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Showing 1 to 20 of 286 for “"DFT calculations"”.

  1. DFT calculations for cadmium telluride (CdTe)

    Pochareddy, Sai Avinash, author, Walajabad, Sampath, advisor, Weinberger, Chris, advisor, Sites, James, committee memberColorado State University. Libraries2019

    … tool that uses Density Functional Theory (DFT) for atomistic-scale modelling of nanostructures. In this work, QuantumATK was used to predict the structural properties of bulk CdTe. Different exchange-correlation (XC) functionals were used to perform the calculations. Firstly, the crystal …

    colostate Repository record

  2. Structural studies on Functional Materials using Solid-State NMR, Powder X-ray Diffraction and DFT Calculations

    Soleilhavoup, AnneDurham University2009

    … WO3 and negative thermal expansion ZrW2O8. DFT methods using CASTEP software to calculate 31P and 17O NMR parameters are performed on these structures and discussed in comparison to experimental results, published structures and thermal mechanisms.

    durham Repository record

  3. The Investigation of the Binding Affinity of Enterobactin Toward Metal Ions via Density Functional Theory (DFT) Calculations

    Chen, Xiuting; 0000-0001-7676-4515State University of New York at Buffalo2025

    M.S.

    buffalo Repository record

  4. An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes

    Schultz, Spencer AlbertVirginia Tech2019

    … and Nafion using density functional theory (DFT) with the bulk being performed using the same functional and basis set combination, B3LPY/6-31+G*. For all three ionomers, the predicted vibrational transitions were affected by changes in both the conformer and solvation method with water being …

    vt Repository record

  5. Surface Interactions of Diborane

    Jones, Nathan B.Virginia Tech2022

    … in conjunction with density-functional theory (DFT) calculations to elucidate binding geometries and interaction mechanisms. On non-functionalized model surfaces such as CaF2 or amorphous carbon, diborane adsorbed only at cryogenic temperatures. Hydroxylated surfaces such as amorphous silica …

    vt Repository record

  6. Density functional theory calculations on materials in photocatalysis

    Yue, MingjianQueen's University Belfast2021

    … thesis, we report density functional theory (DFT) calculations on several promising semiconductor materials used in photocatalytic water splitting aiming to achieve a better understanding on a theoretical level. In chapter 3, we report extensive DFT calculations on the perovskite materials. In …

    qu-belfast Repository record

  7. Quantum oscillation studies in the unconventional superconductor YFe₂Ge₂ and in the Dirac semimetal candidates NbXSb (X = Ge/Si)

    Murphy, KeironUniversity of Cambridge2020

    … predicted via initial density functional theory (DFT) calculations to harbour Dirac/Weyl-like features in their electronic band structure. Quantum oscillations were measured in the range 5-18 T using the de Haas-van Alphen effect. The observed quantum oscillation frequencies have been compared to …

    cambridge Repository record

  8. First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W

    Fellinger, Michael RichardThe Ohio State University2013

    … by first-principles density-functional theory (DFT) calculations. Comparisons of a wide range of computed materials properties to DFT calculations and experimental data test the quality of the potentials. The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data …

    ohiolink Repository record

  9. Computational heterogeneous catalysis applied to steam methane reforming over nickel and nickel/silver catalysts

    Blaylock, Donnie WayneMassachusetts Institute of Technology2011

    … nickel (Ni/Ag) catalysts. Electronic structure calculations using density functional theory (DFT) are employed to develop thermochemical landscapes describing the relative stabilities of SMR intermediates on the catalyst surfaces. In addition, DFT calculations are used to obtain kinetic …

    mit Repository record

  10. Experimental spectroscopic and theoretical studies of organic compounds and polymeric structures

    Ryall, John P.University of Greenwich2010

    … and their deuterated derivatives. DFT calculations, at the B3-LYP/cc-pVDZ level, established that the structures and vibrational spectra of the molecules can be interpreted using a model with hydrogen-bonded water molecules, in conjunction with the conductor-like polarizable …

    greenwich Repository record

  11. A combined approach of electronic structure calculations and spectroscopy for elucidating reaction mechanisms in organic and bioinorganic systems

    Peck, JamieUniversity of East Anglia2012

    … describes the use of density functional theory (DFT) to assist the interpretation of advanced spectroscopic techniques such as stopped flow Fourier transform infrared spectroscopy (FTIR), muon spin resonance (�SR), and nuclear inelastic scattering (NIS). These complementary techniques are used to …

    east-anglia Repository record

  12. Mesoscale Models for Stacking Faults, Deformation Twins and Martensitic Transformations: Linking Atomistics to Continuum

    Kibey, Sandeep A.University of Illinois at Urbana-Champaign2015

    … transformation in NiTi. Based on our ab initio DFT calculations, we propose a combined distortion-shuffle pathway for B2→B19 transformation in NiTi. Our results indicate that in NiTi, a barrier of 0.48 mRyd/atom (relative to B2 phase) must be overcome to transform the parent B2 into …

    uiuc Repository record

  13. Kinetic Studies of Hydroxyl and Hydrogen Atom Reactions

    Hu, XiaohuaUniversity of North Texas2002

    … 400-813 K. TST and density functional theory (DFT) calculations show that the dominant reaction channel is Br-abstraction. The reaction H + CF2=CF-CF=CF2 was first studied by flash photolysis/resonance fluorescence (FP-RF) method. The experiments of this work revealed distinctly non-Arrhenius …

    unt Repository record

  14. Olefin oligomerization reactions theoretical studies using cyclometallated palladium(II) catalysts and experimental studies on platinum(II) analogues

    Zheng, FengDepartment of Chemistry2012

    … theoretically. Density functional theory (DFT) calculations are reported on the interaction of various MAO models with the methylated pre-catalyst. The neutral MAO dissociation process is shown to remain the major interaction that takes place in the Pd/MAO interactions. On the other hand, …

    cape-town Repository record

  15. STM Study of 2D Metal Chalcogenides and Heterostructures

    Zhang, FanVirginia Tech2022

    … (STS) results and density functional theory (DFT) calculations revealed band gaps of the heterobilayer and the MoS2 monolayer agree with previously reported values for MoS2 monolayer and MoS2/WS2 heterobilayer on SiO2 fabricated through the mechanical exfoliation method. The results could …

    vt Repository record

  16. Computational modeling of melanin aggregation

    Soltani, SepidehThe University of Western Ontario2023

    … simulations and density func- tional theory (DFT) calculations. The results of the MD simulations show that DHI-eumelanin aggregates through nanoscale stacking, and that water molecules are present as a shell around the aggregates. The aggre- gation process is affected by the concentration of …

    uwo Repository record

  17. Reactivity of a Low Valent Gallium Compound

    Kassymbek, AishabibiBrock University2022

    … gallium hydroxides is demonstrated. DFT calculations suggested initial formation of adducts between substrates and NacNacGa=O followed by a C-H bond abstraction from the substrate. Similarly, a transient gallium imide NacNacGa=NSiMe3, generated from the reaction of NacNacGa with …

    brock Repository record

  18. Understanding electronic and optical properties of PbS QDs for improved photovoltaic performance

    Kim, Donghun, Ph. D. Massachusetts Institute of TechnologyMassachusetts Institute of Technology2015

    … methods, namely density functional theory (DFT) calculations. In this thesis, we select and investigate, using DFT calculations, three important electronic or optical properties: 1) band-edge energy (Chapter 2), 2) trap states (Chapter 3), and 3) Stokes shift (Chapter 4), all of which can …

    mit Repository record

  19. Synthesis, structure and spectroscopic investigations of luminescent heterobimetallic gold(I)-Rhodium(I) species

    Dempsey, Jillian LeeMassachusetts Institute of Technology2005

    … and time-dependent density functional theory (TD-DFT) calculations. 2-5 are intensely luminescent at 77 K, with 4 and 5 exhibiting "dual emission."

    mit Repository record

  20. Experimental and theoretical vibrational spectroscopic studies of diketopiperazines

    Khan, Ahsan AliUniversity of Greenwich2017

    … by a method reported in the literature. DFT calculations of molecular structures and their associated vibrational modes were conducted at the B3LYP/aug-cc-pVTZ level. The two calculated minimum energy structures of C-CySH display boat conformations, with C1 and C2 symmetry. The solid …

    greenwich Repository record

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