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Dissertations / Theses on the topic 'Molecular mechanics and quantum-chemical calculations'

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Published: 4 June 2021

Last updated: 9 February 2022

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1

Bull, James. "Application of Quantum Mechanics to Fundamental Interactions in Chemical Physics: Studies of Atom-Molecule and Ion-Molecule Interactions Under Single-Collision Conditions: Crossed Molecular Beams; Single-Crystal Mössbauer Spectroscopy: Microscopic Tensor Properties of ⁵⁷Fe Sites in Inorganic Ferrous High-Spin Compounds." Thesis, University of Canterbury. Department of Chemistry, 2010. http://hdl.handle.net/10092/4292.

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As part of this project and in preparation for future experimental studies of gas-phase ion-molecule reactions, extensive modification and characterization of the crossed molecular beam machine in the Department of Chemistry, University of Canterbury has been carried out. This instrument has been configured and some preliminary testing completed to enable the future study of gas-phase ion-molecule collisions of H⁺₃ and Y⁻ (Y = F, Cl, Br) with dipole-oriented CZ₃X (Z = H, F and X = F, Cl, Br). Theoretical calculations (ab initio and density functional theory) are reported on previously experime

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2

Mačernis, Mindaugas. "Aplinkos poveikis fotoindukuotiems reiškiniams organinėse molekulėse." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20110307_144829-49678.

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Disertacijoje nagrinėjamas galimas aplinkos poveikis organinių molekulių elektroninių būsenų savybėms. Tam tikslui yra naudojami kompiuterizuotieji kvantinės mechanikos metodai, kuriais remiantis nagrinėjamos įvairių molekulių savybės. Ištirtos 2-(N-metil-α-iminoethyl)-fenol ir N-triphenylmethylsalicylidene imine molekelulių, esančių poliniame tirpiklyje, struktūros pagrindinėje ir sužadintose elektroninėse būsenose. Pirmą kartą parodyta, kad, norint gauti teisingą kokybinį ir artimą kiekybiniam vidujmolekulinės protono pernašos potencinės energijos paviršių, būtina atsižvelgti į polinių tir

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3

Schöneboom, Jan Claasen Curd. "Combined quantum mechanical - molecular mechanical calculations on cytochrome P450cam." [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=968865267.

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4

Galek, Peter Tadeusz A. "Atomic and molecular electronic structure and quantum chemical calculations with quantum Monte Carlo." Thesis, University of Cambridge, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.614146.

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5

Banks, A. J. "Quantum mechanical calculations in vibrational relaxation in molecular collisions." Thesis, University of Cambridge, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383067.

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6

Mirsakiyeva, Amina. "Quantum Mechanical Calculations of Thermoelectrical Polymers and Organic Molecules." Licentiate thesis, KTH, Materialfysik, MF, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-168430.

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The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of “green energy” and “greenchemistry” compounds. First, we have investigated the electronic structure of the poly(3,4-ethylene-dioxythiophene) (PEDOT) and its derivatives - the best studied and successfully implemented by industry organic thermoelectric material. Its transparency, low toxicity and high stability in th

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7

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.

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<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

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8

Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.

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In this thesis, six small molecules (S-allylcysteine, S-allyl mercaptocysteine, allicin, methyl propyl disulfide, allyl methyl sulfide and dipropylsulfide) that are found in garlic and onion, and are known to be beneficial for human health were studied using molecular mechanics, semi-empirical methods, ab-initio (Restricted Hartree Fock), and density functional theory. Using the same methods, a synthetic pyrethroid pesticide molecule, called cyfluthrin, was also studied. Structural, vibrational and electronic properties of these molecules were found. These theoretical studies could clarify the

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9

Atilhan, Selma. "Molecular dynamics simulation of montmorillonite and mechanical and thermodynamic properties calculations." [College Station, Tex. : Texas A&M University, 2007. http://hdl.handle.net/1969.1/ETD-TAMU-1263.

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10

Langlois, Jean-Marc Goddard William A. "New methods for ab initio quantum mechanical calculations in molecular and crystalline systems /." Diss., Pasadena, Calif. : California Institute of Technology, 1994. http://resolver.caltech.edu/CaltechETD:etd-12042007-081615.

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11

Rust, Mike. "The Approximate Inclusion of Triple Excitations in EOM-type Quantum Chemical Methods." Scholarship @ Claremont, 2001. https://scholarship.claremont.edu/hmc_theses/135.

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In non-relativistic quantum mechanics, stationary states of molecules and atoms are described by eigenvectors of the Hamiltonian operator. For one-electron systems, such as the hydrogen atom, the solution of the eigenvalue problem (Schro ̈dinger’s equation) is straightforward, and the results show excellent agreement with experiment. Despite this success, the multi electron problem corresponding to virtually every system of interest in chemistry has resisted attempts at exact solution. Perhaps the most popular method for obtaining approximate, yet very accurate results for the ground states of

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12

Kendall, Treavor Allen. "Exploring Siderophore-Mineral Interaction Using Force Microscopy and Computational Chemistry." Diss., Virginia Tech, 2003. http://hdl.handle.net/10919/26961.

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The forces of interaction were measured between the siderophore azotobactin and the minerals goethite (FeOOH) and diaspore (AlOOH) in solution using force microscopy. Azotobactin was covalently linked to a hydrazide terminated atomic force microscope tip using a standard protein coupling technique. Upon contact with each mineral surface, the adhesion force between azotobactin and goethite was two to three times the value observed for the isostructural Al-equivalent diaspore. The affinity for the solid iron oxide surface reflected in the force measurements correlates with the specificity of

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13

Viger-Gravel, Jasmine. "Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32851.

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Solid-state nuclear magnetic resonance (SSNMR) has proven to be a useful tool in the characterization of non-covalent interactions such as hydrogen bonding and cation-π interactions. In recent years, the scientific community has manifested a renewed interest towards an important class of non-covalent interaction, halogen bonding (XB), as it has applications in various fields such as crystal engineering and biological processes. This dissertation demonstrates that NMR parameters measured in the solid state are sensitive to changes in electronic structure, which are caused by halogen bonds.

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14

Rossich, Molina Estefanía. "Addressing the reactivity of biomolecules in the gas phase : coupling tandem mass spectrometry with chemical dynamics simulations." Thesis, Université Paris-Saclay (ComUE), 2016. http://www.theses.fr/2016SACLE043.

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Durant cette thèse, nous avons abordé l'étude de la réactivité en phase gazeuse des biomolécules. L’avènement des techniques d’ionisation douces telle que l’ionisation par éléctronébulisation, a rendu possible ces dernières années, la formation d'ions en phase gazeuse sans dégrader la biomolécule étudiée.La Dissociation Induite par Collision (CID) est un cas particulier de spectrométrie de masse en tandem, que nous avons utilisée durant ce travail. Le principe du CID est d'activer les modes rovibrationnelles d’un système moléculaire ionique par collision avec un gaz inerte, ce qui augmente la

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15

Sharkey, Keeper Layne. "Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/560835.

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Due to the fast increasing capabilities of modern computers it is now feasible to calculate spectra of small atom and molecules with the greater level of accuracy than high-resolution measurements. The mathematical algorithms developed and implemented on high performance supercomputers for the quantum mechanical calculations are directly derived from the first principles of quantum mechanics. The codes developed are primarily used to verify, refine, and predict the energies associated within a given system and given angular momentum state of interest. The Hamiltonian operator used to determine

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16

Jäger, Norbert. "Molekülmechanische und quantenchemische Berechnung der räumlichen und elektronischen Struktur von Vanadium(IV)- und Oxo-Rhenium(V)-Chelaten dreizähnig diacider Liganden." Phd thesis, Universität Potsdam, 1998. http://opus.kobv.de/ubp/volltexte/2005/154/.

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In dieser Arbeit wurden die Molekülstrukturen und die elektronischen Eigenschaften von Vanadium(IV)- und Oxo-Rhenium(V)-Chelaten mit einem kombinierten molekülmechanisch-quantenchemischen Ansatz untersucht, um sterische und elektronische Effekte der Komplexierung mit einem theoretischen Modell zu quantifizieren. Es konnte gezeigt werden, daß auf diese Weise detaillierte Aussagen zu den Bindungsverhältnissen der Metallchelate getroffen werden können. Die Berechnung der Molekülstrukturen gelingt mit exzellenter Übereinstimmung mit den Kristallstrukturen der Komplexe. Die molekülmechanischen Bere

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17

Silva, Junior Mario Ramos da [Verfasser], Walter [Akademischer Betreuer] Thiel, and Christel M. [Akademischer Betreuer] Marian. "Quantum Mechanics, Molecular Mechanics of electronically excited states and assessment of method for calculating vertical excitation energies / Mario Ramos da Silva Junior. Betreuer: Walter Thiel ; Christel M. Marian." Düsseldorf : Universitäts- und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2011. http://d-nb.info/1015458750/34.

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18

Fayon, Pierre. "Développement d’un schéma de couplage QM/MM (Quantum Mechanic / Molecular Mechanic) pour les états excités localisés dans les matériaux hybrides organique-inorganiques." Thesis, Pau, 2011. http://www.theses.fr/2011PAUU3018/document.

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Ces dernières années, la mise au point de matériaux hybrides organique-inorganiques a fait l’objet d’un intérêt grandissant dans le domaine de la chimie verte. Les matériaux hybrides a base de silice fonctionnalisée par des molécules organiques possèdent des propriétés modulables, permettant leur application dans plusieurs domaines (photochimie, médecine, dépollution . . .). D’un point de vue théorique, le challenge d’une telle étude résulte dans la détermination des propriétés d’optiques. En effet, la taille de ces systèmes ne permet pas un traitement de ces derniers d’un point de vue stricte

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19

Guymon, Clint Gordon. "MPSA Effects on Copper Electrodeposition: Understanding Molecular Behavior at the Electrochemical Interface." BYU ScholarsArchive, 2005. https://scholarsarchive.byu.edu/etd/333.

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In this work the structure of the electrochemical metal-liquid interface is determined through use of quantum mechanics, molecular simulation, and experiment. Herein are profiled the molecular dynamics details and results of solid-liquid interfaces at flat non-specific solid surfaces and copper metal electrodes. Ab initio quantum-mechanical calculations are reported and define the interatomic potentials in the simulations. Some of the quantum-mechanical calculations involve small copper clusters interacting with 3-mercaptopropanesulfonic acid (MPSA), sodium, chloride, bisulfate and cuprous ion

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20

Brinne, Roos Johanna. "Reaction dynamics on highly excited states." Doctoral thesis, Stockholms universitet, Fysikum, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122.

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In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentia

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21

Svärd, Michael. "Crystal Polymorphism of Substituted Monocyclic Aromatics." Licentiate thesis, KTH, Chemical Engineering and Technology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-10501.

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McGuire, Kelly Lewis. "Governing Dynamics of Divalent Copper Binding by Influenza A Matrix Protein 2 His37 Imidazole." BYU ScholarsArchive, 2020. https://scholarsarchive.byu.edu/etd/8647.

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Influenza A is involved in hundreds of thousands of deaths globally every year resulting from viral infection-related complications. Previous efforts to subdue the virus by preventing proper function of wild-type (WT) neuraminidase (N), and M2 proteins using oseltamivir and amantadine (AMT) or rimantadine (RMT), respectively, exhibited success initially. Over time, these drugs began exhibiting mixed success as the virus developed drug resistance. M2 is a proton channel responsible for the acidification of the viral interior which facilitates release of the viral RNA into the host. M2 has a His

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23

Mançois, Fabien. "Nouveaux composés photochimiques dédiés aux applications optiques non linéaires." Thesis, Bordeaux 1, 2009. http://www.theses.fr/2009BOR13930/document.

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Lors de ce travail de thèse, nous avons effectué des recherches sur des chromophores organiques. Notre étude s’est portée sur la commutation des propriétés optiques linéaires et non linéaires via l’étude d’interrupteurs organiques multi-adressables. Notre étude s’est portée plus particulièrement sur la famille des dérivés de l’indolino-oxazolidine. Ce type de molécule présente l’avantage d’avoir deux voix de commutations distinctes par photochromisme et acidochromisme. Nous avons recherché le lien entre la structure des molécules et leurs propriétés optiques par une étude combinée originale th

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24

Barucha-Kraszewska, Justyna. "Experimental and stimulation analyses of fluorescent solvent relaxation process in biomembranes : Inflence of ions and molecular interpretation of the dye dynamics." Thesis, Besançon, 2012. http://www.theses.fr/2012BESA3010/document.

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De nombreux processus biologiques liés aux membranes cellulaires lipidiques sont encore très mal connus. La présence d'eau et d'ions à l'interface influence les propriétés structurelles et dynamiques de la bicouche lipidique. Les techniques de fluorescence sont très utiles pour étudier les membranes en raison de la grande sensibilité des sondes à leur environnement. Nous avons utilisé la technique de relaxation de solvant (SR) pour explorer l'hydratation et la mobilité de l'eau. Nous avons également réalisé des calculs quantiques (QM) et des dynamiques moléculaires (DM) pour étayer nos expérie

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Adamovic, Ivana. "Solvation!" Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2004. http://www.osti.gov/servlets/purl/835373-NLtQXD/webviewable/.

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19 Dec 2004.<br>Published through the Information Bridge: DOE Scientific and Technical Information. "IS-T 2009" Ivana Adamovic. 12/19/2004. Report is also available in paper and microfiche from NTIS.

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Haldar, Susanta. "Teoretická studie nekovalentních interakcí, od malých molekul k biomolekuklám." Doctoral thesis, 2015. http://www.nusl.cz/ntk/nusl-347456.

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xv Abstract The aim of this thesis is to investigate the accurate stabilization energy and binding free energy in various non-covalent complexes spanned from small organic molecules to biomolecules. Non-covalent interactions such as H-bonds, π...π stacking and halogen bonds are mainly responsible for understanding of most biological processes, such as small molecule interactions with surface, protein-ligand binding in the cell machinery, etc. In the thesis, different non-covalent complexes such as graphene…electron donor- acceptor complexes, DNA base pair interaction with silica surface, etc,

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Leu, Shyn-Yi, and 呂世伊. "Quantum Chemistry Calculations for Molecular Ground State Energy and Chemical Reactions." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/83041225861563722937.

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博士<br>國立臺灣大學<br>化學學系<br>82<br>The thesis contains two topics, in the first part, a new calculational strategy was developed for molecular electronic system; and UMP4/6-31+G*//UHF/6-31+G* level calculations for reductive cleavage reactions were performed in the second part. For the calculations of electronic systems, in addition to the common-used ab-initio method, a new method, named Quantum Monte Carlo, using random-walks can also yield the exact solution of Schrodinger equation. Two funda

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Schöneboom, Jan Claasen Curd [Verfasser]. "Combined quantum mechanical - molecular mechanical calculations on cytochrome P450cam / vorgelegt von Jan Claasen Curd Schöneboom." 2003. http://d-nb.info/968865267/34.

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Langlois, Jean-Marc. "New methods for ab initio quantum mechanical calculations in molecular and crystalline systems." Thesis, 1994. https://thesis.library.caltech.edu/4780/1/Langlois_jm_1994.pdf.

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NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document. This thesis deals with the development of new methods for doing ab initio quantum mechanical calculations of electronic wavefunctions of large molecules and crystalline systems with the emphasis on inclusion of electronic correlation or many body effects using generalized valence-bond (GVB) wavefunctions. Chapters 1 and 2 describe two necessary steps for using the generalized valence-bond (GVB) formalism in large molecular systems. In Chapter 1 a fast method for generating GVB t

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Ali, H. R. H., Howell G. M. Edwards, John Kendrick, Tasnim Munshi, and Ian J. Scowen. "An experimental and computational study on the epimeric contribution to the infrared spectrum of budesonide." 2010. http://hdl.handle.net/10454/4620.

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No<br>Budesonide is a mixture of 22R and 22S epimers. The epimeric content of budesonide was reported in both British and European pharmacopoeias to be within the range of 60-49/40-51 for R and S epimers, respectively. In this work, contribution of the two epimers to the overall infrared spectrum of budesonide has been investigated by quantum chemical calculations.

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"Some chemical applications of the Gaussian-2 and Gaussian-3 methods." 2000. http://library.cuhk.edu.hk/record=b5890374.

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Chien Siu-Hung.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2000.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Abstract (English)<br>Abstract (Chinese)<br>Acknowledgements<br>Table of Contents<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- The Gaussian-2 Method<br>Chapter 1.2 --- The Gaussian-3 Method<br>Chapter 1.3 --- The G3 Method with Reduced Moller-Plesset Order and Basis Set<br>Chapter 1.4 --- Calculated Thermochemical Data<br>Chapter 1.5 --- Remark on the Location of Transition State<br>Chapter 1.6 --- Scope of the Thesis<b

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Hsieh, Chu-Chun, and 謝筑鈞. "Exploring the dynamics of reaction N(2D)+C3H6 with crossed-molecular-beam experiments and quantum-chemical calculations." Thesis, 2010. http://ndltd.ncl.edu.tw/handle/97108718818347352718.

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碩士<br>國立交通大學<br>應用化學研究所<br>98<br>The reaction of N (2D) + C3H6 was investigated by crossed molecular beam technique and quantum-chemical calculations. Nitrogen atom was generated by a high-voltage discharge device. The collision energy is about 5.3 kcal mol-1. The products are ionized by a tunable VUV radiation then selected by a quadrupole mass filter. Finally we obtained the time-of-flight spectra of products. After simulating the time-of-flight spectra, we obtained the distribution of translational energy and the distribution of angular distribution under center of mass frame. In order to r

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"Theoretical study of the structures, energetics and reactions of some chemical systems." 2005. http://library.cuhk.edu.hk/record=b5892564.

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Lam Chow Shing.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2005.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Thesis Examination Committee --- p.i<br>Abstract --- p.ii<br>Acknowledgements --- p.iv<br>Table of Contents --- p.v<br>List of Tables --- p.vii<br>List of Figures --- p.viii<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- The Gaussian-3 Method --- p.1<br>Chapter 1.2 --- The G3 Method with Reduced MΦller- Plesset Order and Basis Set --- p.2<br>Chapter 1.3 --- Density Functional Theory (DFT) --- p.3<br>Chapter 1.4 -

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"Ab initio study of the structures, energetics and reactions of some chemical systems." 2002. http://library.cuhk.edu.hk/record=b5896030.

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Li Chi-Lun.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2002.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Abstract --- p.i<br>Acknowledgements --- p.iii<br>Table of Contents --- p.iv<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- Remark on the Location of Transition Structures --- p.1<br>Chapter 1.2 --- Scope of the Thesis --- p.1<br>Chapter 1.3 --- References --- p.2<br>Chapter Chapter 2 --- "A Gaussian-3 Study on the Photodissociation of Phenylacetylene and Formation of 1,3,5-Hexatriyne" --- p.5<br>Chapter 2.1 --- Introd

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"Gaussian-3 studies of the structures, bonding, and energetics of selected chemical systems." 2002. http://library.cuhk.edu.hk/record=b5895988.

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Law Chi-Kin.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2002.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Abstract --- p.i<br>Acknowledgements --- p.iii<br>Table of Contents --- p.iv<br>List of Tables --- p.vi<br>List of Figures --- p.viii<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1<br>Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2<br>Chapter 1.3 --- The Gaussian-3X Method --- p.2<br>Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3<br>Ch

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Yu, Zong-Hua, and 余宗樺. "Molecular Conformation, Packing Structure, and Charge Transfer Behavior of Poly (3-Hexylthiophene)-based Materials Via Molecular Dynamics simulations and Quantum Mechanical Calculations." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/71734434297212509471.

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碩士<br>國立臺灣大學<br>高分子科學與工程學研究所<br>99<br>We use molecular dynamics and quantum mechanical calculations to explore the system of Poly (3-Hexylthiophene) P3HT which contains different numbers of side chain thiophenes. We compare our system and P3HT system with respect to the conformations of polymer chains, stacking, and charge mobility. In this study, there are four types, type I~ Type IV , in different materials, A1~A4. We found all the Type II have the lowest energy and regular stacking. As the numbers of thiophenes increase, both main chain and side chain have regular arrangement and maintain o

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"Ab initio study of the structures, reactions, and energetics of some novel chemical species." 1999. http://library.cuhk.edu.hk/record=b5889892.

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Lau Kai-Chung.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 1999.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Abstract<br>Acknowledgements<br>Table of Contents<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- The Gaussian-2 Method<br>Chapter 1.2 --- The G2 Method with Reduced M φller-Plesset Order and Basis Set<br>Chapter 1.3 --- The Gaussian-3 Method<br>Chapter 1.4 --- Our Modified G2 Methods<br>Chapter 1.5 --- Calculation of Thermodynamical Data<br>Chapter 1.6 --- Scope of the Thesis<br>Chapter 1.7 --- Remark on the Location of Tr

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"Applications of the Gaussian-2 and Gaussian-3 models of theory: a structural and energetics study of selected chemical systems." 2001. http://library.cuhk.edu.hk/record=b5895888.

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Lau Kai-Chi.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2001.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Abstract --- p.i<br>Acknowledgements --- p.iii<br>Table of Contents --- p.iv<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- The Gaussian´ؤ3 Method --- p.1<br>Chapter 1.2 --- The G3 Method with Reduced MΦ ller-Plesset Order and Basis Set --- p.2<br>Chapter 1.3 --- The Gaussian-3X Method --- p.2<br>Chapter 1.4 --- The Modified G2 Method --- p.3<br>Chapter 1.5 --- Calculation of Thermodynamical Data --- p.3<br>Chapter 1

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Tsereteli, Levan. "Study of Metals in Proteins-Deriving parameters for Molecular Dynamic Simulations from Quantum Mechanical calculations of active centers in metalloproteins." Dissertação, 2012. https://repositorio-aberto.up.pt/handle/10216/64932.

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Tsereteli, Levan. "Study of Metals in Proteins-Deriving parameters for Molecular Dynamic Simulations from Quantum Mechanical calculations of active centers in metalloproteins." Master's thesis, 2012. https://repositorio-aberto.up.pt/handle/10216/64932.

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Fernandes, R. F., G. R. Ferreira, A. A. Spielmann, Howell G. M. Edwards, and Oliveira L. F. C. de. "FT-Raman spectroscopy of the Candelaria and Pyxine lichen species: A new molecular structural study." 2015. http://hdl.handle.net/10454/9344.

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No<br>In this work the chemistry of the lichens Candelaria fibrosa and Pyxine coccifera have been investigated for the first time using FT-Raman spectroscopy with the help of quantum mechanical DFT calculations to support spectral band assignments. The non-destructive spectral vibrational analysis provided evidence for the presence of pulvinic acid derivatives and conjugated polyenes, which probably belong to a carotenoid with characteristic signatures at ca. 1003, 1158 and 1525 cm−1 assigned respectively to δ(C–CH3), ν(C–C) and ν(Cdouble bond; length as m-dashC) modes. The identification of f

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Awasthi, Amnaya P. "An Atomistic Study of the Mechanical Behavior of Carbon Nanotubes and Nanocomposite Interfaces." 2009. http://hdl.handle.net/1969.1/ETD-TAMU-2009-12-7619.

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The research presented in this dissertation pertains to the evaluation of stiffness of carbon nanotubes (CNTs) in a multiscale framework and modeling of the interfacial mechanical behavior in CNT-polymer nanocomposites. The goal is to study the mechanical behavior of CNTs and CNT-polymer interfaces at the atomic level, and utilize this information to develop predictive capabilities of material behavior at the macroscale. Stiffness of CNTs is analyzed through quantum mechanical (QM) calculations while the CNT-polymer interface is examined using molecular dynamics (MD) simulations. CNT-polymer-m

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曾淵達. "Scattering of an Atom from an Adsorbed Molecule on a Smooth Metal Surface: Quantum Mechanical Calculation with a Soft Interaction Potential." Thesis, 1998. http://ndltd.ncl.edu.tw/handle/33416899414636423373.

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Jamieson, Rebecca. "A Solid-state NMR Study of Tin and Phosphorus Containing Compounds." Thesis, 2013. http://hdl.handle.net/10214/7407.

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Various compounds were studied with solid-state 119Sn and 31P NMR spectroscopy and quantum chemical calculations. Connections were made between the shielding tensors and the geometric and electronic structures of the molecules. First, the 119Sn chemical shielding anisotropy of various para substituted tetraaryl tin compounds was shown to be dependent on the tilt angle of the phenyl rings. Tetrakis(o-tolyl) tin did not have the shielding anisotropy predicted by the tilt angle of the rings. It was suggested that ortho substitution distorts the structures of the phenyl rings causing the discr

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