Relevant bibliographies by topics / Quantum mechanics/molecular / Dissertations / Theses
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Dissertations / Theses on the topic 'Quantum mechanics/molecular'

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Published: 4 June 2021
Last updated: 10 February 2022

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1

Porro, Cristina Shino. "Quantum mechanical/molecular mechanics studies of Cytochrome P450BM3." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/quantum-mechanical--molecular-mechanics-studies-of-cytochrome-p450bm3(ad4255e7-b779-47a2-a2c5-8dbf6b603ca5).html.

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Cytochrome P450 (P450) enzymes are found in all kingdoms of life, catalysing a wide range of biosynthetic and metabolic processes. They are, in fact, of particular interest in a variety of applications such as the design of agents for the inhibition of a particular P450 to combat pathogens or the engineering of enzymes to produce a particular activity. Bacterial P450BM3 is of particular interest as it is a self-sufficient multi-domain protein with high reaction rates and a primary structure and function similar to mammalian isoforms. It is an attractive enzyme to study due to its potential for
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2

Thomas, Robert Edward. "Novel stochastic approaches in molecular quantum mechanics." Thesis, University of Cambridge, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.709325.

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Meliá, Fortuño Concepción. "Quantum Mechanics/Molecular Mechanics modeling of biological relevant reactions catalyzed by enzymes." Doctoral thesis, Universitat Jaume I, 2017. http://hdl.handle.net/10803/455140.

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A theoretical study of the hydrolysis of a β-lactam antibiotic was carried out in gas phase at different levels of theory. Later, the reaction was studied in solution, describing the sub-set of atoms of the QM region with semiempirical and density functional theory methods while classical force fields were used to describe the explicit solvent water molecules. QM/MM Molecular Dynamics simulations were used to generate the potential of mean force for the reaction in solution. The mechanism of hydrolysis of two antibiotics were explored in the active site of a mononuclear β lactamase. QM/MM meth
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4

Almoukhalalati, Adel. "Applications of variational perturbation theory in relativistic molecular quantum mechanics." Toulouse 3, 2016. http://www.theses.fr/2016TOU30172.

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Le père même de la mécanique quantique relativiste P. A. M. Dirac a prédit que la version plus réaliste de la mécanique quant ique qu'il a misen place n'offrirait pas beaucoup plus par rapport à la formulation non relativiste de la mécanique quantique lorsqu'il est appliqué à des systèmes atomiques et moléculaires ordinaires. Lorsque la théorie quantique relativiste avait environ 40 années, les gens avaient commencé à recogenize à quel point les effets relativistes peuvent être même pour l'étude des systèmes atomiques et moléculaires. Les effets relativistes se manifestent par la contraction d
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Pugh, Steven. "First-principles simulation of molecular adsorption at oxide surfaces." Thesis, Keele University, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321407.

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6

Tomsah, Ibrahim Basharei Ibrahim. "Quantum and classical aspects of molecular dynamics studied by NMR spectroscopy." Thesis, University of Nottingham, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.241072.

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7

Donehoo, Brandon. "A superconducting investigation of nanoscale mechanics in niobium quantum point contacts." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/24784.

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Thesis (Ph.D.)--Physics, Georgia Institute of Technology, 2008.<br>Committee Chair: Alexei Marchenkov; Committee Member: Bruno Frazier; Committee Member: Dragomir Davidovic; Committee Member: Markus Kindermann; Committee Member: Phillip First
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8

Siriwong, Khatcharin. "A combined quantum mechanics and molecular dynamics study of charge transfer in DNA." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=972057528.

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9

Samsonov, Sergey A., Stephan Theisgen, Thomas Riemer, Daniel Huster, and M. Teresa Pisabarro. "Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance." Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-147183.

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Glycosaminoglycans (GAGs) play an important role in many biological processes in the extracellular matrix. In a theoretical approach, structures of monosaccharide building blocks of natural GAGs and their sulfated derivatives were optimized by a B3LYP6311ppdd//B3LYP/ 6-31+G(d) method. The dependence of the observed conformational properties on the applied methodology is described. NMR chemical shifts and proton-proton spin-spin coupling constants were calculated using the GIAO approach and analyzed in terms of the method's accuracy and sensitivity towards the influence of sulfation, O1-methyla
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10

Ozog, David. "High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models." Thesis, University of Oregon, 2017. http://hdl.handle.net/1794/22778.

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The past several decades have witnessed tremendous strides in the capabilities of computational chemistry simulations, driven in large part by the extensive parallelism offered by powerful computer clusters and scalable programming methods in high performance computing (HPC). However, such massively parallel simulations increasingly require more complicated software to achieve good performance across the vastly diverse ecosystem of modern heterogeneous computer systems. Furthermore, advanced “multi-resolution” methods for modeling atoms and molecules continue to evolve, and scientific software
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11

Struebing, Heiko. "Identifying optimal solvents for reactions using quantum mechanics and computer-aided molecular design." Thesis, Imperial College London, 2011. http://hdl.handle.net/10044/1/9150.

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A new iterative hybrid methodology, incorporating quantum mechanics (QM) calculations and a computationally inexpensive computer-aided molecular design (CAMD) methodology, QM-CAMD, for identification of optimal solvents for reactions is presented. The methodology has been applied to a Menschutkin reaction, where pyridine and phenacyl bromide are the reactants. The QM calculations take on the form of density functional theory calculations with a given solvent treated using continuum solvation models. The accuracy of the solvent QM calculations is assessed by computing free energies of solvation
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12

Bissonnette, Carey. "Vibrational predissociation." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.259689.

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Tekarli, Sammer M. "Computational Investigation of Molecular Optoelectronic and Biological Systems." Thesis, University of North Texas, 2011. https://digital.library.unt.edu/ark:/67531/metadc84288/.

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The scope of work in this dissertation has comprised several major investigations on applications and theoretical studies of ab initio quantum mechanics and density functional theory where those techniques were applied to the following: (i) investigation of the performance of density functionals for the computations of molecular properties of 3d transition metal containing systems; (ii) guidance for experimental groups for rational design of macrometallocyclic multinuclear complexes with superior π-acidity and π-basicity that are most suitable for p- and n-type semiconductors of metal-organic
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Driant, Thomas. "On the role of protons in the reactivation of acetylcholinesterase : quantum and molecular mechanics studies." Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066218/document.

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Le projet de cette thèse était l'évaluation du processus de réactivation et l'étude du site actif de l'AChE inhibée par un agent neurotoxique par des méthode computationnelles. L'objectif était de guider le design rationnel de nouveau réactivateurs. Une étude initiale avec un modèle QM tronqué a indiqué la nécessité de modéliser l'environnement enzymatique pour compenser la charge du Glu334. Elle a aussi confirmé le rôle du trou oxyanionique dans la stabilisation des états de transition de la réactivation. Des simulations QM/MM de la réactivation par le réactivateur classique 2-PAM, ainsi que
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15

Long, Fei. "Computer simulation techniques of pseudopotential theory and molecular dynamics." Thesis, University of Hull, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.343701.

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16

Hoel, Håkon. "Complexity and Error Analysis of Numerical Methods for Wireless Channels, SDE, Random Variables and Quantum Mechanics." Doctoral thesis, KTH, Numerisk analys, NA (stängd 2012-06-30), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-94150.

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This thesis consists of the four papers which consider different aspects of stochastic process modeling, error analysis, and minimization of computational cost.      In Paper I, we construct a Multipath Fading Channel (MFC) model for wireless channels with noise introduced through scatterers flipping on and off. By coarse graining the MFC model a Gaussian process channel model is developed. Complexity and accuracy comparisons of the models are conducted.      In Paper II, we generalize a multilevel Forward Euler Monte Carlo method introduced by Mike Giles for the approximation of expected valu
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Yockel, Scott. "The evaluation, development, and application of the correlation consistent basis sets." Thesis, University of North Texas, 2006. https://digital.library.unt.edu/ark:/67531/metadc5484/.

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Employing correlation consistent basis sets coupled with electronic structure methods has enabled accurate predictions of chemical properties for second- and third-row main group and transition metal molecular species. For third-row (Ga-Kr) molecules, the performance of the correlation consistent basis sets (cc-pVnZ, n=D, T, Q, 5) for computing energetic (e.g., atomization energies, ionization energies, electron and proton affinities) and structural properties using the ab initio coupled cluster method including single, double, and quasiperturbative triple excitations [CCSD(T)] and the B3LYP
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18

Asmadi, Aldi. "Crystal structure prediction : a molecular modellling study of the solid state behaviour of small organic compounds." Thesis, University of Bradford, 2010. http://hdl.handle.net/10454/4441.

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The knowledge of the packing behaviour of small organic compounds in crystal lattices is of great importance for industries dealing with solid state materials. The properties of materials depend on how the molecules arrange themselves in a crystalline environment. Crystal structure prediction provides a theoretical approach through the application of computational strategies to seek possible crystal packing arrangements (or polymorphs) a compound may adopt. Based on the chemical diagrams, this thesis investigates polymorphism of several small organic compounds. Plausible crystal packings of th
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19

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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20

Lange, Adrian W. "Multi-layer Methods for Quantum Chemistry in the Condensed Phase: Combining Density Functional Theory, Molecular Mechanics, and Continuum Solvation Models." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1329752615.

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21

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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22

Nerdi, Thomas. "Towards the Formation of the Antihydrogen Molecular Ion." Thesis, Stockholms universitet, Fysikum, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-185626.

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The ALPHA experiment at CERN is an ongoing project which tests fundamental symmetries between matter and antimatter by producing and trapping antihydrogen atoms in order to perform precision spectroscopic measurements. A logical next step is to form the antihydrogen molecular ion (consisting of one positron and two antiprotons). This system possesses net charge, and can therefore be trapped electrostatically, making repeated measurements possible. Moreover it has been suggested that the molecule has the potential to allow for higher-precision comparisons with ordinary matter than have been att
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23

Peartree, Philip Neil Alexander. "Simulation studies of aromatic amine dehydrogenase bound phenylethylamine analogues." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/simulation-studies-of-aromatic-amine-dehydrogenase-bound-phenylethylamine-analogues(5ea2720e-b66a-4287-b2b8-eb4793a966d7).html.

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A series of para-substituted phenylethylamine analogues bound to the enzyme aromatic amine dehydrogenase have been simulated using quantum mechanical electronic structure calculations and molecular mechanical molecular dynamics simulations. Trends have been verified connecting bond dissociation energy (and thus driving force) to observed rate constants and activation enthalpy. Trends have been identified in connecting statistics drawn from molecular dynamics simulations and the temperature dependence of the kinetic isotope effect, notably that as the temperature dependence of the kinetic isoto
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24

Prascher, Brian P. Wilson Angela K. "Systematic approaches to predictive computational chemistry using the correlation consistent basis sets." [Denton, Tex.] : University of North Texas, 2009. http://digital.library.unt.edu/permalink/meta-dc-9920.

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25

Junior, Evanildo Gomes Lacerda. "Estudos Teóricos de Misturas Álcool-Água e Seus Efeitos em Propriedades Eletrônicas em um Derivado de Quinolina." Universidade de São Paulo, 2013. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-26112013-185523/.

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Neste trabalho usamos simulações computacionais para estudar inicialmente a estrutura das redes de ligação de hidrogênio (HB) formadas pelas misturas de metanol--água e 1-propanol--água e em seguida como essas misturas afetam as propriedades eletrônicas da sonda solvatocrômica 1-metilquinolin-8-olato (QB). Para a primeira parte fizemos uso do formalismo de redes complexas na análise das redes de HB formadas nas misturas. Com essa abordagem foi possível verificar o comportamento do sistema como um todo em diferentes concentrações de água nas misturas por meio do cálculo de diversas propriedad
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26

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

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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
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28

Mirijanian, James Julian. "Techniques to Characterize Vapor Cell Performance for a Nuclear-Magnetic-Resonance Gyroscope." DigitalCommons@CalPoly, 2012. https://digitalcommons.calpoly.edu/theses/724.

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Research was performed to improve the procedures for testing performance parameters of vapor cells for a nuclear-magnetic-resonance gyroscope. In addition to summarizing the theoretical infrastructure of the technology, this research resulted in the development and successful implementation of new techniques to characterize gyro cell performance. One of the most important parameters to measure for gyro performance is the longitudinal spin lifetime of polarized xenon atoms in the vapor cell. The newly implemented technique for measuring these lifetimes matches results from the industry standard
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29

Feldt, Jonas. "Hybrid Simulation Methods for Systems in Condensed Phase." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2018. http://hdl.handle.net/11858/00-1735-0000-002E-E3F2-B.

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30

Hedman, Fredrik. "Algorithms for Molecular Dynamics Simulations." Doctoral thesis, Stockholm University, Department of Physical, Inorganic and Structural Chemistry, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1008.

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<p>Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. </p><p>A method for performing <i>ab initio </i>MD is described; the method essentially recomputes the interaction potential at each time-step. It has been tested on a system of liquid water by comparing results with other simulation methods and experimental results. Different strategies for parallelization are explored.</p><p>
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31

Wallrapp, Frank. "Mixed quantum and classical simulation techniques for mapping electron transfer in proteins." Doctoral thesis, Universitat Pompeu Fabra, 2011. http://hdl.handle.net/10803/22685.

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El objetivo de esta tesis se centra en el estudio de la transferencia de electrones (ET), una de las reacciones más simples y cruciales en bioquímica. Para dichos procesos, obtener información directa de los factores que lo promueves, asi como del camino de transferencia electronica, no es una tarea trivial. Dicha información a un nivel de conocimiento detallado atómico y electrónico, sin embargo, es muy valiosa en términos de una mejor comprensión del ciclo enzimático, que podría conducir, por ejemplo, a un dise
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32

McBride, Patrick M. "The Effect of Polarization and InGaN Quantum Well Shape in Multiple Quantum Well Light Emitting Diode Heterostructures." DigitalCommons@CalPoly, 2012. https://digitalcommons.calpoly.edu/theses/822.

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Previous research in InGaN/GaN light emitting diodes (LEDs) employing semi-classical drift-diffusion models has used reduced polarization constants without much physical explanantion. This paper investigates possible physical explanations for this effective polarization reduction in InGaN LEDs through the use of the simulation software SiLENSe. One major problem of current LED simulations is the assumption of perfectly discrete transitions between the quantum well (QW) and blocking layers when experiments have shown this to not be the case. The In concentration profile within InGaN multiple qu
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Ibrahim, Mahmoud Arafat Abd el-hamid. "Developments and applications in computer-aided drug discovery." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/developments-and-applications-in-computeraided-drug-discovery(eb57dde8-6190-4ea6-8fa8-219693788daf).html.

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Noncovalent interactions are of great importance in studies on crystal design and drug discovery. One such noncovalent interaction, halogen bonding, is present between a covalently bound halogen atom and a Lewis base. A halogen bond is a directional interaction caused by the anisotropic distribution of charge on a halogen atom X covalently bound to A, which in turn forms a positive region called σ-hole on the A–X axis. Utilization of halogen bonds in lead optimization have been rarely considered in drug discovery until recently and yet more than 50% of the drug candidates are halogenated. To d
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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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35

Silva, Gabriela Dias da. "Estudo do mecanismo de inibição de cisteína proteases por selenuranas : um modelo quântico, clássico e híbrido." reponame:Repositório Institucional da UFABC, 2018.

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Orientador: Prof. Dr. Maurício Domingues Coutinho Neto<br>Coorientador: Prof. Dr. Rodrigo Luiz Oliveira Rodrigues Cunha<br>Tese (doutorado) - Universidade Federal do ABC, Programa de Pós-Graduação em Ciência e Tecnologia/Química, Santo André, 2018.<br>Recentemente completaram-se dois séculos da descoberta do selênio, um elemento controverso que pode ser considerado tóxico e ao mesmo tempo essencial. Apesar de suas propriedades antagônicas, compostos de selênio possuem um grande apelo biológico desde o relato de sua incorporação em enzimas, através da selenocisteína. Neste contexto, os composto
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36

Salvador, André João de Lemos Miguéis. "Efeito do substituinte “-F” nas propriedades electrónicas e estruturais das fluoroquinolonas de 3ª e 4ª gerações." Master's thesis, [s.n.], 2012. http://hdl.handle.net/10284/3753.

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Projeto de Pós-Graduação/Dissertação apresentado à Universidade Fernando Pessoa como parte dos requisitos para obtenção do grau de Mestre em Ciências Farmacêuticas<br>O estudo da interacção fármaco-receptor baseia-se no conceito supramolecular “guest-host”, em que a tipologia dos receptores (host) assim como o fármaco (guest) devem ser analisadas. Recorrendo-se a técnicas de caracterização química computacional é possível caracterizar electrónica e estruturalmente (3D) os intervenientes na acção farmacológica, em complemento aos métodos semi-empíricos inicialmente utilizados. As técnicas citad
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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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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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Ferreira, Antonio Cesar. "CORRECAO DO POTENCIAL MUFFIN-TIN: ANTISITIO EM GaAs." Universidade de São Paulo, 1990. http://www.teses.usp.br/teses/disponiveis/43/43133/tde-08062015-155921/.

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Devido à inconfiabilidade do modelo EM-X?, no cálculo da energia total, consideramos uma correção na densidade de carga \"muffin-tin\". Com esta correção podemos ajustar a energia total, a partir de parâmetros definidos na teoria. O objetivo deste trabalho é o estudo da curva da energia total associada ao estado excitado do sistema GaAs: AsGa, quando o átomo substitucional de As se desloca na direção . Partindo de cálculos de primeiros princípios (LARGE UNIT CELL APPROACH), reproduzimos a curva da energia total do estado fundamental. A partir dos parâmetros encontrados na correção não \"muffin
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40

Sonnenberg, Jason Louis. "Structure and reactivity studies of environmentally relevant actinide-containing species using relativistic density functional theory." Connect to resource, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1124308219.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from second page of PDF file. Document formatted into pages; contains xxiii, 151 p.; also includes graphics (some col.). Includes bibliographical references (p. 140-151). Available online via OhioLINK's ETD Center
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41

Marcos, Benteo Enrique. "Molecular Modeling of Enzymes. Application to the Study of Phosphoryl Transfer Reactions and the Dynamics-Function Relationship." Doctoral thesis, Universitat de Barcelona, 2012. http://hdl.handle.net/10803/53594.

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Enzymes are the most proficient catalysts that evolution has developed to assist the chemical reactions that make life possible. By means of molecular simulations the present thesis addresses three aspects of fundamental importance for the enzymatic function: reactivity, dynamics and thermostability. The reactivity studies focuses on phosphoryl transfer reactions, which are involved in a broad range of biological processes. We have studied intermediate pentacoordinated species (phosphoranes) being formed in the course of a nucleophilic substitution at phosphorus with quantum mechanical meth
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42

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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43

Ramraj, Anitha. "Computational modelling of intermolecular interactions in bio, organic and nano molecules." Thesis, University of Manchester, 2011. https://www.research.manchester.ac.uk/portal/en/theses/computational-modelling-of-intermolecular-interactions-in-bio-organic-and-nano-molecules(7a41f3cd-1847-4ccf-8853-5fd8be2a2c15).html.

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We have investigated the noncovalent interactions in carbohydrate-aromatic interactions which are pivotal to the recognition of carbohydrates in proteins. We have employed quantum mechanical methods to study carbohydrate-aromatic complexes. Due to the importance of dispersion contribution to the interaction energy, we mainly use density functional theory augmented with an empirical correction for the dispersion interactions (DFT-D). We have validated this method with a limited number of high level ab initio calculations. We have also analysed the vibrational and NMR chemical shift characterist
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44

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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45

Adhikari, Upendra. "Quantum Mechanical Study of Weak Molecular Interactions." DigitalCommons@USU, 2014. https://digitalcommons.usu.edu/etd/2184.

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Noncovalent interactions have a long history and have received huge attention since their discovery almost a century ago. The prevalence of noncovalent interactions can be seen in the formation of simple dimers to structural and functional modification of large biomolecules. Even though plenty of experimental and theoretical studies are performed to understand various noncovalent interactions, the nature and variety of those interactions are still subject of study. And still they are receiving tremendous attention due to their significant role in the stability and conformation of biomolecules,
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46

Urban, Jeffry Todd. "Nuclear magnetic resonance studies of quadrupolar nuclei and dipolar field effects." Berkeley, Calif. : Oak Ridge, Tenn. : Lawrence Berkeley National Laboratory ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2004. http://www.osti.gov/servlets/purl/836811-joXo6p/native/.

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Thesis (Ph.D.); Submitted to the University of California, Berkeley, CA (US); 21 Dec 2004.<br>Published through the Information Bridge: DOE Scientific and Technical Information. "LBNL--56768" Urban, Jeffry Todd. USDOE Director. Office of Science. Office of Basic Energy Sciences (US) 12/21/2004. Report is also available in paper and microfiche from NTIS.
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47

Schaal, Wesley. "Computational Studies of HIV-1 Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2002. http://publications.uu.se/theses/91-554-5213-2/.

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48

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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49

Lee, Aaron Mark. "Electromagnetic properties of molecules." Thesis, University of Cambridge, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243017.

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50

Yasuda, Koji, and Daisuke Yamaki. "Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method." American Institute of Physics, 2004. http://hdl.handle.net/2237/8738.

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