Molecular Dynamics Simulations". Thesis, 2018. http://ndltd.ncl.edu.tw/handle/b66xk6.
Pełny tekst źródła國立中央大學
物理學系
106
The parametrized density functional tight-binding (DFTB) theory is used to calculate the force field of a neutral gold cluster and it is then combined with the Brownian-type molecular dynamics (MD) algorithm [S. K. Lai, W. D. Lin, K. L. Wu, W. H. Li, and K. C. Lee, J. Chem. Phys. 121, 1487 (2004)] to perform simulation studies for this system within the Nosé-Hoover thermostat scheme. We analyze the simulation data for four selected Au clusters which were prepared at T=300 K, and deduce from their thermally evolved behaviors the (a) fluxional character, (b) chiral behavior, and (c) traits of the bi- to tridimensional transition. In all of these MD simulations studies, the initial input position coordinates of ions in these clusters were the lowest energy configurations which we obtained separately from an optimization algorithm [T.W. Yen, T.L. Lim, T.L. Yoon and S.K. Lai, Comput. Phys. Commun. 220, 143 (2017)] where the individual cluster’s energy function employed is within the same DFTB theory. Using these same initial structures, we carried out also independent metadynamics MD (MMD) simulations at 300 K and generated biased trajectories for two of these selected clusters in a collective-variable space instead of the conventional configurational space in terms of the position coordinates of ions. The MMD simulations serve to explore the temporal change of Au clusters in the collective-variable space. It is hoped that an analysis of clusters whose energy functions are calculated in the DFTB theory in the latter and the comparison of simulation results with similar MMD simulations conducted with an empirical potential whose potential parameters are determined from bulk solid-state data would shed light on the subtlety and importance of s-d hybridization which is known to play an important role in both the electronic and structural properties of Au clusters. In this work, we delve into the effects of this covalent-like behavior of these selected clusters, examining them in parallel the features (a)-(c) mentioned above in Brownian-type MD and MMD simulations.
Mancera-Rodríguez, Luis Alberto [Verfasser]. "Vibrational anharmonicity in small neutral gold and silver clusters / vorgelegt von Luis Alberto Mancera-Rodríguez". 2010. http://d-nb.info/1010587129/34.
Pełny tekst źródłaTsou, Chih-Chin, i 鄒智欽. "Nitrosylation of Biomimetic [4Fe4S] Clusters and Interconversion among Neutral/Anionic Roussin’s Red Ester and Dinitrosyl Iron Complexes". Thesis, 2007. http://ndltd.ncl.edu.tw/handle/36000483925587423151.
Pełny tekst źródła國立清華大學
化學系
95
The formation mechanisms of DNIC produced by nitosylation of the biomimetic ferredoxin [Fe4S4(SR)4]2- and [4Fe-4S] cluster precursor[Fe4(SR)10]2– (R = Et, Ph) was exhibited. After isolating [Fe4S3(NO)7]– (2) from nitosylation of [Fe4S4(SR)4]2-, the dinitrosyl or mononitrosyl iron cores of complex 2 degraded to DNICs [(RS)2Fe(NO)2]– (5) or reduced to [Fe4S3(NO)7]2– via nucleophilic attack of [SR]– (R = Ph, Et), respectively. Complexes [Fe4S4(NO)4]– (3) (g = 1.624 at 4 K) and [Fe4S3(NO)7]2– (g = 2.020 at 250 K), intermediate and byproduct of [Fe4S4(SR)4]2- degradation, suggested the variety of EPR spectra for modification of [4Fe-4S] clusters with NO in biological system. Nitrosylation of the [4Fe-4S] cluster precursors [Fe4(SR)10]2- (R = SPh, SEt) led to the formation of the MNICs [(RS)3Fe(NO)]– (7), then DNICs [(RS)2Fe(NO)2]– (5) and RRE [Fe(μ-SR)(NO)2]2 (8) were also demonstrated in further nitrosylation. Interestingly, reaction of [Fe4(SPh)10]2– and [NO2]– only resulted in the formation of [(PhS)3Fe(NO)]– (7-Ph). In this work, anionic RRE syn/anti-[Fe(μ-SEt)(NO)2]2– (9) and [Fe(μ-SEt)(NO)2]2 (8-Et) was synthesized, and the oxidation state of iron cores were about +0.87 and +1.0, respectively, characterized by X-ray Fe K-edge and L-edge absorption spectra. The different nucleophile ([SEt]– vs [(EtS)2Fe(NO)2]– vs [(PhS)2Fe(NO)2]–) functions to control the reaction pathways (bridged-thiolate cleavage vs reduction vs no reaction) upon reaction of [Fe(μ-SR)(NO)2]2 (8) and nucleophiles. It was confirmed [(EtS)2Fe(NO)2]– (5-Et) and [Fe(μ-SEt)(NO)2]2– (9) can be oxidized to form complex 8 by NO, and supported the probable factor that [Fe(μ-SR)(NO)2]2 was major product in the nitrosylation of FNR. Importantely, [Fe(μ-SEt)(NO)2]2– (9) and d9-DNIC (proposed reduced form of [(RS)2Fe(NO)2]–) have very similar synthetic method and EPR spectra.
"Ab initio studies on the size dependence effects of solvation structures and intracluster reaction of neutral Na(H2O)n and cationic Na+(CH3OH)n clusters". 2004. http://library.cuhk.edu.hk/record=b5896181.
Pełny tekst źródłaOn t.p. "n" is subscript.
Thesis submitted in: January 2003.
Thesis (M.Phil.)--Chinese University of Hong Kong, 2004.
Includes bibliographical references (leaves 112-115).
Abstracts in English and Chinese.
TITLE PAGE --- p.i
THESIS EXAMINATION COMMITTEE --- p.ii
ABSTRACT (ENGLISH) --- p.iii
(CHINESE) --- p.v
ACKNOWLEDGEMENTS --- p.vii
TABLE OF CONTENTS --- p.viii
LIST OF FIGURES --- p.xi
LIST OF TABLES --- p.xiii
Chapter CHAPTER ONE --- Introduction
Chapter 1.1 --- Introduction --- p.1
Chapter 1.2 --- Solvation of clusters --- p.2
Chapter 1.3 --- Reaction of a sodium atom with water --- p.3
Chapter 1.4 --- Reaction of a sodium cation with methanol --- p.8
Chapter 1.5 --- Computational Method --- p.12
Chapter 1.5.1 --- Born-Oppenheimer (BO) Approximation --- p.12
Chapter 1.5.2 --- Self-Consistent Fields (SCF) ´ؤ Hartree-Fock (HF) --- p.14
Chapter 1.5.2.1 --- Moller-Plesset (MP) Perturbation Theory --- p.15
Chapter 1.5.2.2 --- Ab Initio Molecular Orbital (MO) Calculation --- p.16
Chapter 1.5.2.3 --- Basis Set Superposition Errors --- p.17
Chapter 1.5.3 --- Density Functional Theory (DFT) --- p.18
Chapter 1.5.3.1 --- Generalized-Gradient Approximation (GGA) --- p.20
Chapter 1.5.3.2 --- Plane-wave Basis Set --- p.21
Chapter 1.5.3.3 --- Pseudopotential Approximation --- p.21
Chapter 1.5.3.4 --- Ab Initio Molecular Dynamics (MD) Calculation --- p.23
Chapter CHAPTER TWO --- Reaction Mechanism of the Hydrogen Elimination Reaction of Na(H20)n clusters for n = 1 - 6
Chapter 2.1 --- Introduction --- p.25
Chapter 2.2 --- Computation details --- p.26
Chapter 2.3 --- Optimized Structure of Na(H20)n and H.. .Na0H(H20)n-1 --- p.27
Chapter 2.3.1 --- Solvation structures with n = 1-3 --- p.27
Chapter 2.3.2 --- Solvation structures with n= 4-6 --- p.34
Chapter 2.3.3 --- Relative energy of isomers --- p.40
Chapter 2.3.4 --- Energy barrier of hydrogen elimination reaction --- p.42
Chapter 2.3.5 --- Natural population analysis --- p.42
Chapter 2.4 --- "Reaction energy for hydrogen loss in Na(H20)n, n = 1 -6" --- p.46
Chapter 2.5 --- Ionization potential energy --- p.47
Chapter 2.6 --- Summary --- p.50
Chapter CHAPTER THREE --- Reaction Mechanism of the Ether Elimination Reaction of Na+(CH3OH)n cluster ions
Chapter 3.1 --- Introduction --- p.52
Chapter 3.2 --- Computational details --- p.53
Chapter 3.3 --- Optimized Structure for Na+(CH3OH)n (n = 1) --- p.55
Chapter 3.4 --- Optimized Structure forNa+(CH3OH)n (n = 2-5) --- p.59
Chapter 3.4.1 --- Na+(CH3OH)2 --- p.59
Chapter 3.4.2 --- Na+(CH3OH)3 --- p.67
Chapter 3.4.3 --- Na+(CH3OH)n(n = 4 and 5) --- p.75
Chapter 3.5 --- Mechanism of ether elimination reaction --- p.79
Chapter 3.6 --- Ab initio molecular dynamics study on Na+(CH3OH)n (n =6 and 8) --- p.85
Chapter 3.6.1 --- Solvation dynamics for Na+(CH3OH)6 --- p.85
Chapter 3.6.1.1 --- Dynamical structural for Na+(CH3OH)6 --- p.86
Chapter 3.6.1.2 --- "Optimized Structures for Na+(CH3OH)n, n =6" --- p.95
Chapter 3.6.2 --- Solvation dynamics for Na+(CH3OH)8 --- p.98
Chapter 3.6.2.1 --- Dynamical structural for Na+(CH3OH)8 --- p.99
Chapter 3.6.2.2 --- "Optimized Structures for Na+(CH3OH)n, n =8" --- p.106
Chapter 3.7 --- Summary --- p.109
REFERENCES --- p.112
Shingles, Luke Jeremy. "Neutron-Capture Nucleosynthesis and the Chemical Evolution of Globular Clusters". Phd thesis, 2015. http://hdl.handle.net/1885/16507.
Pełny tekst źródłaBang, Woosuk. "Cluster fusion experiments on the Texas Petawatt Laser". 2012. http://hdl.handle.net/2152/22132.
Pełny tekst źródłatext
Liao, Jian-Hong, i 廖健宏. "A Size Effect in Self-Assembly Process: Halide-Encapsulated Silver(I) Clusters Stabilized by Dichalcogenophosphinate Ligands;X-ray and Neutron Diffraction Studies of Copper Hydride Clusters". Thesis, 2018. http://ndltd.ncl.edu.tw/handle/esknb6.
Pełny tekst źródła國立東華大學
化學系
106
Chapter 1: A Size Effect in Self-Assembly Process: Halide-Encapsulated Silver(I) Clusters Stabilized by Dichalcogenophosphinate Ligands: We synthesized a serious of the following new compounds, [Ag8(μ8-X){E2P(CH2CH2Ph)2}6](PF6) (E = S, X = F (1), Cl (2), Br (3); E = Se, X = F (5), Cl (6), Br (7)), and the first example of cuboctahedron Ag12. skeleton, [Ag12(μ12-I)(μ3-I)4{E2P(CH2CH2Ph)2}6](I) E = S (4), Se (8), with a μ12-iodide in the center by experimental and theoretical investigations. Chapter 2: X-ray and Neutron Diffraction Studies of Copper Hydride Clusters: Locate the number and the location of hydride atoms by single-crystal X-ray and neutron diffraction in five copper hydride clusters, [Cu20(H)11{S2P(OiPr)2}9] (9), [Cu32(H)20{S2P(OiPr)2}12] (10), [Cu20(H)11{Se2P(OiPr)2}9] (11), [Cu36(H)21{S2P(OiPr)2}12]PF6 (12), and [Cu36(D)19Cl2{S2P(OiBu)2}12]PF6 (13).
Siglow, Klaus [Verfasser]. "Hochauflösende UV-Spektroskopie von neutralen und ionischen Molekülen und Clustern : Rydbergzustände und Starkeffekt / Klaus Siglow". 2000. http://d-nb.info/962036382/34.
Pełny tekst źródłaSigurdsson, Steinn. "Dynamics of neutron stars and binaries in globular clusters or, Ménages à trois: revitalizing burnt out degenerates through partner swapping". Thesis, 1992. https://thesis.library.caltech.edu/6638/1/Sigurdsson_s_1992.pdf.
Pełny tekst źródłaCustódio, Tiago Emanuel Anjo de Oliveira. "Low Density Warm Stellar Matter with Light Clusters and Hyperclusters, Hyperons and Delta Isobars". Master's thesis, 2021. http://hdl.handle.net/10316/97914.
Pełny tekst źródłaThe abundance of light nuclei, hyperons and $\Delta$ isobars that are produced in stellar environments such as supernova or binary neutron star mergers, is calculated within both Nonlinear and Density-Dependent relativistic mean-field models in low-density matter. Five purely nucleonic light nuclei ($ ^2 $H, $ ^3 $H, $ ^3 $He, $ ^4 $He, $ ^6 $He) are considered, together with three light hypernuclei ($^{3}_{\Lambda}\text{H}$, $^{4}_{\Lambda}\text{H}$, $^{4}_{\Lambda}\text{He}$). We show that the presence of hyperons and $\Delta$s shifts the dissolution of clusters to larger densities, and increases the amount of clusters. This effect is larger the smaller the charge fraction, and the higher the temperature. The abundance of hyperons and $\Delta$s is also affected by the cluster formation: neutral and positively charged hyperons and $\Delta$s suffer a reduction, and the negatively charged ones an increase. We also observe that the dissolution of the less-abundant clusters occurs at larger densities due to smaller Pauli-blocking effects. Overall, hypernuclei set in at temperatures above 25 MeV, and depending on the temperature and chemical composition, they may be more abundant than $^4$He, or even more abundant than other heavier clusters. It is also seen that for some values of the couplings of the $\Delta$s, the nucleon effective mass becomes zero at too low densities, preventing the corresponding EoS of reaching the maximum mass star, therefore not being adequate to describe neutron stars.
A abundância de agregados leves, hiperões e partículas $\Delta$ produzidas em ambientes estelares tais como supernovas e colisões de duas estrelas de neutrões é calculada a baixas densidades no âmbito de modelos relativistas de campo médio não lineares e com acoplamentos dependentes da densidade. Em relação aos agregados leves, consideraram-se cinco agregados puramente nucleónicos e três hiperagregados. Verifica-se que a introdução de hiperões e partículas $\Delta$ empurra a dissolução dos agregados leves para densidades mais altas, aumentando também a sua abundância. Este efeito é tanto maior quanto menor for a fração de carga do sistema e quanto maior a temperatura. Por outro lado, as abundâncias de hiperões e partículas $\Delta$ são também afetadas pela presença de agregados leves no sistema, fazendo com que os hiperões e $\Delta$s de carga positiva ou neutra diminuam de quantidade, enquanto que os de carga negativa aumentam. Também se observa que a dissolução dos agregados menos abundantes ocorre a densidades mais elevadas fruto da redução dos efeitos de Pauli-blocking. De um modo geral, os hiperagregados apenas se formam a temperaturas superiores a 25 MeV, sendo que dependendo da temperatura e composiçao química do sistema, podem chegar a ser mais abundantes que o $ ^4 $He ou mesmo mais abundantes que outros agregados mais pesados. Também se verifica que para alguns valores dos acoplamentos das partículas $\Delta$ aos mesões, a massa efetiva do nucleão torna-se zero a baixas densidades, impedindo a equação de estado correspondente de atingir a estrela de massa máxima. Quando tal acontece, a equação de estado correspondente a esses acoplamentos não serve para descrever estrelas de neutrões.
Outro - Bolsa de Investigação Licenciado, duração 14 meses, no âmbito do projeto POCI-01-0145-FEDER-029912.