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Dissertations / Theses on the topic 'Molecular lattice energy calculations'

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Published: 4 June 2021

Last updated: 18 February 2022

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1

Angleby, Linda. "Structural and electronic properties of bare and organosilane-functionalized ZnO nanopaticles." Thesis, Linköping University, Linköping University, Linköping University, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-58691.

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<p>A systematic study of trends in band gap and lattice energies for bare zinc oxide nanoparticles were performed by means of quantum chemical density functional theory (DFT) calculations and density of states (DOS) calculations. The geometry of the optimized structures and the appearance of their frontier orbitals were also studied. The particles studied varied in sizes from (ZnO)<sub>6</sub> up to (ZnO)<sub>192</sub>.The functionalization of bare and hydroxylated ZnO surfaces with MPTMS was studied with emphasis on the adsorption energies for adsorption to different surfaces and the effects

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2

Kempe, Jeffrey A. "New methods in molecular energy calculations." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp04/mq28595.pdf.

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3

Essex, Jonathan Wynne. "Free-energy calculations in molecular biology." Thesis, University of Oxford, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314884.

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4

Ewing, Alistair Kyles. "Lattice calculations in the B and K systems." Thesis, University of Southampton, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.241142.

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5

Jenkins, Robert David. "Higher order energy transfer : quantum electrodynamical calculations and graphical representation." Thesis, University of East Anglia, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.327601.

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6

Danby, Grahame. "Close coupling calculations of dimer energy levels." Thesis, Durham University, 1985. http://etheses.dur.ac.uk/7243/.

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The aim of this thesis is to calculate the bound state energies of molecular dimers. The problem is formulated for a system consisting of any two diatomic molecules, treated as rigid rotors. Simplifications which arise from symmetry considerations are fully discussed. The de Vogelaere and R-matrix propagator algorithms have been used to solve the resulting systems of coupled second order differential equations. Their numerical convergence properties are compared in test calculations on the Ar-HCl system. The above methods are used to calculate the bound state energies of H(_2)-H(_2), using fou

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7

King, Paul M. "Application of free energy perturbation calculations to molecular biophysics." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.257951.

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8

Gatsiou, Christina-Anna. "Improving the accuracy of lattice energy calculations in crystal structure prediction using experimental data." Thesis, Imperial College London, 2016. http://hdl.handle.net/10044/1/34685.

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Crystal structure prediction (CSP) has been a problem of great industrial interest but also a fundamental challenge in condensed matter science. The problem involves the identification of the stable and metastable crystals of a given compound at certain temperature and pressure conditions. Computational CSP methods based on the lattice energy minimization have been successful in identifying experimentally observed crystals of an organic compound as local minima of the lattice energy landscape but not always with the correct relative stability. This is primarily controlled by the lattice energy

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9

Daniels, Gareth J. "Quantum electrodynamical calculations of higher order energy transfer processes with molecular applications." Thesis, University of East Anglia, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.426672.

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10

Ramadugu, Sai Kumar. "Carbohydrate-protein interactions: structure, dynamics and free energy calculations." Diss., University of Iowa, 2013. https://ir.uiowa.edu/etd/1731.

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The current thesis presents work on the structure and dynamics of oligosaccharides and polysaccharides as well as the free energetics of carbohydrate-protein interactions. By applying various computational tools such as molecular dynamics simulation, our in-house fast sugar structure prediction software, replica exchange molecular dynamics, homology modeling, umbrella sampling, steered molecular dynamics as well as the thermodynamic integration formalism, we have been able to study the role of water on the surface of homopolysaccharides as well as complex oligosachharides, we have been able to

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11

David, Dugdale. "Electronic structure calculations on nitride semiconductors and their alloys." Thesis, Durham University, 2000. http://etheses.dur.ac.uk/4324/.

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Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotenial method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations, the empirical pseudopotential method is also used in this work. Pseudopotentials 'or each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k,p valence band parameters for both zincbl

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12

Nervall, Martin. "Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8338.

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13

Calabrò, Gaetano. "Accelerating molecular simulations : implication for rational drug design." Thesis, University of Edinburgh, 2015. http://hdl.handle.net/1842/16439.

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The development and approval of new drugs is an expensive process. The total cost for the approval of a new compound is on average 1.0 - 1.2 billion dollars and the entire process lasts about 12 - 15 years. The main difficulties are related to poor pharmacokinetics, lack of efficacy and unwanted side effects. These problems have naturally led to the question if new and alternative methodologies can be developed to find reliable and low cost alternatives to existing practices. Nowadays, computer-assisted tools are used to support the decision process along the early stages of the drug discovery

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14

Asmadi, Aldi, M. A. Neumann, John Kendrick, P. Girard, M.-A. Perrin, and Frank J. J. Leusen. "Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals." American Chemical Society, 2009. http://hdl.handle.net/10454/4727.

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no<br>In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to the

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15

Costa, Davide. "Modelling the thermal ageing evolution of Fe-Cr alloys using a lattice kinetic Monte Carlo approach based on DFT calculations." Thesis, Lille 1, 2012. http://www.theses.fr/2012LIL10037/document.

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Cette thèse aborde l'étude du vieillissement thermique du système Fe-Cr. Nous avons étudié le mécanisme de diffusion de la lacune dans le cadre de la théorie de la fonctionnelle de la densité (Density Functional Theory - DFT) et examiné la capacité d'un potentiel empirique de la classe EAM (Embedded Atom Method) à reproduire les résultats DFT. Nous avons montré que l'énergie de migration de la lacune dépend fortement de l'environnement atomique du point de col où les interactions chrome-chrome et chrome-lacune déterminent en partie l’énergie de point de col. Nous avons proposé trois approches

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16

Sund, Johan. "From Structure to Function with Binding Free Energy Calculations for Codon Reading, Riboswitches and Lectins." Doctoral thesis, Uppsala universitet, Beräknings- och systembiologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-207140.

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Molecular association is part of many important processes in living cells. Computational methods for calculating binding free energies allows for a quantitative examination of biomolecular structures and hypotheses drawn from biochemical experiments. Here, binding free energy calculations for tRNAs and release factors binding to mRNA codons on the ribosome, sugars binding to lectins and purine analogs binding to the purine riboswitch are presented. The relative affinities between cognate and non-cognate tRNAs for different states involved in codon reading on the ribosome were determined. The c

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17

Lemkul, Justin Alan. "Molecular Modeling of the Amyloid β-Peptide: Understanding the Mechanism of Alzheimer's Disease and the Potential for Therapeutic Intervention". Diss., Virginia Tech, 2012. http://hdl.handle.net/10919/77318.

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Alzheimer's disease is the leading cause of senile dementia in the elderly, and as life expectancy increases across the globe, incidence of the disease is continually increasing. Current estimates place the number of cases at 25-30 million worldwide, with more than 5.4 million of these occurring in the United States. While the exact cause of the disease remains a mystery, it has become clear that the amyloid β-peptide (Aβ) is central to disease pathogenesis. The aggregation and deposition of this peptide in the brain is known to give rise to the hallmark lesions associated with Alzheimer's dis

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18

Oymak, Huseyin. "Theoretical Investigation Of Altini Ternary Clusters: Density Functional Theory Calculations And Molecular Dynamics Simulations." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605104/index.pdf.

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This doctoral study consists of three parts. In the first part, structural and electronic properties of Al_kTi_lNi_m (k+l+m=2,3) microclusters have been investigated by performing density functional theory (DFT) calculations within the B3LYP [which comprises the Becke-88 exchange functional and the correlation functional of Lee, Yang, and Parr] and the effective core potential (ECP) level. Dimers and trimers of the elements aluminum, titanium, and nickel, and their binary and ternary combinations have been studied in their ground states. The optimum geometries, possible dissociation channels,

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19

Park, In-Hee. "Computational Simulations of Protein-Ligand Molecular Recognition via Enhanced Samplings, Free Energy Calculations and Applications to Structure-Based Drug Design." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1276745410.

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20

Leite, Rodolfo Paula 1991. "O modelo de Uhlenbeck-Ford e cálculos de energia livre de sistemas na fase fluida." [s.n.], 2015. http://repositorio.unicamp.br/jspui/handle/REPOSIP/276946.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-27T17:09:46Z (GMT). No. of bitstreams: 1 Leite_RodolfoPaula_M.pdf: 4064445 bytes, checksum: 15e944e3607ec0d3b8cb66d00b6ea4f3 (MD5) Previous issue date: 2015<br>Resumo: Neste trabalho, apresentamos um estudo a respeito do modelo de Uhlenbeck-Ford como um sistema de referencia para calculos de energia livre de sistemas na fase fluida, utilizando metodos de simulacao molecular. Este sistema artificial, que e caracterizado por um po

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21

Shamsudin, Khan Yasmin. "Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328478.

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Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. In this thesis, I describe computational protocols of molecular docking, molecular dynamics simulations and free energy calculations. These methods were used in this thesis to determine structure-activity relationships of a diverse set of NSAIDs in binding to their ta

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22

Okazaki, S., N. Yoshii, and K. Fujimoto. "Free energy profiles for penetration of methane and water molecules into spherical sodium dodecyl sulfate micelles obtained using the thermodynamic integration method combined with molecular dynamics calculations." AIP Publishing, 2012. http://hdl.handle.net/2237/20840.

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23

Freitas, Rodrigo Moura 1989. "Molecular simulation = methods and applications = Simulações moleculares : métodos e aplicações." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/278440.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-23T00:50:21Z (GMT). No. of bitstreams: 1 Freitas_RodrigoMoura_M.pdf: 11496259 bytes, checksum: 41c29f22d80da01064cf7a3b9681b05f (MD5) Previous issue date: 2013<br>Resumo: Devido aos avanços conceptuais e técnicos feitos em física computacional e ciência dos materiais computacional nos estamos aptos a resolver problemas que eram inacessíveis a alguns anos atrás. Nessa dissertação estudamos a evolução de alguma destas técnicas, ap

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24

Santos, Flórez Pedro Antonio 1992. "Diagrama de fase do modelo de Uhlenbeck-Ford." [s.n.], 2016. http://repositorio.unicamp.br/jspui/handle/REPOSIP/305730.

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Orientador: Maurice de Koning<br>Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin<br>Made available in DSpace on 2018-08-31T00:11:25Z (GMT). No. of bitstreams: 1 SantosFlorez_PedroAntonio_M.pdf: 3560756 bytes, checksum: 596fa8433415493ec218ee7c185319ea (MD5) Previous issue date: 2016<br>Resumo: O modelo de Uhlenbeck-Ford, que é um sistema artificial caracterizado por um potencial interatômico logarítmico e repulsivo, foi definido originalmente para o estudo teórico de gases imperfeitos, baseado no fato de que todas as integrais de muitos corpos, e

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25

pagani, giulia [Verfasser], Holger [Gutachter] Gohlke та Birgit [Gutachter] Strodel. "Linking structure and dynamics of integrin αIIbβ3 to its biological function via molecular dynamics simulations and free energy calculations / giulia pagani ; Gutachter: Holger Gohlke, Birgit Strodel". Düsseldorf : Universitäts- und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2018. http://d-nb.info/1166950522/34.

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26

Pagani, Giulia [Verfasser], Holger [Gutachter] Gohlke та Birgit [Gutachter] Strodel. "Linking structure and dynamics of integrin αIIbβ3 to its biological function via molecular dynamics simulations and free energy calculations / giulia pagani ; Gutachter: Holger Gohlke, Birgit Strodel". Düsseldorf : Universitäts- und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2018. http://d-nb.info/1166950522/34.

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27

Jämbeck, Joakim P. M. "Computer Simulations of Heterogenous Biomembranes." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-101297.

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Molecular modeling has come a long way during the past decades and in the current thesis modeling of biological membranes is the focus. The main method of choice has been classical Molecular Dynamics simulations and for this technique a model Hamiltonian, or force field (FF), has been developed for lipids to be used for biological membranes. Further, ways of more accurately simulate the interactions between solutes and membranes have been investigated. A FF coined Slipids was developed and validated against a range of experimental data (Papers I-III). Several structural properties such as area

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28

Stanek, Lucas James. "Deformation of a Graphene Sheet Driven by Lattice Mismatch with a Supporting Substrate." University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1493999094753307.

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29

Buch, Mundó Ignasi 1984. "Investigation of protein-ligand interactions using high-throughput all-atom molecular dynamics simulations." Doctoral thesis, Universitat Pompeu Fabra, 2012. http://hdl.handle.net/10803/101407.

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Investigation of protein-ligand interactions has been a long-standing application for molecular dynamics (MD) simulations given its importance to drug design. However, relevant timescales for biomolecular motions are orders of magnitude longer than the commonly accessed simulation times. Adequate sampling of biomolecular phase-space has therefore been a major challenge in computational modeling that has limited its applicability. The primary objective for this thesis has been the brute-force simulation of costly protein-ligand binding modeling experiments on a large computing infrastructure. W

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30

Larses, Patrik, and Lina Tegesjö. "Synthesis and investigation of an oxygen-evolving catalyst containing cobalt phosphate." Thesis, Department of Physics, Chemistry and Biology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19359.

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31

Alibay, Irfan. "Development and application of an enhanced sampling molecular dynamics method to the conformational exploration of biologically relevant molecules." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/development-and-application-of-an-enhanced-sampling-molecular-dynamics-method-to-the-conformational-exploration-of-biologically-relevant-molecules(774ad8b6-d531-47c7-8892-59d52e66e56e).html.

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This thesis describes the development a new swarm-enhanced sampling methodology and its application to the exploration of biologically relevant molecules. First, the development of a new multi-dimensional swarm-enhanced sampling molecular dynamics (msesMD) approach is detailed. Relative to the original swarm-enhanced sampling molecular dynamics (sesMD) methodology, the msesMD method demonstrates improved parameter transferability, resulting in more extensive sampling when scaling to larger systems such as alanine heptapeptide. The implementation and optimisation of the swarm-enhanced sampling

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32

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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33

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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34

Donnini, S. (Serena). "Computing free energies of protein-ligand association." Doctoral thesis, University of Oulu, 2007. http://urn.fi/urn:isbn:9789514285745.

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Abstract Spontaneous changes in protein systems, such as the binding of a ligand to an enzyme or receptor, are characterized by a decrease of free energy. Despite the recent developments in computing power and methodology, it remains challenging to accurately estimate free energy changes. Major issues are still concerned with the accuracy of the underlying model to describe the protein system and how well the calculation in fact emulates the behaviour of the system. This thesis is largely concerned with the quality of current free energy calculation methods as applied to protein-ligand system

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35

Elisée, Eddy. "Towards in silico prediction of mutations related to antibiotic resistance." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS350.

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La résistance aux antibiotiques est une menace sérieuse pour la santé publique. En effet, si on ne change pas rapidement notre consommation excessive d'antibiotiques, la situation actuelle va se dégrader jusqu'à basculer dans une ère dite "post-antibiotique", dans laquelle plus aucun antibiotique ne sera efficace contre les infections microbiennes. Bien que ce phénomène de résistance apparaît naturellement, l'utilisation abusive d'antibiotiques accélère le processus. De plus, la présence de pathogènes multi-résistants neutralise l'effet des traitements existants et dans le cas de chirurgies co

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36

Svärd, Michael. "Structural, Kinetic and Thermodynamic Aspects of the Crystal Polymorphism of Substituted Monocyclic Aromatic Compounds." Doctoral thesis, KTH, Teknisk strömningslära, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33836.

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This work concerns the interrelationship between thermodynamic, kinetic and structural aspects of crystal polymorphism. It is both experimental and theoretical, and limited with respect to compounds to substituted monocyclic aromatics. Two polymorphs of the compound m-aminobenzoic acid have been experimentally isolated and characterized by ATR-FTIR spectroscopy, X-ray powder diffraction and optical microscopy. In addition, two polymorphs of the compound m-hydroxybenzoic acid have been isolated and characterized by ATR-FTIR spectroscopy, high-temperature XRPD, confocal Raman, hot-stage and scan

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37

Morelon, Nhan Duc. "Dynamique moléculaire du composé d'inclusion TANO-heptane : une étude combinée : simulation numérique/diffusion quasiélastique incohérente des neutrons." Université Joseph Fourier (Grenoble), 1999. http://www.theses.fr/1999GRE10015.

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Les composes d'inclusion du tano sont des complexes moleculaires constitues de deux especes chimiques. Les molecules de tano forment une matrice ayant une structure en canaux, dans laquelle sont incluses une grande variete de molecules lineaires (alcanes, polymeres, etc). La complexite et la variete du desordre dynamique rencontre dans ces cristaux plastiques nous a amener a completer les etudes experimentales anterieures par des simulations de dynamique moleculaire. Apres un resume des principales caracteristiques des composes d'inclusion du tano (descriptions des phases basse et haute temper

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Neumann, Marcus A. "Le groupement méthyle-sonde de l'énergie potentielle." Université Joseph Fourier (Grenoble), 1999. http://www.theses.fr/1999GRE10073.

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La dynamique de rotation de groupements methyle a basse temperature est utilisee pour sonder la surface d'energie potentielle dans differents cristaux moleculaires. Trois types d'observables caracterisent le potentiel de rotation : l'eclatement tunnel, les excitations de torsion et l'orientation du groupement methyle. La dynamique de rotation est etudiee experimentalement par la diffusion inelastique de neutrons et la spectroscopie raman. Des structures cristallines sont obtenues par diffraction de neutrons sur poudre. Le modele de la particule isolee presente une bonne approximation pour la d

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39

Dednam, Wynand. "Atomistic simulations of competing influences on electron transport across metal nanocontacts." Thesis, Universidad de Alicante, 2019. http://hdl.handle.net/10500/26155.

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In our pursuit of ever smaller transistors, with greater computational throughput, many questions arise about how material properties change with size, and how these properties may be modelled more accurately. Metallic nanocontacts, especially those for which magnetic properties are important, are of great interest due to their potential spintronic applications. Yet, serious challenges remain from the standpoint of theoretical and computational modelling, particularly with respect to the coupling of the spin and lattice degrees of freedom in ferromagnetic nanocontacts in emerging spintro

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Asiri, A. M., H. G. Heller, D. S. Hughes, et al. "A mechanophysical phase transition provides a dramatic example of colour polymorphism: the tribochromism of a substituted tri(methylene)tetrahydrofuran-2-one." 2014. http://hdl.handle.net/10454/10420.

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Yes<br>Derivatives of fulgides have been shown to have interesting photochromic properties. We have synthesised a number of such derivatives and have found, in some cases, that crystals can be made to change colour on crushing, a phenomenon we have termed "tribochromism". We have studied a number of derivatives by X-ray crystallography, to see if the colour is linked to molecular structure or crystal packing, or both, and our structural results have been supported by calculation of molecular and lattice energies. A number of 5-dicyanomethylene-4-diphenylmethylene-3-disubstitutedmethylene-tetra

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Asmadi, Aldi, John Kendrick, and Frank J. J. Leusen. "Crystal Structure Prediction and Isostructurality of Three Small Molecule." 2010. http://hdl.handle.net/10454/4626.

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No<br>A crystal structure prediction (CSP) study of three small, rigid and structurally related organic compounds (differing only in the position and number of methyl groups) is presented. A tailor-made force field (TMFF; a non-transferable force field specific for each molecule) was constructed with the aid of a dispersion-corrected density functional theory method (the hybrid method). Parameters for all energy terms in each TMFF were fitted to reference data generated by the hybrid method. Each force field was then employed during structure generation. The experimentally observed crystal str

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42

Reinhardt, Martin. "Variational Approaches to Free Energy Calculations." Doctoral thesis, 2020. http://hdl.handle.net/21.11130/00-1735-0000-0005-1553-6.

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Götte, Maik. "Free energy calculations of protein-ligand complexes with computational molecular dynamics." Doctoral thesis, 2008. http://hdl.handle.net/11858/00-1735-0000-0006-AD11-6.

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44

Hong, Cheng-Lin, and 洪晟霖. "Study of Molecular Ground-State Energy Calculations Using Variational Quantum Algorithm." Thesis, 2019. http://ndltd.ncl.edu.tw/handle/s8rt6c.

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碩士<br>國立臺灣大學<br>物理學研究所<br>107<br>Solving electronic structure problems for large molecules is an important research topic in quantum computational chemistry. Quantum computers provide a possibility for solving these quantum chemistry problems that are intractable classically. In this thesis, we use the hybrid-quantum classical algorithm — variational quantum eigensolver (VQE) to simulate the molecular energies of some simple molecules based on two different kinds of ansatzes and discuss their results. In particular, we illustrate the number of parameters of unitary coupled-cluster with single-

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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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Zhou, Jia-Kai, and 周佳楷. "Molecular dynamics and free energy calculations applied to malic enzymes on structural stability." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/38653860496202836839.

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碩士<br>國立陽明大學<br>醫學生物技術研究所<br>95<br>Quaternary structures of proteins often involve in the regulation mechanisms. Human mitochondrial malic enzyme is a tetrameric enzyme which one malic enzyme monomer has 584 residues and the MW is about 66 kDa. Malic enzymes are widely distributed in every organism and it catalyzes the oxidative decarboxylation of L-malate to produce carbon dioxide and pyruvate in the concomitant reduction of NAD(P)+ to NAD(P)H. Low temperature, high ionic strength or acidic environment will induce the dissociations of tetrameric malic enzymes. One tetrameric malic enzyme will

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Götte, Maik [Verfasser]. "Free energy calculations of protein-ligand complexes with computational molecular dynamics / vorgelegt von Maik Götte." 2008. http://d-nb.info/993208924/34.

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Ananthavel, S. P. "Investigations Of Electron States Of Molecular Complexes By UV Photoelectron And Electron Energy Loss Spectroscopies And Ab-initio MO Calculations." Thesis, 1996. http://etd.iisc.ernet.in/handle/2005/1945.

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Sellan, Daniel P. "Predicting Phonon Transport in Semiconductor Nanostructures using Atomistic Calculations and the Boltzmann Transport Equation." Thesis, 2012. http://hdl.handle.net/1807/32882.

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The mechanisms of thermal transport in defect-free silicon nanostructures are examined using a combination of lattice dynamics (LD) calculations and the Boltzmann transport equation (BTE). To begin, the thermal conductivity reduction in thin films is examined using a hierarchical method that first predicts phonon transport properties using LD calculations, and then solves the phonon BTE using the lattice Boltzmann method. This approach, which considers all of the phonons in the first Brillouin-zone, is used to assess the suitability of common assumptions used to reduce the computational effo

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Huberman, Samuel C. "Phonon Properties in Superlattices." Thesis, 2013. http://hdl.handle.net/1807/42871.

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We use normal mode decomposition to obtain phonon properties from quasi-harmonic lattice dynamics calculations and classical molecular dynamics simulations in unstrained Lennard-Jones argon superlattices with perfect and mixed interfaces. Debye scaling of phonon lifetimes at low frequencies in both perfect and mixed superlattices and Rayleigh scaling for intermediate frequencies in mixed superlattices is observed. For short period mixed superlattices, lifetimes below the Ioffe-Regel limit are observed. The relaxation-time approximation of the Boltzmann transport equation is used to predict cro

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