Log in

Relevant bibliographies by topics / Reaction Mechanism - Theoretical Study / Dissertations / Theses

To see the other types of publications on this topic, follow the link: Reaction Mechanism - Theoretical Study.

Dissertations / Theses on the topic 'Reaction Mechanism - Theoretical Study'

Author: Grafiati

Published: 7 September 2023

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 dissertations / theses for your research on the topic 'Reaction Mechanism - Theoretical Study.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse dissertations / theses on a wide variety of disciplines and organise your bibliography correctly.

1

Markovi, Z., JP Engelbrecht, and S. Markovi. "Theoretical Study of the Kolbe-Schmitt Reaction Mechanism." A Journal of Chemical Sciences, 2002. http://encore.tut.ac.za/iii/cpro/DigitalItemViewPage.external?sp=1002008.

Full text

Abstract:

Abstract A theoretical study of the Kolbe-Schmitt reaction mechanism, performed using a DFT method, reveals that the reaction between sodium phenoxide and carbon dioxide proceedswith the formation of three transition states and three intermediates. In the first step of the reaction, a polarized ONa bond of sodium phenoxide is attacked by the carbon dioxide molecule, and the intermediate NaPh-CO2 complex is formed. In the next step of the reaction the electrophilic carbon atom attacks the ring primarily at the ortho position, thus forming two new intermediates. The final product, sodium salicyl

APA, Harvard, Vancouver, ISO, and other styles

2

Inagaki, Taichi. "Theoretical Study on Mechanism and Dynamics of Hydrogen Transfer Reaction." 京都大学 (Kyoto University), 2014. http://hdl.handle.net/2433/189341.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Pérez, Gallegos Ayax. "Theoretical study on the mechanism of the reaction catalyzed by protein kinase." Doctoral thesis, Universitat Autònoma de Barcelona, 2016. http://hdl.handle.net/10803/386487.

Full text

Abstract:

Malgrat el gran nombre d’estudis experimentals i computacionals sobre l’estructura i funció de les proteïnes quinases, els detalls exactes dels canvis estructurals i mecanístics dels passos individuals de la reacció catalítica de transferència del grup fosforil romanen incerts. En principi, els estudis computacionals poden subministrar informació minuciosa i una coneixença complementària al treball experimental, però aquest objectiu només es pot assolir si es fan servir els mètodes computacionals adequats i si el model teòric que s’utilitza representa correctament el sistema biològic. En aqu

APA, Harvard, Vancouver, ISO, and other styles

4

Moagi, Kgotso Herbet. "Reaction Mechanism of 2-monosubstituted Quinoxalines with Organolithium Compounds : a Theoretical Study." Diss., University of Pretoria, 2020. http://hdl.handle.net/2263/75182.

Full text

Abstract:

This dissertation describes the density functional theory (DFT) computational modelling of reactions between organolithium nucleophiles and various substituted quinoxalines. These reactions result in the functionalisation of the C (sp2)–H bond, thus substituting the sigma-hydrogen. The reactions are known as nucleophilic substitution of hydrogen (SNH) and are used by experimental chemists to form new C–C bonds. The SNH reactions are very important in various industries, e.g. in designing and manufacturing of pharmaceuticals. Quinoxaline is widely used in medicinal chemistry due to its various

APA, Harvard, Vancouver, ISO, and other styles

5

Nowroozi-Isfahani, Taraneh. "Theoretical study on the mechanism of removing nitrogen oxides using isocyanic acid." [Johnson City, Tenn. : East Tennessee State University], 2001. http://etd-submit.etsu.edu/etd/theses/available/etd-0528101-112444/unrestricted/nowroozi0621.pdf.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Jiménez, Halla José Óscar Carlos. "Theoretical study of catalytic reactions of carbenes: haptotropic rearrangements and the Dötz reaction." Doctoral thesis, Universitat de Girona, 2009. http://hdl.handle.net/10803/7942.

Full text

Abstract:

En aquesta tesi s'han estudiat mecanismes de reaccions de cicloanulació en carbens de Fischer a través de mètodes teòrics, concretament fent servir el nivell de teoria B3LYP/(Wachters' basis / 6-31G**). Els alcoxi- i amino carbens de pentacarbonil crom, ja siguin vinílics o aromàtics, reaccionen amb acetilè per produir fenols, naftols o derivats ciclopentadiè o indè substituïts amb el Cr(CO)3 coordinat, d'una manera regioselectiva. L'objectiu d'aquest treball és discutir ambudes reaccions competitives particularment a la reacció de Dötz, la qual durant els darrers anys ha estat explorada exper

APA, Harvard, Vancouver, ISO, and other styles

7

Zhang, Tianhou. "Theoretical Studies of Fuel Cell Reaction Mechanisms: Water and Oxygen on Platinum Electrodes." Case Western Reserve University School of Graduate Studies / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=case1215456813.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Tussupbayev, Samat. "Theoretical study of reactivity and dynamics of hybride-bridged diruthenium complexes and silylium." Doctoral thesis, Universitat de Girona, 2009. http://hdl.handle.net/10803/8052.

Full text

Abstract:

Esta tesis presenta un estudio computacional de los sistemas con hidruros puente. En la primera parte se estudia la química de complejos de dirutenio con cuatro hidruros puente. Esto incluye las siguientes reacciones: el intercambio del hidruro con hidrógeno molecular; la activación del enlace C-H del etileno para formar el complejo de bis(vinilo)-etileno; el acoplamiento C-C entre el etileno coordinado y dos ligandos vinilo para producir el complejo rutenaciclopentadieno. Al final de esta parte, se discuten a detalle los mecanismos de estas reacciones. Además, se demostró la importancia de la

APA, Harvard, Vancouver, ISO, and other styles

9

Fernández, Villanueva Estefanía. "Theoretical Study of the Geometrical, Electronic and Catalytic properties of Metal Clusters and Nanoparticles." Doctoral thesis, Universitat Politècnica de València, 2020. http://hdl.handle.net/10251/135277.

Full text

Abstract:

[ES] Dado su tamaño subnanométrico, los clusters metálicos están regidos por el confinamiento cuántico, lo que les hace más "moleculares" y menos "metálicos". En consecuencia, manifiestan propiedades que difieren con respecto a las de partículas más grandes del mismo elemento, y que a menudo son ventajosas para la catálisis de reacciones específicas. Además, su menor tamaño los hace más económicos, con una mayor superficie expuesta. Todo ello hace que los clusters sean opciones muy interesantes en catálisis, y su estudio, síntesis y aplicación ha crecido continuamente desde su descubrimiento e

APA, Harvard, Vancouver, ISO, and other styles

10

Acuña-Parés, Ferran. "Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts." Doctoral thesis, Universitat de Girona, 2016. http://hdl.handle.net/10803/398411.

Full text

Abstract:

One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen from water is considered the most promising energy carrier. In the natural photosynthesis the solar energy is stored into the carbohydrate chemical bonds derived from water and CO2. The key step of this process is the photo-oxidation of H2O molecules into O2, which provides the protons and electrons needed to produce H2. A detailed knowledge of the reaction mechanisms res

APA, Harvard, Vancouver, ISO, and other styles

11

Ishida, Toyokazu. "Theoretical Perspectives on the Reaction Mechanism of Serine Proteases." 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148355.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Boumaraf, Latra. "Etude des réactions chimiques dans les ammoniacates solides : application du système BaCl2/NH3 à la réfrigération solaire." Grenoble INPG, 1989. http://www.theses.fr/1989INPG0026.

Full text

Abstract:

Conception d'un dispositif experimental dans le but d'etudier les proprietes physiques et cinetiques des systemes bacl::(2)/nh::(3) et cacl::(2)/nh::(3). Mesures de vitesses de desorption et d'absorption. Modele d'optimisation des processus et experimentation d'un prototype de refrigeration a capteur solaire plan

APA, Harvard, Vancouver, ISO, and other styles

13

Markmann, Andreas. "Theoretical study of photoinduced reactions in ionic crystals mechanisms, energy dissipation and coherence effects." Thesis, University College London (University of London), 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.415331.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Takahashi, Toshifumi. "Experimental and Theoretical Studies on Unique Reactivities of Nickel Catalysts." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263674.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Ha, Heon Phil. "An experimental and theoretical study of the peritectic reaction." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.298262.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Morita, Akihiro. "Theoretical Study on Reaction Dynamics in Gas and Solution." 京都大学 (Kyoto University), 1995. http://hdl.handle.net/2433/160897.

Full text

Abstract:

本文データは平成22年度国立国会図書館の学位論文(博士)のデジタル化実施により作成された画像ファイルを基にpdf変換したものである<br>Kyoto University (京都大学)<br>0048<br>新制・論文博士<br>博士(理学)<br>乙第8838号<br>論理博第1270号<br>新制||理||916(附属図書館)<br>UT51-95-D431<br>(主査)教授加藤重樹, 教授廣田襄, 教授梶本興亜<br>学位規則第4条第2項該当

APA, Harvard, Vancouver, ISO, and other styles

17

Georgieva, Polina. "Quantum Chemical Modeling of Enzymatic Methyl Transfer Reactions." Doctoral thesis, Stockholm : Bioteknologi, Kungliga Tekniska högskolan, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-9695.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Gadea, Florent Xavier. "Theorie des hamiltoniens effectifs : applications aux problemes de diabatisation et de collision reactive." Toulouse 3, 1987. http://www.theses.fr/1987TOU30276.

Full text

Abstract:

Etude approfondie sur la theorie des hamiltoniens effectifs et analyse de leurs applications aux methodes de diabatisation et au traitement des collisions reactives. Propositions pour le calcul des valeurs propres de l'hamiltonien par des methodes de perturbation ou iteratives, pour l'emploi d'hamiltoniens effectifs dans le calcul des surfaces quasi diabatiques et le traitement general des collisions reactives. Application a la reaction cs+h::(2) etudiee par les methodes ab initio pour la geometrie colineaire : surfaces de potentiel, sections efficaces et mecanismes predominants

APA, Harvard, Vancouver, ISO, and other styles

19

Xidos, James Dimitrios. "A theoretical study of stereoselectivity in the Diels-Alder reaction." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape7/PQDD_0015/NQ47505.pdf.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Loewenberg, Michael Gavalas George R. "A theoretical study of reaction and diffusion in microstructured materials /." Diss., Pasadena, Calif. : California Institute of Technology, 1988. http://resolver.caltech.edu/CaltechETD:etd-06142006-135258.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Loutchko, Dimitri. "A Theoretical Study of the Tryptophan Synthase Enzyme Reaction Network." Doctoral thesis, Humboldt-Universität zu Berlin, 2018. http://dx.doi.org/10.18452/19384.

Full text

Abstract:

Das Enzym Tryptophan Synthase ist ein ausgezeichnetes Beispiel einer molekularen Fabrik auf der Nanoskala mit zwei katalytischen Zentren. Der katalytische Zyklus des Moleküls beruht zudem auf zahlreichen allosterischen Wechselwirkungen sowie der Übertragung des Intermediats Indol durch einen intramolekularen Tunnel. In dieser Arbeit wird das erste kinetische Modell eines einzelnen Tryptophan Synthase Moleküls konstruiert und analysiert. Simulationen zeigen starke Korrelationen zwischen den Zuständen der Katalysezentren sowie die Ausbildung von Synchronisation. Mit stochastischer Thermodynamik

APA, Harvard, Vancouver, ISO, and other styles

22

Gómez, Martínez Hansel. "Theoretical Study of the Catalytic Mechanism of Retaining Glycosyltransferases." Doctoral thesis, Universitat Autònoma de Barcelona, 2013. http://hdl.handle.net/10803/133280.

Full text

Abstract:

Las Glicosiltransferasas (GTs) son las enzimas responsables de la síntesis de glicanos, las moléculas orgánicas más abundantes en la naturaleza. Su relevancia biológica hace necesario el conocimiento de su mecanismo catalítico, que es todavía cuestión de debate en el caso de las GTs con retención de configuración. La presente tesis doctoral se centra en el mecanismo catalítico de estas enzimas desde un punto de vista computacional. Más específicamente, se realizó un estudio utilizando aproximaciones de la Mecánica Cuántica y la Mecánica Molecular (QM/MM) para tres GTs con retención de c

APA, Harvard, Vancouver, ISO, and other styles

23

Gérard, Thomas. "Theoretical study of spatiotemporal dynamics resulting from reaction-diffusion-convection processes." Doctoral thesis, Universite Libre de Bruxelles, 2011. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209861.

Full text

Abstract:

Dans les réacteurs industriels ou dans la nature, l'écoulement de fluides peut être couplé à des réactions chimiques. Dans de nombreux cas, il en résulte l'apparition de structures complexes dont les propriétés dépendent entre autres de la géométrie du système.<p><p>Dans ce contexte, le but de notre thèse a été d'étudier de manière théorique et sur des modèles réaction-diffusion-convection simples les propriétés de dynamiques spatio-temporelles résultant du couplage chimie-hydrodynamique. <p>Nous nous sommes focalisés sur les instabilités hydrodynamiques de digitation visqueuse et de densité q

APA, Harvard, Vancouver, ISO, and other styles

24

Asai, Yoshihiro. "A Theoretical Study on the Mechanism of the Vibronic Coupling." Kyoto University, 1986. http://hdl.handle.net/2433/74691.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Crowley, J. N. "A study of reaction mechanism by matrix isolation / FTIR spectroscopy." Thesis, University of East Anglia, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378892.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Prat, Resina Xavier. "Study of the reaction mechanism in Mandelate racemase enzyme: reaction path and dynamical sampling approaches." Doctoral thesis, Universitat Autònoma de Barcelona, 2004. http://hdl.handle.net/10803/3175.

Full text

Abstract:

En aquesta tesi s'ha dissenyat i aplicat diferents eines teòriques i computacionals per a l'estudi de la reactivitat de l'enzim Mandelat Racemasa.<br/>L'enzim Mandelat Racemasa catalitza la interconversió dels dos enantiòmers (S) i (R) de l'àcid mandèlic a una velocitat semblant. El mecanisme de reacció que es postula experimentalment passa per l'abstracció d'un protó molt poc àcid. Aquesta reacció molt poc favorable en medi aquós l'enzim la catalitza a una velocitat sorprenentment alta.<br/>Fent un estudi Mecànica Quàntica / Mecànica Molecular (QM/MM) de la reactivitat de l'enzim s'han troba

APA, Harvard, Vancouver, ISO, and other styles

27

Patterson, Nicky Paul. "Study of 28,27,26,25Ne and 29,28,27 Na isotpes via the single neutron knockout reaction reaction mechanism." Thesis, University of Surrey, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.529443.

Full text

APA, Harvard, Vancouver, ISO, and other styles

28

Miedzinska, K. M. E. (Katarzyna Malgorzata Ewa) Carleton University Dissertation Chemistry. "A study of the redox mechanism of exchanged zeolites." Ottawa, 1985.

Find full text

APA, Harvard, Vancouver, ISO, and other styles

29

Ina, Toshiaki. "Study on Cathodic Reaction Mechanism of All Solid State Electrochemical Devices." Kyoto University, 2012. http://hdl.handle.net/2433/157658.

Full text

Abstract:

Kyoto University (京都大学)<br>0048<br>新制・課程博士<br>博士(人間・環境学)<br>甲第16947号<br>人博第590号<br>新制||人||141(附属図書館)<br>23||人博||590(吉田南総合図書館)<br>29622<br>京都大学大学院人間・環境学研究科相関環境学専攻<br>(主査)教授内本喜晴, 教授杉山雅人, 教授田部勢津久, 准教授藤原直樹, 准教授雨澤浩史<br>学位規則第4条第1項該当

APA, Harvard, Vancouver, ISO, and other styles

30

Eyles, Chris J. "An experimental and theoretical study of the dynamics of atom-molecule scattering." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:d887db09-915e-4b3b-80e0-e9f1684518db.

Full text

Abstract:

In this thesis, a joint experimental and theoretical study of the dynamics of atom- molecule collisions will be presented. The focus of this study will be conducted towards the precise, quantitative theoretical description of the collision dynamics in terms of the vectors <strong>k</strong>, <strong>k'</strong>, <strong>j</strong>, and <strong>j'</strong> (the incoming and outgoing relative momenta associated with the collision, and the initial and final rotational angular momentum of the target diatom respectively) that define the collision, and on the experimental measurement of these vector

APA, Harvard, Vancouver, ISO, and other styles

31

Buyens, Dominique. "Alkylation of adenine : a synthetic and computational study of the reaction mechanism." Diss., University of Pretoria, 2015. http://hdl.handle.net/2263/64255.

Full text

Abstract:

This dissertation describes the benzylation of adenine under basic conditions, the unequivocal determination of the identity of the products of this reaction, an exploration of the effect of solvent on the reaction, a thorough computational study of the reaction mechanism and an investigation into the hydrogen-deuterium exchange reaction of the N-benzyladenine products and related compounds. The preferential sites of alkylation of adenine under basic conditions in DMSO were proven to be the N9 and N3 positions. X-ray crystal structures were obtained for both compounds. Formation of the N9-ben

APA, Harvard, Vancouver, ISO, and other styles

32

Dunn, Cameron R. "A crystallographic study of structural changes in L-lactate dehydrogenase induced by the binding substrate." Thesis, University of Bristol, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.330195.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Zhang, Lipeng. "Theoretical study of oxygen reduction reaction catalytic properties of defective graphene in fuel cells." Thesis, The University of Akron, 2015. http://pqdtopen.proquest.com/#viewpdf?dispub=3718274.

Full text

Abstract:

<p> In this dissertation density functional theory (DFT) was applied to study the electronic structure and catalytic properties of graphene containing different types of defects. These defects includes hetero-atoms such as nitrogen, sulfur doped graphene, point defects such as Stone-Wales defects, single vacancy, double vacancies and substituting pentagon ring at zigzag edge, line defects such as pentagon-heptagon carbon ring chains, pentagon-pentagon-octagon carbon ring chains locating at the middle of graphene. The mechanisms of oxygen reduction reaction (ORR) were studied on these defective

APA, Harvard, Vancouver, ISO, and other styles

34

Neave, Greg William. "A theoretical study of the reaction chemistry of group 10 metal-alkoxides and -amides." Thesis, Heriot-Watt University, 2004. http://hdl.handle.net/10399/329.

Full text

APA, Harvard, Vancouver, ISO, and other styles

35

Hasegawa, Jun-ya. "Theoretical Study on the Excited States and Electron Transfer Reactions in Photosynthetic Reaction Center." Kyoto University, 1998. http://hdl.handle.net/2433/77871.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Zhang, Lipeng. "Theoretical Study of Oxygen Reduction Reaction Catalytic Properties of Defective Graphene in Fuel Cells." University of Akron / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=akron1374245184.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Benitez, Diego Goddard William A. "Theoretical study of the mechanism of olefin metathesis and synthesis of cyclic polymers /." Diss., Pasadena, Calif. : California Institute of Technology, 2005. http://resolver.caltech.edu/CaltechETD:etd-08132004-132724.

Full text

APA, Harvard, Vancouver, ISO, and other styles

38

Aono, Shinji. "Theoretical Study of Electrostatic Solvent Effects within Free Energy Expression and Application to Solvated Reaction." 京都大学 (Kyoto University), 2010. http://hdl.handle.net/2433/126827.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Yamamoto, Takeshi. "Theoretical study on the mode-specific unimolecular dissociation reaction HFCO→HF+CO by quantum dynamics calculations." 京都大学 (Kyoto University), 2000. http://hdl.handle.net/2433/181139.

Full text

APA, Harvard, Vancouver, ISO, and other styles

40

Hyman, Matthew P. "A theoretical study of the electrocatalytic oxygen reduction reaction and related reactions on platinum group metals." Connect to online resource, 2007. 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:3273680.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Lai, Chun-Liang, and 賴俊良. "Theoretical Study on the Mechanism of N-Heterocyclic Carbene Catalyzed Transesterification Reaction." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/71096271416200896005.

Full text

APA, Harvard, Vancouver, ISO, and other styles

42

陳皆宏. "A Theoretical Study on the Mechanism of Reaction of Type-2 Alkene with Amino acid." Thesis, 2018. http://ndltd.ncl.edu.tw/handle/6n3997.

Full text

Abstract:

碩士<br>國立彰化師範大學<br>化學系<br>106<br>The post-translational modification of protein refers that amino acid, such as thiol groups of cysteine, imidazole moiety of histidine and the ε-amino group of lysine residues, form adducts with electrophiles, and modify protein’s structures and functions. Nitro-fatty acids (NO2-FA) exert protective and anti-inflammatory via Michael addition to thiol groups in post-translational modifications, they have been shown to be beneficial in treating diseases such as diabetes, renal injury, and endotoxemia. Similar to NO2-FA, 15-deoxy-Δ12,14-prostaglandin J2 (15d-PGJ2)

APA, Harvard, Vancouver, ISO, and other styles

43

楊仲瑜. "theoretical study of reaction mechanisms of some simple organic molecules." Thesis, 2004. http://ndltd.ncl.edu.tw/handle/01740225680548232350.

Full text

Abstract:

碩士<br>國立臺灣師範大學<br>化學研究所<br>92<br>We carried out theoretical studies for two important reactions involving HNCO peptide bond: 1. the methylation of Hydroxamic Acid (RC(=X)NHOH, X=O、R=H) and its derivatives (X=S、R=CH3,Cl,CHCH2) with diazomethane , and 2. the thermal deamination and denitrosation of N-Nitrosoamides . The descriptions are following: Part 1： There are seven possible pathways of methylation of (Z)HAs to generate O-alkylation and N-alkylation products. Path Z7 generating (Z)O,O-dimethylhydroxamates 9 has the lowest energy barrier 17.24 kcal/mol. The reaction between HA

APA, Harvard, Vancouver, ISO, and other styles

44

Wang, Shu Hua, and 王樹華. "Theoretical Study on Droplet Ignition with Various Chemical Reaction Mechanisms." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/38801886341469446582.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Lin, Ta-Sheng, and 林達昇. "Theoretical Study on the Reaction Mechanisms of Rh with CO2 and N2O." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/56457709761793519493.

Full text

Abstract:

碩士<br>中原大學<br>化學研究所<br>102<br>In this thesis, theoretical calculations and the use of electronic density functional theory (Density Functional Theory), two major gas and carbon dioxide and nitrous oxide catalytic reaction do the calculation and study the reaction mechanism for the transition metals are rhodium (Rhodium, Rh). Here we first electrically neutral rhodium, with a positively charged rhodium, carbon dioxide, nitrous oxide, the first structural optimization, process reaction, rhodium metal structural optimization using B3LYP/SDD first, then CCSD (T) / SDD single point calculation

APA, Harvard, Vancouver, ISO, and other styles

46

Yang, Chung-Yu, and 楊崇佑. "A theoretical study about substituent effect of 3,4-dimethylenethiophene and reaction mechanism of its derivatives (sultine and sulfolene)." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/40496661365632106519.

Full text

Abstract:

碩士<br>國立清華大學<br>化學系<br>93<br>Sultine is also regarded as the precursor for producing diradical molecule, o-xylene(4). Recently W.-S. Chung synthesize a series of sultine(14) which may be the derivative of 3,4-dimethylenethiophene(8), and then discuss the thermo-reaction related to them. According the result, the isomeric reaction between sultine and sulfolene(15) is discovered accompanied with thermo-reaction of sultine and Nucleophile. This thesis first focuses on the molecular properties and substituent effect of 3,4-dimethylenethiophene(8) by using of the Density Fuctinoal Theory(DFT) . The

APA, Harvard, Vancouver, ISO, and other styles

47

Ma, Ching-kit, and 馬正杰. "Theoretical Study of Surface Reaction of SiH4,Si2H6,GeH4 and Ge2H6 on Si(100)-2x1 surface : Mechanism and Kinetics." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/46732039796341889671.

Full text

Abstract:

碩士<br>國立臺灣科技大學<br>化學工程系<br>93<br>Modeling of chemical vapor deposition (CVD) processes requires knowledge of the gas-flow dynamics and chemical reaction occurring in the reactor. In order to go beyond simple growth rate predictions based on the lumped kinetics from incomplete experimental kinetic data , quantum chemistry techniques are used to investigate kinetics of chemical reaction involved in the adsorption of SiH4, GeH4 Si2H6, Ge2H6 on the Si (100) surface. Ab initio calculations have been used to determine the structures, energetics and vibration frequency of initial, final and transitio

APA, Harvard, Vancouver, ISO, and other styles

48

Chin, Chih-Hao, and 金之豪. "1. Theoretical study of the Reaction Mechanism of B + CO2; BO, BS, B2O2 + H2 2. Synthesis and Superconductivity of Ca-doped NdBa2Cu3Oy." Thesis, 2004. http://ndltd.ncl.edu.tw/handle/24909796359156612089.

Full text

Abstract:

博士<br>淡江大學<br>化學學系<br>92<br>Part I This thesis deals with the calculation of reaction mechanism of B + CO2; BO, BS, B2O2 + H2; AlO +2 NO by density functional theory at B3LYP/6-311+G(d) and B3LYP/6-311+G(d,p) level. To find the potential energy diagram of above molecules in the reaction and analyzed their relationships. There are three reactions we studied and they are rendered here. 　　Ab initio and density functional G2M(MP2)//B3LYP/6-311+G(d) calculations have been carried out to investigate the potential energy surface for the B + CO2  BO + CO reaction. The most fav

APA, Harvard, Vancouver, ISO, and other styles

49

Chi, Ziang Chaung, and 莊季臻. "Theoretical Study of the Oxidation –reduction reaction mechanisms of Cr(VI)O42-、As(III)O33- 、S(IV)O32- and P(III)O33-with Fe(VI)O42-." Thesis, 2015. http://ndltd.ncl.edu.tw/handle/nad8cv.

Full text

Abstract:

碩士<br>東海大學<br>化學系<br>103<br>In this thesis, we study the oxidation - reduction reaction mechanisms of Cr(VI)O42-, As(III)O33-, S(IV)O32-and P(III)O33-with Fe(VI)O42-of oxidation - reduction reaction by DFT(Density Functional Theory ) methodB3LYP/6-311++G**in Gaussian 09 for gaseous state and aqueous state by PCM method. Our results have shown that it would be thermodynamically more favorable for the oxidation- reduction reaction in the form of electron transfer when Fe(VI)O42-react with Cr(VI)O42-, As(III)O33-, S(IV)O32-and P(III)O33-in gas state and in aqueous state.

APA, Harvard, Vancouver, ISO, and other styles

50

Chang, I.-Ya, and 張怡雅. "Theoretical Studies of Potential Energy Surface and Reaction Mechanism of Photochemical Reactions." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/47465997626933934701.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!