Conecte-se

Bibliografias temáticas / Quantum chemistry / Teses / dissertações

Siga este link para ver outros tipos de publicações sobre o tema: Quantum chemistry.

Teses / dissertações sobre o tema "Quantum chemistry"

Autor: Grafiati

Publicado: 4 de junho de 2021

Última modificação: 25 de julho de 2025

Crie uma referência precisa em APA, MLA, Chicago, Harvard, e outros estilos

Selecione um tipo de fonte:

Veja os 50 melhores trabalhos (teses / dissertações) para estudos sobre o assunto "Quantum chemistry".

Ao lado de cada fonte na lista de referências, há um botão "Adicionar à bibliografia". Clique e geraremos automaticamente a citação bibliográfica do trabalho escolhido no estilo de citação de que você precisa: APA, MLA, Harvard, Chicago, Vancouver, etc.

Você também pode baixar o texto completo da publicação científica em formato .pdf e ler o resumo do trabalho online se estiver presente nos metadados.

Veja as teses / dissertações das mais diversas áreas científicas e compile uma bibliografia correta.

1

Altunata, Serhan. "Generalized quantum defect methods in quantum chemistry." Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/36257.

Texto completo da fonte

Resumo:

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2006.<br>Vita.<br>Includes bibliographical references (p. 247-254).<br>The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron - nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound states and free electron scattering properties of molecular systems, which are characterized by a Rydberg/scattering electron incident on an ionic-core. An ab initio computation of the reaction matrix for fixed molecular geometries

Estilos ABNT, Harvard, Vancouver, APA, etc.

2

Njegic, Bosiljka. "Cooking up quantum chemistry." [Ames, Iowa : Iowa State University], 2008.

Encontre o texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

3

Rudberg, Elias. "Quantum Chemistry for Large Systems." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4561.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

4

Gilbert, A. T. B. "Density methods in quantum chemistry." Thesis, University of Cambridge, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.599402.

Texto completo da fonte

Resumo:

Density functional theory (DFT) has become a central aspect of quantum chemistry and provides the mainstay of chemical calculations. The advantage of DFT methods lies in their relatively inexpensive computational cost and their dealing with an experimentally tangible quantity, i.e. the density. The chief drawback is its lack of well-defined path from approximation to exactitude. Consequently many models and approaches have emerged, and been enthusiastically advocated, often with little more justification than "it works". This thesis begins with an overview of traditional quantum chemical theor

Estilos ABNT, Harvard, Vancouver, APA, etc.

5

Strange, Robin. "Electron correlation in quantum chemistry." Thesis, University of Birmingham, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.289793.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

6

Murray, Christopher William. "Quantum chemistry for large molecules." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.317841.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

7

Rubensson, Emanuel H. "Matrix Algebra for Quantum Chemistry." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9447.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

8

Pye, Cory C. "Applications of optimization to quantum chemistry." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp05/nq23109.pdf.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

9

Ling, Song. "Aspects of quantum dynamics in chemistry /." Thesis, Connect to this title online; UW restricted, 1990. http://hdl.handle.net/1773/11620.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

10

Bast, Radovan. "Quantum chemistry beyond the charge density." Université Louis Pasteur (Strasbourg) (1971-2008), 2008. https://publication-theses.unistra.fr/public/theses_doctorat/2008/BAST_Radovan_2008.pdf.

Texto completo da fonte

Resumo:

Cette thèse se concentre sur les calculs et la visualisation des propriétés moléculaires dans le cadre relativiste à quatre composantes. La théorie des réponses linéaire et quadratiquecombinée avec la théorie de la fonctionnelle de la densité (DFT) Kohn-Sham sont les outils principaux utilisés dans ce travail. Nous avons présenté la mise en oeuvre relativiste à quatre composantes des réponses linéaire et quadratique dans des systèmes à couche fermée dans le cadre de la DFT dépendant du temps avec la contribution de la densité de spin non-colinéaire. Cette thèse contient les premières études Ha

Estilos ABNT, Harvard, Vancouver, APA, etc.

11

Babbush, Ryan Joseph. "Towards Viable Quantum Computation for Chemistry." Thesis, Harvard University, 2015. http://nrs.harvard.edu/urn-3:HUL.InstRepos:17467325.

Texto completo da fonte

Resumo:

Since its introduction one decade ago, the quantum algorithm for chemistry has been among the most anticipated applications of quantum computers. However, as the age of industrial quantum technology dawns, so has the realization that even “polynomial” resource overheads are often prohibitive. There remains a large gap between the capabilities of existing hardware and the resources required to quantum compute classically intractable problems in chemistry. The primary contribution of this dissertation is to take meaningful steps towards reducing the costs of three approaches to quantum computing

Estilos ABNT, Harvard, Vancouver, APA, etc.

12

McClean, Jarrod Ryan. "Algorithms Bridging Quantum Computation and Chemistry." Thesis, Harvard University, 2015. http://nrs.harvard.edu/urn-3:HUL.InstRepos:17467376.

Texto completo da fonte

Resumo:

The design of new materials and chemicals derived entirely from computation has long been a goal of computational chemistry, and the governing equation whose solution would permit this dream is known. Unfortunately, the exact solution to this equation has been far too expensive and clever approximations fail in critical situations. Quantum computers offer a novel solution to this problem. In this work, we develop not only new algorithms to use quantum computers to study hard problems in chemistry, but also explore how such algorithms can help us to better understand and improve our tradition

Estilos ABNT, Harvard, Vancouver, APA, etc.

13

Bast, Radovan Saue Trond. "Quantum chemistry beyond the charge density." Strasbourg : Université Louis Pasteur, 2008. http://eprints-scd-ulp.u-strasbg.fr:8080/926/01/BAST_Radovan_2008.pdf.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

14

Grimes-Marchan, Thomas V. Cundari Thomas R. "Quantum perspectives on physical and inorganic chemistry." [Denton, Tex.] : University of North Texas, 2007. http://digital.library.unt.edu/permalink/meta-dc-5172.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

15

Nolan, Stephen James. "Systematically imrpovable quantum chemistry for crystalline solids." Thesis, University of Bristol, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.557944.

Texto completo da fonte

Resumo:

This thesis describes the development of a scheme for applying wavefunction-based quantum chemistry techniques to crystalline solids: the hierarchical method. The hierarchical method was first proposed by Manby, Gillan and Alfe [1] for cubic crystals. The contribution of electron correlation to the cohesive energy of a crystal is found from calculations on finite clusters of atoms. These clusters are chosen to mimic the structure of the crystal and the edge-effects are subtracted using the hierarchical equation. The quantum chemistry techniques used offer advantages in accuracy over existing s

Estilos ABNT, Harvard, Vancouver, APA, etc.

16

Rosal, Sandberg Jaime Axel. "New efficient integral algorithms for quantum chemistry." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-149572.

Texto completo da fonte

Resumo:

The contents of this thesis are centered in the developement of new efficient algorithms for molecular integral evaluation in quantum chemistry, as well as new design and implementation strategies for such algorithms aimed at maximizing their performance and the utilization of modern hardware. This thesis introduces the K4+MIRROR algorithm for 2-electron repulsion integrals, a new ERI integral scheme effective for both segmented and general contraction, which surpasses the performance of all previous ERI analytic algorithms published in the literature. The performance of the K4 kernel contract

Estilos ABNT, Harvard, Vancouver, APA, etc.

17

Overy, Catherine Mary. "Reduced density matrices and stochastic quantum chemistry." Thesis, University of Cambridge, 2014. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.708241.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

18

Grimes-Marchan, Thomas V. "Quantum Perspectives on Physical and Inorganic Chemistry." Thesis, University of North Texas, 2007. https://digital.library.unt.edu/ark:/67531/metadc5172/.

Texto completo da fonte

Resumo:

Applications of computational quantum chemistry are presented, including an analysis of the photophysics of cyclic trinuclear coinage metal pyrazolates, an investigation into a potential catalytic cycle utilizing transition metal scorpionates to activate arene C-H bonds, and a presentation of the benchmarking of a new composite model chemistry (the correlation consistent composite approach, ccCA) for the prediction of classical barrier heights. Modeling the pyrazolate photophysics indicates a significant geometric distortion upon excitation and the impact of both metal identity and substituen

Estilos ABNT, Harvard, Vancouver, APA, etc.

19

Perveaux, Aurelie. "Study of photo induce process by quantum chemistry and quantum dynamics methods." Thesis, Université Paris-Saclay (ComUE), 2015. http://www.theses.fr/2015SACLS144/document.

Texto completo da fonte

Resumo:

C’est dernières années, les progrès des techniques expérimentales combinées avec les simulations théoriques ont données un accès à l’étude et le contrôle des réactions photochimiques dans des systèmes moléculaires de grande taille. Ceci ouvre des portes à de nouvelles applications technologiques. Par exemple, les molécules de la famille du 3-hydroxychromone et de l’aminobenzonitrile sont des types de systèmes où les spectres de fluorescences vont présentés des différences importantes suivant l’environnement du système ou même suivant les substituants utilisés. Ce type de propriété est crucial

Estilos ABNT, Harvard, Vancouver, APA, etc.

20

Adamson, R. D. "Novel methods for large molecules in quantum chemistry." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.595361.

Texto completo da fonte

Resumo:

With the rapid increase in computing power Quantum Chemists are looking towards larger and larger molecules. This thesis presents new ways to reduce the expensive scaling of computational cost with system size, thus allowing the advances in computer science to be utilized. The first chapter is an introduction to Hartree-Fock theory and the traditional methods of calculating electron correlation. This is followed by an introduction to Density Functional Theory, concentrating on Kohn-Sham density functional theory. Chapter 3 presents a new way of assessing the accuracy of a density functional by

Estilos ABNT, Harvard, Vancouver, APA, etc.

21

Womack, James Christopher. "Evaluating many-electron molecular integrals for quantum chemistry." Thesis, University of Bristol, 2015. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.687429.

Texto completo da fonte

Resumo:

The evaluation of molecular integrals is a vital but computationally expensive part of electronic structure calculations. This computational expense is particularly problematic for the explicitly correlated methods, in which complicated and numerous integrals over more than two-electrons must be evaluated. The successful R12/F12 methods overcome this difficulty by decomposition of these many-electron integrals by means of approximate resolutions of the identity (RIs). To obtain accurate results with this approach, however, requires large auxiliary basis sets with high angular momentum function

Estilos ABNT, Harvard, Vancouver, APA, etc.

22

TIANA, DAVIDE. "ORGANOMETALLIC CHEMISTRY FROM THE INTERACTING QUANTUM ATOM APPROACH." Doctoral thesis, Università degli Studi di Milano, 2010. http://hdl.handle.net/2434/150071.

Texto completo da fonte

Resumo:

The Interacting Quantum Atoms approach(IQA) is a recent development of Bader’s QTAM(Quantum Theory of Atoms in Molecules). During the PhD studies the use of pseudopotential inside IQA was implemented allowing the study of transition metal compounds with this techniques. Furthermore IQA concepts were joined with Ponèc’s DAFH (Domain Avaraged Fermi Hole) giving the so-called IQA-EDF-DAFH analysis (EDF= electron-number distribution function) which provide a complete description of the chemical bond in terms of electron density. In order to make benchmark of this new technique classic metal-organi

Estilos ABNT, Harvard, Vancouver, APA, etc.

23

Hessmo, Björn. "Quantum optics in constrained geometries." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2000. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-1208.

Texto completo da fonte

Resumo:

<p>When light exhibits particle properties, and when matter exhibits wave properties quantum mechanics is needed to describe physical phenomena. </p><p>A two-photon source produces nonmaximally entangled photon pairs when the source is small enough to diffract light. It is shown that diffraction degrades the entanglement. Quantum states produced in this way are used to probe the complementarity between path information and interference in Young's double slit experiment.</p><p>When two photons have a nonmaximally entangled polarization it is shown that the Pancharatnam phase is dependent

Estilos ABNT, Harvard, Vancouver, APA, etc.

24

Cave-Ayland, Christopher. "Quantum free energy techniques." Thesis, University of Southampton, 2014. https://eprints.soton.ac.uk/375028/.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

25

Murray, Christopher Bruce. "Synthesis and characterization of II-IV quantum dots and their assembly into 3D quantum dot superlattices." Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/11128.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

26

Allis, Damian Gregory Spencer James T. Hudson Bruce S. "Computational quantum chemistry in initial designs and final analyses." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2004. http://wwwlib.umi.com/cr/syr/main.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

27

Oertel, David C. (David Charles). "Photodetectors based on colloidal quantum dots." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/39737.

Texto completo da fonte

Resumo:

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2007.<br>Vita.<br>Includes bibliographical references (p. 193-212).<br>Inspired by recent work demonstrating photocurrent enhancement in quantum-dot (QD) solids via post-deposition chemical annealing and by recent successes incorporating single monolayers of QDs in light-emitting devices (QD-LEDs), we set out to develop thin-film, layered photodetectors in which the active layer is a chemically annealed QD solid. This thesis reports initial steps in this development. Chapters 1 and 2 contain introductory material. In C

Estilos ABNT, Harvard, Vancouver, APA, etc.

28

Kryvohuz, Maksym. "Quantum-classical correspondence in response theory." Thesis, Massachusetts Institute of Technology, 2008. http://hdl.handle.net/1721.1/43759.

Texto completo da fonte

Resumo:

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2008.<br>Includes bibliographical references (p. 113-118).<br>In this thesis, theoretical analysis of correspondence between classical and quantum dynamics is studied in the context of response theory. Thesis discusses the mathematical origin of time-divergence of classical response functions and explains the failure of classical dynamic perturbation theory. The method of phase space quantization and the method of semiclassical corrections are introduced to converge semiclassical expansion of quantum response function.

Estilos ABNT, Harvard, Vancouver, APA, etc.

29

Pereira, Roy Jawahar Joseph. "The Chemistry of Attention: Neuro-Quantum approaches to Consciousness." Thesis, Boston College, 2011. http://hdl.handle.net/2345/3714.

Texto completo da fonte

Resumo:

Thesis advisor: Ronald K. Tacelli<br>This dissertation arose from concerns that the prevalent philosophy of materialism which reduces everything to matter has inadvertently contributed to the ecological destruction of the planet, and an impoverished understanding of human nature. Conceptual arguments and empirical data cry out for a philosophy beyond materialism (or its current avatar Physicalism) that moves us beyond 17th century classical science, making use of 20th century quantum science to better understand our world. Such a new philosophy would embed a new scientific paradigm that incorp

Estilos ABNT, Harvard, Vancouver, APA, etc.

30

Peterson, Charles Campbell. "Accurate Energetics Across the Periodic Table Via Quantum Chemistry." Thesis, University of North Texas, 2015. https://digital.library.unt.edu/ark:/67531/metadc822822/.

Texto completo da fonte

Resumo:

Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transition metals. Studies of properties and energetics of chemical compounds through various computational me

Estilos ABNT, Harvard, Vancouver, APA, etc.

31

Quan, Chaoyu. "Mathematical methods for implicit solvation models in quantum chemistry." Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066587/document.

Texto completo da fonte

Resumo:

Cette thèse est consacrée à étudier et à améliorer les modèles mathématiques et les méthodes utilisées pour les modèles de solvatation implicite en chimie quantique. Ce manuscrit est composée de deux parties. Dans la première partie où nous analysons l'interface soluté-solvant, nous donnons, pour la première fois, une caractérisation complète de la surface moléculaire lisse, c'est-à-dire la surface exclue du solvant (SES). À partie de cette caractérisation, nous développons un algorithme de maillage par morceaux pour les surfaces moléculaires différentes, en particulier pour la SES, en utilisa

Estilos ABNT, Harvard, Vancouver, APA, etc.

32

Larsson, Per-Erik. "Modelling Chemical Reactions : Theoretical Investigations of Organic Rearrangement Reactions." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3475.

Texto completo da fonte

Resumo:

<p>Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. The present thesis deals with calculations of transition states in radical cation rearrangements, and a principle of least motion study of the rearrangements in the barbaralyl cation.</p><p>In particular, alternative quadricyclane radical cation (<b>Q∙</b><b>+</b>) rearrangements are extensively studied. The rearrangement of <b>Q∙</b><b>+</b> to nor

Estilos ABNT, Harvard, Vancouver, APA, etc.

33

Jansson, Magnus. "Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4226.

Texto completo da fonte

Resumo:

<p>In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. The calculations reveal that ionization is best described by a vertical process, which is much faster than the relaxation of the molecule to its ionized structu

Estilos ABNT, Harvard, Vancouver, APA, etc.

34

Razzaghi, Mortezaali. "Quantum Tunneling in Hydride Transfer Reactions in Solution." Thesis, Southern Illinois University at Edwardsville, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=1549836.

Texto completo da fonte

Resumo:

<p> The secondary kinetic isotope effects for the hydride transfer reactions from aliphatic alcohols to four carbocations (NAD<sup>+</sup> models) in acetonitrile were determined. The results suggest that the hydride transfer takes place by tunneling and that the rehybridizations of both donor and acceptor carbons lag behind the H-tunneling. This is quite contrary to the observations in alcohol dehydrogenases where the importance of enzyme motions in catalysis is manifested.</p>

Estilos ABNT, Harvard, Vancouver, APA, etc.

35

Zimmer, John P. (John Philip). "Quantum dot-based nanomaterials for biological imaging." Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/37888.

Texto completo da fonte

Resumo:

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2006.<br>Vita.<br>Includes bibliographical references.<br>Quantum dot-based fluorescent probes were synthesized and applied to biological imaging in two distinct size regimes: (1) 100-1000 nm and (2) < 10 nm in diameter. The larger diameter range was accessed by doping CdSe/ZnS or CdS/ZnS quantum dots (QDs) into shells grown on the surfaces of pre-formed sub-micron SiO2 microspheres. The smaller diameter range was accessed with two different materials: very small InAs/ZnSe QDs and CdSe/ZnS QDs, each water solubilized w

Estilos ABNT, Harvard, Vancouver, APA, etc.

36

Kuno, Masaru Kenneth 1971. "Band edge spectroscopy of CdSe quantum dots." Thesis, Massachusetts Institute of Technology, 1998. http://hdl.handle.net/1721.1/9698.

Texto completo da fonte

Resumo:

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1998.<br>Includes bibliographical references (p. 373-381) and index.<br>In this thesis, I describe work done to understand the band edge exciton fine structure of CdSe quantum dots (QDs). These QDs or nanocrystallites are the result of recent synthetic efforts in the Bawendi group to produce nearly monodisperse nanocrystalline materials. The QDs are roughly spherical in shape and range in size from 10 to 50 A in radius. A number of optical experiments have been conducted on the material to understand its optical propert

Estilos ABNT, Harvard, Vancouver, APA, etc.

37

Leatherdale, Catherine A. (Catherine Anne) 1972. "Photophysics of cadmium selenide quantum dot solids." Thesis, Massachusetts Institute of Technology, 2000. http://hdl.handle.net/1721.1/8828.

Texto completo da fonte

Resumo:

Thesis (Ph.D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2000.<br>Includes bibliographical references.<br>Semiconductor quantum dots or nanocrystals have size dependent optical and electronic properties that arise from quantum confinement. While the quantum size effect is reasonably well understood, the effect of abrupt interface between the nanocrystal and its dielectric environment is not. In this thesis we study how the dielectric environment affects the quantum dot electronic structure, the optical absorption ~ross-section, charge separation, and transport in cadmium sele

Estilos ABNT, Harvard, Vancouver, APA, etc.

38

Gontijo, Campos Andre. "Quantum Control over Vast Time Scales and Length Scales." Thesis, Princeton University, 2017. http://pqdtopen.proquest.com/#viewpdf?dispub=10619678.

Texto completo da fonte

Resumo:

<p> Quantum control theory (QCT) is concerned with the active manipulation of phys- ical and chemical processes on the atomic and molecular scale. For a specified con- trol objective, and with restrictions imposed by many possible constraints, the time- dependent field required to manipulate the system in a desired way can be designed using quantum control theory. This dissertation proposes several novel applications of QCT to actively manipulate the dynamics of both quantum and classical systems with and without interactions with an external environment, in both relativistic and non-relativis

Estilos ABNT, Harvard, Vancouver, APA, etc.

39

Miller, Matthew Dean Holder Andrew J. "Applications of quantum chemistry to polymerization reactions and biological activity." Diss., UMK access, 2004.

Encontre o texto completo da fonte

Resumo:

Thesis (Ph. D.)--Dept. of Chemistry and School of Pharmacy. University of Missouri--Kansas City, 2004.<br>"A dissertation in chemistry and pharmaceutical science." Advisor: Andrew J. Holder. Typescript. Vita. Description based on contents viewed Feb. 27, 2006; title from "catalog record" of the print edition. Includes bibliographical references (leaves 206-221). Online version of the print edition.

Estilos ABNT, Harvard, Vancouver, APA, etc.

40

Wu, Xin [Verfasser]. "Semiempirical Quantum Chemistry on High-Performance Heterogeneous Computers / Xin Wu." Düsseldorf : Universitäts- und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2014. http://d-nb.info/1047440539/34.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

41

Murphy, Paul. "Development and applications of quantum chemistry to open shell systems." Thesis, Heriot-Watt University, 2017. http://hdl.handle.net/10399/3355.

Texto completo da fonte

Resumo:

This thesis investigates the applicability of a range of computational techniques across a range of open shell chemical systems from the geometrically simple but electronically complex to the geometrically complex but electronically simple. Initially an investigation into a range of geometrically simple but electronically complicated systems is presented. The Monte Carlo Configuration Interaction method (MCCI) is applied to challenging transition metals dimers such as ScNi in order to establish the ground state potential energy surface, from equilibrium bond lengths through to dissociation usi

Estilos ABNT, Harvard, Vancouver, APA, etc.

42

Carter, Emily Ann Goddard William A. "Finesse in quantum chemistry : accurate energetics relevant for reaction mechanisms /." Diss., Pasadena, Calif. : California Institute of Technology, 1987. http://resolver.caltech.edu/CaltechETD:etd-11212003-111159.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

43

Seshagiri, Lakshminarasimhan. "Performance analysis and middleware assisted adaptation for quantum chemistry computations." [Ames, Iowa : Iowa State University], 2009. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:1473257.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

44

Fujimoto, Kazuhiro. "Quantum chemistry studies on the functions of some photobiological molecules." 京都大学 (Kyoto University), 2007. http://hdl.handle.net/2433/136197.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

45

Bartlett, P. "Quantum dynamics of three body systems." Thesis, University of Oxford, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.354808.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

46

Bruno, Juan Diderot 1970. "Quantum mechanical studies of Heisenberg antiferromagnetic spin chains." Thesis, Massachusetts Institute of Technology, 1999. http://hdl.handle.net/1721.1/84735.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

47

Lopreore, Courtney Lynn. "Recent applications of the quantum trajectory method." Access restricted to users with UT Austin EID Full text (PDF) from UMI/Dissertation Abstracts International, 2001. http://wwwlib.umi.com/cr/utexas/fullcit?p3034933.

Texto completo da fonte

Estilos ABNT, Harvard, Vancouver, APA, etc.

48

Dinescu, Adriana. "Metals in Chemistry and Biology: Computational Chemistry Studies." Thesis, University of North Texas, 2007. https://digital.library.unt.edu/ark:/67531/metadc3678/.

Texto completo da fonte

Resumo:

Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crystal structure of the [(tBu3SiO)Cr(µ-OSitBu3)]2 complex. (3) The T-shaped geometry of a three-coordina

Estilos ABNT, Harvard, Vancouver, APA, etc.

49

Jarosz, Mirna 1981. "The physics and chemistry of transport in CdSe quantum dot solids." Thesis, Massachusetts Institute of Technology, 2004. http://hdl.handle.net/1721.1/16664.

Texto completo da fonte

Resumo:

Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2004.<br>Vita.<br>Includes bibliographical references.<br>This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.<br>Semiconductor quantum dots (QDs) have tunable opto-electronic properties and can be chemically synthesized and manipulated with ease, making them a promising novel material for many diverse applications. An understanding of the physics of charge transport in QDs is not only important for realizing QD based electron

Estilos ABNT, Harvard, Vancouver, APA, etc.

50

Wohlers-Reichel, Tim Fabian. "Engineering interactions for analog simulation of quantum chemistry in a linear Paul Trap." Thesis, The University of Sydney, 2022. https://hdl.handle.net/2123/27748.

Texto completo da fonte

Resumo:

The simulation of chemical reactions, specifically ultrafast photochemical reactions is notoriously difficult. Using classical computers, the computational cost to simulate these interactions scales exponentially. By using a controllable quantum device, the quantum hardware cost scaling is instead linear. With this method, it is possible to directly implement the Hamiltonian evolution of a particular quantum system of interest. This approach is known as analog quantum simulation. This thesis describes the experimental implementation of an analog quantum simulation using a trapped ion system. U

Estilos ABNT, Harvard, Vancouver, APA, etc.

Oferecemos descontos em todos os planos premium para autores cujas obras estão incluídas em seleções literárias temáticas. Contate-nos para obter um código promocional único!