Relevant bibliographies by topics / Hydrogenase, hydrogen, density functional theory / Dissertations / Theses
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Dissertations / Theses on the topic 'Hydrogenase, hydrogen, density functional theory'

Author: Grafiati
Published: 9 March 2023
Last updated: 31 July 2025

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1

GRECO, CLAUDIO. "A DFT and QM/MM Investigation on Models Related to the [FeFe]-Hydrogenase Active Site." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2007. http://hdl.handle.net/10281/45775.

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In the present thesis, a theoretical investigation is described regarding hydroge- nases - enzymes that are able to catalyze the reversible oxidation of molecular hydrogen: H2 2H+ + 2e− . Such a very simple reaction could have fundamen- tal importance for the possible future development of a hydrogen-based econ- omy. However, the current approaches for molecular hydrogen oxidation imply the use of very expensive platinum-containing catalysts, while H2 production at industrial level still depends on hydrocarbons. In this framework, hydrogenases represent a model for the development of n
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2

Lockett, Lani Victoria. "Gas-Phase Photoelectron Spectroscopy and Computational Studies of [FeFe]-Hydrogenase Inspired-Catalysts for Hydrogen Production." Diss., The University of Arizona, 2009. http://hdl.handle.net/10150/193874.

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The work presented in this dissertation focuses on the [FeFe]-hydrogenase active site as inspiration for the design and synthesis of complexes capable of the electrocatalytic generation of molecular hydrogen from protons and electrons. The majority of work discussed uses gas-phase photoelectron spectroscopy (PES) and density functional theory (DFT) to probe and analyze the bonding and electron distribution in potential catalysts. These two techniques are also used to explore the nature of cyanide as a ligand, due to its presence and unknown role in these enzymes. This dissertation begins with
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3

Sakamoto, Takahiro. "Relationships between Gas-Phase Ionization Energies and Solution-Phase Oxidation Potentials: Applications to the Electrocatalytic Production of Hydrogen from Weak Acids." Diss., The University of Arizona, 2010. http://hdl.handle.net/10150/194534.

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The transfer of electrons to and from a molecule is one of the more fundamental and important chemical processes. One such important example is the reduction-oxidation (redox) cycles in catalysts and enzymes. In the hydrogenase enzymes, adding and removing electrons is one of the key processes for generating H₂ from water molecules. Finding a direct free energy relation between the vertical ionization energies (IE(V)) measured spectroscopically by gas-phase photoelectron spectroscopy and the oxidation potentials (E(1/2)) measured thermodynamically in solution by cyclic voltammetry (CV) for mol
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4

Dogaru, Daniela. "Hydrogenase inhibition by O2 density functional theory/molecular mechanics investigation /." Cleveland, Ohio : Cleveland State University, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1231721611.

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Thesis (Ph.D.)--Cleveland State University, 2008.<br>Abstract. Title from PDF t.p. (viewed on Apr. 13, 2009). Includes bibliographical references (p. 102-109). Available online via the OhioLINK ETD Center. Also available in print.
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5

Dogaru, Daniela. "Hydrogenase Inhibition by O2: Density Functional Theory/Molecular Mechanics Investigation." Cleveland State University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1231721611.

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6

Guo, Zhen, and 郭臻. "Density functional theory studies of selected hydrogen bond assisted chemical reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2009. http://hub.hku.hk/bib/B42182335.

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7

Guo, Zhen. "Density functional theory studies of selected hydrogen bond assisted chemical reactions." Click to view the E-thesis via HKUTO, 2009. http://sunzi.lib.hku.hk/hkuto/record/B42182335.

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8

Chohan, Urslaan. "Modelling early stages of hydrogen embrittlement and surface oxidation of iron using density functional theory." Thesis, University of Manchester, 2018. https://www.research.manchester.ac.uk/portal/en/theses/modelling-early-stages-of-hydrogen-embrittlement-and-surface-oxidation-of-iron-using-density-functional-theory(52c00a91-b779-4c0a-9dc7-688916f7bf57).html.

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In this project, I have modelled the adsorption and diffusion of hydrogen and oxygen on and through the three low-index planes of two phases of iron, namely the body-centred cubic ferromagnetic alpha iron, alpha-Fe, and face-centered cubic gamma iron phase, gamma-Fe. This was done using spin-polarised Density Functional Theory, and the minimum energy path for the diffusion calculation was derived from potential energy surfaces created from a tight 3D mesh through the crystal. It was found that oxygen and hydrogen atoms strongly chemisorb on the (110) phase. Oxygen strongly chemisorbs on alpha-
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9

Aurlien, Ragnhild. "A Density Functional Theory Study of Hydrogen Transfer and Rotational Barriers in Vitamin E-like Molecules." Thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for fysikk, 2011. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-12798.

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A study of the antioxidant property of two vitamin E simplifications with density functional theory has been done. In one of the simplifications the phytyl tail and the methyl group on the heterocyclic ring in vitamin E is replaced by two hydrogen atoms, simplification A. In the other simplification the heterocyclic ring is replaced by two hydrogen atoms, simplification B. Three main investigations have been done; rotation of the hydroxyl group on the different isoforms of the two simplifications, hydrogen transfers from the alpha-isoform of the simplifications to three different radicals •OOH
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10

Edwards, Angela Celeste. "Probing the Hydrogen Bonding Interaction at the Gas-Surface Interface using Dispersion Corrected Density Functional Theory." Thesis, Virginia Tech, 2015. http://hdl.handle.net/10919/71784.

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he interactions of the chemical warfare agent sulfur mustard with amorphous silica were investigated using electronic structure calculations. In this thesis, the binding energies of sulfur mustard and mimic species used in the laboratory were calculated using density functional theory and fully ab initio calculations. The wB97XD and B97D functionals, which include functions to account for long-range dispersion interactions, were compared to experimental trends. The hydroxylated amorphous silica surface was approximated using a gas-phase silanol molecule and clusters containing a single hydroxy
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11

Kim, Duck Young. "Ab initio Lattice Dynamics : Hydrogen-dense and Other Materials." Doctoral thesis, Uppsala universitet, Institutionen för fysik och materialvetenskap, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-9535.

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This thesis presents a theoretical study of materials under high pressure using ab initio lattice dynamics based on density functional theory and density functional perturbation theory using both super-cell and linear response approach. Ab initio lattice dynamics using super-cell approach is applied to compare our theoretical predictions with experimental findings. Phonon dispersion curves of fcc α-γ cerium are calculated and compared with inelastic X-ray scattering data. Pressure dependency of phonon density of states in two cubic phases TiO2 allows us to assign the observed cubic phase in ex
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12

Muscenti, Thomas Michael. "Density Functional Theory Study of Rutile SiO₂ Stishovite: An Electron Pair Description of Bulk and Surface Properties." Thesis, Virginia Tech, 2004. http://hdl.handle.net/10919/10179.

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The bulk structure and the nonpolar, stoichiometric (110) surface of stishovite, rutile structure type SiO₂, has been studied using a first principles, density functional method. The geometric and electronic structure, including the density of states, charge density, and electron localization function for both the bulk and the surface have been examined. The electron pair properties of both bulk and surface-layer atoms were found to be similar to molecular analogs. The analogs allowed for the description of surface electronic structure using simple molecular models. The adsorption of hydrogen
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13

Qian, Zhao. "Atomistic Modelling of Materials for Clean Energy Applications : hydrogen generation, hydrogen storage, and Li-ion battery." Doctoral thesis, KTH, Tillämpad materialfysik, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-129220.

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In this thesis, a number of clean-energy materials for hydrogen generation, hydrogen storage, and Li-ion battery energy storage applications have been investigated through state-of-the-art density functional theory. As an alternative fuel, hydrogen has been regarded as one of the promising clean energies with the advantage of abundance (generated through water splitting) and pollution-free emission if used in fuel cell systems. However, some key problems such as finding efficient ways to produce and store hydrogen have been hindering the realization of the hydrogen economy. Here from the scien
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14

Hussain, Tanveer. "Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics." Doctoral thesis, Uppsala universitet, Institutionen för fysik och astronomi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-206938.

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The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. But the transformation towards the hydrogen-based economy is hindered by the unavailability of suitable storage medium for hydrogen. First principles calculations based on density functional theory has been empl
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15

Kinaci, Alper. "First Principles Investigation Of Hydrogen Storage In Intermetallic Systems." Master's thesis, METU, 2007. http://etd.lib.metu.edu.tr/upload/3/12608548/index.pdf.

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The design and production of efficient metal-hydrides for hydrogen storage is a long standing subject. Over the years, many different types of intermetallic hydride systems were studied and some of them came out to be operable. However, none of them meet all the storage criteria perfectly. In this study, total energies, hydrogen storage capacity and stability of AB (A = Al, Be, Cu, Fe, Ni, Sb, V and B = Ti) type intermetallics were investigated with the goal of spotting a potential hydrogen storage material. The relation between thermodynamic properties and the atomic and the electronic struct
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16

Samsonov, V. M., V. V. Zubkov, and I. V. Grinev. "Comparative Study of Hydrogen Adsorption in Slit-like Pores of Carbon Adsorbents and on Fullerene Molecules." Thesis, Sumy State University, 2013. http://essuir.sumdu.edu.ua/handle/123456789/35172.

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Adsorption of hydrogen in slit-like pores of carbon adsorbents and on fullerene molecules was investigated using the classical density functional theory. Hydrogen adsorption in a gap between two graphene walls was calculated at different temperatures and pressures. The obtained results agree with the data found using the Dubinin theory of the volume pore filling and with the available molecular dynamics results. It has been shown that conventional carbon adsorbents corresponding to the slit-like model and fullerene materials should have approximately equal storage capacities. However, suc
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17

Graça, Araújo Carlos Moysés. "Hydrogen Storage Materials : Design, Catalysis, Thermodynamics, Structure and Optics." Doctoral thesis, Uppsala universitet, Institutionen för fysik och materialvetenskap, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8574.

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Hydrogen is abundant, uniformly distributed throughout the Earth's surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal synthetic fuel for a new world energetic matrix (renewable, secure and environmentally friendly) that could allow a sustainable future development. However, for this prospect to become a reality, efficient ways to produce, transport and store hydrogen still need to be developed. In the present thesis, theoretical studies of a number of potential hydrogen storage materials have been performed using density f
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18

Cavalleri, Matteo. "Local Structure of Hydrogen-Bonded Liquids." Doctoral thesis, Stockholm : Fysikum, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-286.

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19

Ståhle, Jonas. "Computational chemical investigation of factors affecting the reactivity of the hetero Diels-Alder reaction." Thesis, KTH, Skolan för kemivetenskap (CHE), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-94476.

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Recent research has shown that small hydrogen bonding catalysts can catalyze the hetero Diels-Alder reaction. In this thesis such hydrogen bonding catalysts in conjunction with varying functional groups and their effect on the hetero Diels-Alder reaction have been investigated. The influence of the different solvents has been investigated as well. The activation barriers for the different region- and stereo isomeric pathways have been compared in order to determine the stereo specificity of the reactions. These calculations have been done using the B3LYP functional for the geometry optimizatio
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20

Lousada, Patrício Cláudio Miguel. "Reactions of aqueous radiolysis products with oxide surfaces : An experimental and DFT study." Doctoral thesis, KTH, Tillämpad fysikalisk kemi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-119780.

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The reactions between aqueous radiolysis products and oxide surfaces are important in nuclear technology in many ways. In solid-liquid systems, they affect (and at the same time are dependent on) both the solution chemistry and the stability of materials under the influence of ionizing radiation. The stability of surface oxides is a factor that determines the longevity of the materials where such oxides are formed. Additionally, the aqueous radiolysis products are responsible for corrosion and erosion of the materials.   In this study, the reactions between radiolysis products of water – mainl
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21

Oftadeh, M., M. Gholamian, and H. H. Abdallah. "Investigation of Interaction Hydrogen Sulfide with (5,0) and (5,5) Single-Wall Carbon Nanotubes by DFT Method." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35161.

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In the present study the interaction of Hydrogen Sulfide with inside and outside single-wall carbon nanotube of (5,0) and (5,5) was investigated. This study was conducted using DFT at B3LYP/6-31G* level of theory. Computational calculations were performed in the gaseous phase in Gaussian 09. The geometry of all molecules under investigation was determined by optimizing all geometrical variables without any symmetry constraints. The harmonic frequencies were computed from analytical derivatives for all species in order to define the minimum-energy structures. The adsorption energies, the t
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22

Ma, Zhu. "First-principles study of hydrogen storage materials." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/22672.

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Thesis (Ph. D.)--Physics, Georgia Institute of Technology, 2008.<br>Committee Chair: Mei-Yin Chou; Committee Member: Erbil, Ahmet; Committee Member: First, Phillip; Committee Member: Landman, Uzi; Committee Member: Wang, Xiao-Qian.
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23

Choudhury, Pabitra. "Theoretical and experimental study of solid state complex borohydride hydrogen storage materials." [Tampa, Fla] : University of South Florida, 2009. http://purl.fcla.edu/usf/dc/et/SFE0003164.

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24

Vastine, Benjamin Alan. "Understanding mechanisms for C-H bond activation." [College Station, Tex. : Texas A&M University, 2008. http://hdl.handle.net/1969.1/ETD-TAMU-2679.

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25

Kim, Ki Chul. "Thermodynamics of metal hydrides for hydrogen storage applications using first principles calculations." Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/34688.

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Metal hydrides are promising candidates for H2 storage, but high stability and poor kinetics are the important challenges which have to be solved for vehicular applications. Most of recent experimental reports for improving thermodynamics of metal hydrides have been focused on lowering reaction enthalpies of a metal hydride by mixing other compounds. However, finding out metal hydride mixtures satisfying favorable thermodynamics among a large number of possible metal hydride mixtures is inefficient and thus a systematic approach is required for an efficient and rigorous solution. Our approache
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26

Janke, Svenja Maria. "Theoretical Description of Hydrogen Atom Scattering off Noble Metals." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2016. http://hdl.handle.net/11858/00-1735-0000-0028-87A3-4.

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27

Srepusharawoot, Pornjuk. "Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed Systems." Doctoral thesis, Uppsala universitet, Materialteori, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-132875.

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This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. However, one disadvantage of these materials is their very weak interaction with adsorbed hydrogen molecules. Hence, for any feasible applica
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28

Nyberg, Borrfors André. "Energy Decomposition Analysis of Neutral and Anionic Hydrogen Bonded Dimers Using a Point-Charge Approach." Thesis, KTH, Tillämpad fysikalisk kemi, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-288970.

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En stor samling dimolekylära vätebindningar med formen A – H … B, där AH är en alkyn, alkohol eller tiol och B = [Br–, Cl–, NH3, HCN] beräknas och utvärderas med Kohn-Sham täthetsfunktionalteori tillsammans med bassetet m062x/6-311+g(2df.2p). Dessa komplex utvärderas även med en punktladdningsmodell (som använder samma metod och basset), där atomerna i vätebindningsmottagaren B byts ut mot laddningar som passats för att återskapa laddningsfördelningen runt molekylen, med målet att separera och isolera de elektrostatiska och polariserande energikomponenterna från de totala interaktionsenergiern
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29

Dziekan, Thomas. "Electronic Transport in Strained Materials." Doctoral thesis, Uppsala University, Department of Physics and Materials Science, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8471.

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<p>In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.</p><p>In transition metals trends are reproduced without adjustable parameters. The introduction of one temperature dependent cross section allowed the reproduction of resistivity trends between 10 and 1000K.</p><p>The effect of strain on transition metals in bcc and fcc structure was studied deforming the unit cell along the tetragonal deformation path. The anisotropy of the conductivity varied on wide range of the
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30

Larsson, Peter. "Computational Studies of Nanotube Growth, Nanoclusters and Cathode Materials for Batteries." Doctoral thesis, Uppsala universitet, Materialteori, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-108261.

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Density functional theory has been used to investigate cathode materials for rechargeable batteries, carbon nanotube interactions with catalyst particles and transition metal catalyzed hydrogen release in magnesium hydride nanoclusters. An effort has been made to the understand structural and electrochemical properties of lithium iron silicate (Li2FeSiO4) and its manganese-doped analogue. Starting from the X-ray measurements, the crystal structure of Li2FeSiO4 was refined, and several metastable phases of partially delithiated Li2FeSiO4 were identified. There are signs that manganese doping le
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31

Rashid, Shaan. "Dual-spray Synthesis and Reactions." Thesis, Université d'Ottawa / University of Ottawa, 2017. http://hdl.handle.net/10393/35726.

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By using two electrospray emitters containing different solutions (“dual-spray”) we have recently conducted in-source hydrogen/deuterium exchange (HDX) reactions and synthesized organometallic species. For dual-spray HDX reactions, peptide and protein solutions were electrosprayed through one emitter and the deuterating agent D2O through the secondary electrospray emitter. Clear shifts in isotope distributions indicated hydrogen-deuterium exchange occurring within the ion source. By ion mobility, simultaneous deuterium exchange for two isobaric species, the oxytocin monomer and dimer, was obse
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32

Daramola, Oludamilola A. "Theoretical Characterization of Ammonia Oxidation Species on Platinum Clusters." Ohio University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1321547233.

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Yu, Fu-Chen. "Reactivation Mechanism Studies on Calcium-Based Sorbents and its Applications for Clean Fossil Energy Conversion Systems." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1298957301.

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34

Knight, Christopher J. "Hydrogen bond topology order/disorder transitions in ice and the behavior of defects in a disordered ice lattice /." Columbus, Ohio : Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1236788109.

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35

Blomqvist, Andreas. "Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure." Doctoral thesis, Uppsala universitet, Materialteori, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-131331.

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In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. The self-trapping state is shown to highly influence hydrogen diffusion in the classical over-barrier jump temperature region. Li diffusion in Li-N-H systems is investigated. The diffusion in Li3N is shown to be controlled by the concentration of vacancies. Exc
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Viana, Marco Antonio de Abreu. "Ligações de hidrogênio usuais e não usuais: um estudo comparativo das propriedades moleculares e topológicas da densidade eletrônica em HCCH --- HX e HCN --- HX com X = F, CI, CN e CCH." Universidade Federal da Paraí­ba, 2013. http://tede.biblioteca.ufpb.br:8080/handle/tede/7117.

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Made available in DSpace on 2015-05-14T13:21:30Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 4538639 bytes, checksum: 981ce0eef0681003af97d1a8046c66ee (MD5) Previous issue date: 2013-08-06<br>Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES<br>The aim of this work was to study two kinds of intermolecular hydrogen bonding, the non-usual that is represented by the interaction between acetylene and the HX species (C2H2 --- HX) and the usual that is represented by the interaction between hydrogen cyanide and HX species, with X = F, Cl, CN, and HCCH. This interaction promot
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Berg, Lotta. "Exploring non-covalent interactions between drug-like molecules and the protein acetylcholinesterase." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-129900.

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The majority of drugs are small organic molecules, so-called ligands, that influence biochemical processes by interacting with proteins. The understanding of how and why they interact and form complexes is therefore a key component for elucidating the mechanism of action of drugs. The research presented in this thesis is based on studies of acetylcholinesterase (AChE). AChE is an essential enzyme with the important function of terminating neurotransmission at cholinergic synapses. AChE is also the target of a range of biologically active molecules including drugs, pesticides, and poisons. Due
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Bonfanti, M. "REACTIONS AT SURFACES: BEYOND THE STATIC SURFACE APPROACH IN QUANTUM DYNAMICS." Doctoral thesis, Università degli Studi di Milano, 2012. http://hdl.handle.net/2434/167911.

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Thanks to the peculiar electronic properties of gas-solid interfaces, surfaces play an important role in many chemical processes. In my thesis, I considered few different reactions at surfaces and addressed the problem of their description by means of quantum dynamical methods. In particular, the focus of the work is on the inclusion of surface motion in the dynamical models. This problem is very challenging for state-of-art quantum methods, due to the unfavorable scaling with the number of degrees of freedom. To avoid this computational limit a variety of methods were adopted, ranging from a
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Mohammadhosseini, Ali. "A search for optimal structure of carbon-based porous adsorbents for hydrogen storage : numerical modeling approach." Thesis, Aix-Marseille, 2013. http://www.theses.fr/2013AIXM4736.

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Le but principal de cette étude était la recherche de structures optimales de charbons activés capables d"atteindre l'objectif de stockage d'hydrogène fixé par le département de l"énergie américain (DOE) pour les applications mobiles en utilisant l"adsorption physique à la température ambiante et aux pressions en-dessous de120 bars. L'hydrogène est destiné à être stocké dans une cuve rempliée d"adsorbants et doit être utilisé dans les véhicules alimentés principalement par des piles à combustible. Les adsorbants à base de carbone connus ont une capacité de stockage faible. Par conséquent, dans
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Burkert, Till. "Materials for Magnetic Recording Applications." Doctoral thesis, Uppsala University, Department of Physics, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-5800.

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<p>In the first part of this work, the influence of hydrogen on the structural and magnetic properties of Fe/V(001) superlattices was studied. The local structure of the vanadium-hydride layers was determined by extended x-ray absorption fine structure (EXAFS) measurements. The magnetic ordering in a weakly coupled Fe/V(001) superlattice was investigated using the magneto-optical Kerr effect (MOKE). The interlayer exchange coupling is weakened upon alloying with hydrogen and a phase with short-range magnetic order was observed.</p><p>The second part is concerned with first-principles calculati
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41

Estejab, Ali. "Mathematical and Molecular Modeling of Ammonia Electrolysis with Experimental Validation." Ohio University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1514834805432007.

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42

He, Tianwei. "Computational discovery and design of nanocatalysts for high efficiency electrochemical reactions." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/203969/1/Tianwei_He_Thesis.pdf.

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This thesis reports a computational discovery and design of highly efficient electrocatalysts for various of electrochemical reactions. The method is based on the Density Functional Theory (DFT) by using Vienna ab initio simulation package (VASP). This project is a step forward in developing the low-cost, high activity, selectivity, stability and scalability for the electrochemical reactions, which could make a contribution to the global-scale green energy system for a clean and sustainable energy future.
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Sun, Yuemei. "Simulation de réactions chimiques en catalyse hétérogène : l'hydrogène sur la surface (111) du palladium." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0923.

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Dans ce travail, nous avons étudié l’adsorption dissociative de l’hydrogène sur Pd(111) ainsi que la diffusion d’un atome de l’hydrogène sur ce même surface. A l’aide de la théorie de la fonctionnelle de la densité, nous avons mené une étude systématique de l’effet du recouvrement en surface sur l’énergétique de la dissociation de H2 sur une surface de Pd(111) couverte par des atomes de l’hydrogène. Un résultat surprenant que nous avons trouvé est que les atomes adsorbés ont non seulement un effet de poison mais peuvent aussi promouvoir la dissociation de H2 s’ils sont adsorbés sur des sites l
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44

Kinal, Armagan. "Theoretical Investigation Of Unimolecular Reactions Of Cyclic C5h6 Compounds By Ab Initio Quantum Chemical Methods." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605124/index.pdf.

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Thermodynamic stabilities of eighteen cyclic C5H6 isomers were explored computationally both on singlet and triplet state potential energy surfaces (PES). All isomers have singlet ground states except for bicyclo[2.1.0]pent-5-ylidene (B5) having no stable geometry on the singlet C5H6 PES. Cyclopenta-1,3-diene (M1) is the most stable cyclic C5H6 isomer while cyclopent-1,4-diylidene is the least stable one among all. Cyclopenta-1,2-diene (M2) and cyclopentyne (M3) have biradical characters of 46.9 and 21.5%, respectively. Seven unimolecular isomerization reactions occurring among several of the
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45

Norberg, Daniel. "Quantum Chemical Studies of Radical Cation Rearrangement, Radical Carbonylation, and Homolytic Substitution Reactions." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8178.

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46

Paglia, Gianluca. "Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experiments." Thesis, Curtin University, 2004. http://hdl.handle.net/20.500.11937/2341.

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Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including the γ, δ, η, θ, κ, β, and χ polymorphs, have been growing in importance. In particular, γ-Al2O3 has received wide attention, with established use as a catalyst and catalyst support, and growing application in wear abrasives, structural composites, and as part of burner systems in miniature power supplies. It is also growing in importance as part of the feedstock for alumin
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47

Hernandez, Jean-Alexis. "Ab initio modeling of dense water ices at extreme conditions of pressure and temperature." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSEN028/document.

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Dans cette thèse, nous étudions la stabilité et les propriétés des glaces d’eau de haute pression (entre 5 et 300 GPa) et de haute température (entre 300 et 2000 K) comportant ou non des inclusions de NaCl dans leur structure cristalline. Pour attendre ces conditions propres aux intérieurs des exoplanètes océans, nous utilisons une approche théorique basée sur des dynamiques moléculaires ab initio. Nous montrons que l’analyse de la dynamique des liaisons entre hydrogènes et oxygènes permet de distinguer toutes les phases de la glace présentant une structure cubique volume-centrée. En particuli
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48

Nordlund, Dennis. "Core Level Spectroscopy of Water and Ice." Doctoral thesis, Stockholm : Fysikum, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-181.

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49

Paglia, Gianluca. "Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experiments." Curtin University of Technology, Department of Applied Physics & Department of Applied Chemistry, 2004. http://espace.library.curtin.edu.au:80/R/?func=dbin-jump-full&object_id=14992.

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Aluminas have had some form of chemical and industrial use throughout history. For little over a century corundum (α-Al2O3) has been the most widely used and known of the aluminas. The emerging metastable aluminas, including the γ, δ, η, θ, κ, β, and χ polymorphs, have been growing in importance. In particular, γ-Al2O3 has received wide attention, with established use as a catalyst and catalyst support, and growing application in wear abrasives, structural composites, and as part of burner systems in miniature power supplies. It is also growing in importance as part of the feedstock for alumin
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50

Shi, Hongting. "Defect structure and optical properties of alkaline earth fluorides." Doctoral thesis, [S.l.] : [s.n.], 2007. http://deposit.ddb.de/cgi-bin/dokserv?idn=984572015.

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