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Showing 1 to 20 of 30 for “"DFT Calculation"”.

  1. ΜΕΛΕΤΗ ΤΗΣ ΥΠΟΛΟΓΙΣΤΙΚΗΣ ΠΟΛΥΠΛΟΚΟΤΗΤΑΣ ΑΛΓΟΡΙΘΜΩΝ ΤΗΣ ΨΗΦΙΑΚΗΣ ΕΠΕΞΕΡΓΑΣΙΑΣ ΠΟΛΥΔΙΑΣΤΑΤΩΝ ΣΗΜΑΤΩΝ

    Πήτας, Ιωάννης, Pitas, IoannisAristotle University Of Thessaloniki (AUTH)1985

    … AND SMALL COMPUTATION ERRORS. NEW IN-PLACE DFT ALGORITHMS ARE DEVELOPED. SOME NEW MULTIDIMENSIONAL DFT ALGORITHMS HAVING REDUCED I-O OPERATIONS ARE INTRODUCED. NEW ALGORITHMS FOR MULTIDIMENSIONAL CONVOLUTION HAVING MINIMAL COMPUTATIONAL COMPLEXITY ARE PRESENTED. A SYSTEMATIC TECHNIQUE FOR …

    greece Repository record

  2. Designing novel multinary transition metal selenides as high-efficiency oxygen evolution reaction electrocatalysts and investigating surface properties

    Cao, XiMissouri University of Science and Technology

    … for full water splitting and conducted DFT calculation of surface dependent OER activity on (100) and (111) facets. Paper V introduces the hydrothermal synthesis of naturally-occurring mineral Tyrrellite Cu(Co<sub>0.68</sub>Ni<sub>0.32</sub>)<sub>2</sub>Se<sub>4</sub> as highly-efficient …

    must-thes Repository record

  3. Constrained Density-Functional Theory--Configuration Interaction

    Kaduk, Benjamin JamesMassachusetts Institute of Technology2012

    … a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of electronic …

    mit Repository record

  4. Characterizing triplet azo biradical and corannulene- halogen complexes by laser flash photolysis

    Li, QianUniversity of Cincinnati2012

    … corannulene as the final product. The TD-DFT calculation and laser flash photolysis study were applied to propose the conformation of complex. The structure of halogenated corannulene was confirmed by comparing the NMR spectra to the standard compound.</p>

    ohiolink Repository record

  5. Theoretical Study of Electron Transport and Trapping in Solvated Titanium Dioxide Nanoparticles

    Zhang, Jing2013

    … our quantum chemistry program Jaguar for large DFT calculations, and theoretical modeling of electron transport and trapping in solvated TiO_2 nanoparticles. In first half, We implemented an OpenMP/MPI hybrid parallelization implementation of the pseudospectral algorithm, developed a fragment …

    columbia-diss Repository record

  6. Partition density functional theory

    Nafziger, Jonathan R.

    <p>Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment …

    purdue-thes Repository record

  7. Nonspectator Reactivity of Nontrigonal Tricoordinate Phosphorus Ligands

    Tanushi, AkiraMassachusetts Institute of Technology2021

    … XANES spectroscopy combined with time-dependent DFT calculation reveal ca. 1.5 eV bathochromic shift in the position of P K-edge onset. In Chapter 3, the development of nonspectator reactivities of a novel chelating ligand containing a nontrigonal P(III) center with Group 8 Ru complexes is …

    mit Repository record

  8. Energetics Calculation of {10-12} Twin Nucleation and Growth in Magnesium and Alloys using Density Functional Theory and Atomistic Simulation

    Wang, Fangxi2019

    … unclear. In this work, we perform energetics calculation for {"10" "1" ̅"2" } twin nucleation and growth using molecular dynamics (MD) simulations and Density Functional Theory (DFT) calculation for Mg and its alloys. For MD simulations, the embedded atom method (EAM) potential and modified …

    unr Repository record

  9. Electronic properties of topological semimetal candidates ACd$_2$Pn$_2$ (A = Eu, Sr; Pn = As, Sb)

    Shi, Yue2024

    … There is a significant discrepancy between DFT calculation prediction and experimental results. In a very recent work, it was found there are two possible origins of the underestimation of the bandgap in EuCd$_2$As$_2$, the choice of DFT functional and the size of the Hubbard potential …

    washington Repository record

  10. The Minus Approach to Redefine the Standard of Practice of Drinking Water Treatment: Philosophy and Case Studies on the Adsorption of Per- and Polyfluoroalkyl Substances onto Powder Activated Carbon and Membrane Surfaces

    Reid, Elliot Mark StuartGeorgia Institute of Technology2025

    … to its precursors. A density functional theory (DFT) calculation is performed to quantitatively evaluate the adsorption energies of PFAS onto a graphene skeleton containing different organic functional groups at differing concentrations in order to further validate experimental results. …

    gatech Repository record

  11. Mechanism for Gamma-Precipitation in Aluminum-Silver Alloys and Self-Assembly of Polyelectrolytes: Modeling of Complex Layered Materials

    Finkenstadt, Daniel KrisUniversity of Illinois at Urbana-Champaign2015

    … based on electron density functional theory (DFT), I have calculated SFE versus distance of a Ag (111) plane from intrinsic (isf), extrinsic (esf) and twin (tsf) defects. I have found that Ag solute adjacent to (111) shear planes greatly reduces the ideal shear strength in fcc Al-Ag solid …

    uiuc Repository record

  12. Studies of Solution Paramagnetic-Substrate Nuclear and Electron Intermolecular Interactions

    Russ, Jennifer LynnVirginia Tech2006

    … from comparing density functional theory (DFT) calculation results with experimental hyperfine coupling constants leading to an improved understanding of solution dynamics. The short-lived solvent-solute interactions of the TEMPO-substrate molecules, such as transient complex formation, are …

    vt Repository record

  13. Single molecule conductance spectroscopy: probing the gold-bio interface at the atomic scale

    Pan, Xiaoyun2024

    … to imidazole dimers. Density Functional Theory (DFT) calculations reveal that the parallel stacking of two benzimidazoles, due to the large π system between electrodes, represents the most energetically favorable configuration, leading to dimer conductance enhancement. The smaller size and …

    bu Repository record

  14. Surface acoustic wave techniques in laser pump-probe systems and its applications in studying mechanical properties of materials

    Li, DongyaoUniversity of Illinois at Urbana-Champaign2017

    … For quantitative analysis, I implement a general calculation scheme which can calculate SAW of layered structure with any number of layers of anisotropic material and SAW of structure with thin grating on surface. It can also be used to calculate various other acoustic modes such as Stoneley wave …

    uiuc Repository record

  15. Computation and application of the lattice Green function to dislocations in metals, intermetallics, and semiconductors

    Tan, Anne Marie Zhao HuiUniversity of Illinois at Urbana-Champaign2018

    … core. Methods such as density functional theory (DFT) are needed to accurately determine the geometry in the dislocation core; however, the long-range strain field of a dislocation is incompatible with periodic boundary conditions, making it challenging to perform DFT calculations of isolated …

    uiuc Repository record

  16. Metal-organic nanowires

    Xing, Yanlong2016

    … wire. Based on the density functional theory (DFT) calculation and simulation of depolarization ratio, the molecular assembly in a single TTF crystal was confirmed. The tilted stacking of TTF units in single Au-TTF nanowire along the long axis was also proved. Afterwards, the formation of …

    tu-berlin Repository record

  17. Efficient Prediction of Quantum Chemical Properties with Multitask Gaussian Process Regression

    Fisher, KatharineMassachusetts Institute of Technology2023

    … functional in density functional theory (DFT). A CCSD(T) calculation can incur 1000 to one million times the computational cost of a DFT calculation, so an inference model which leverages both types of predictions can benefit from the accuracy of CCSD(T) and the relative efficiency of DFT. …

    mit Repository record

  18. Experimental and Theoretical Studies on Unique Reactivities of Nickel Catalysts

    Takahashi, ToshifumiKyoto University2021

    kyoto Repository record

  19. The effect of temperature on phase transformation mechanisms in electrodes for Li-ion batteries

    Meng, WeiUniversity of Cambridge2018

    … ordering in LixV6O13. Density functional theory (DFT) calculations and nuclear magnetic resonance spectroscopy gave further insight into the electronic structures and preferred Li positions in the different structures formed upon cycling, particularly at high lithium contents. At HT, V6O13 …

    cambridge Repository record

  20. Novel Antimalarial Compounds from the Optimization of the Malaria Box

    Ding, ShaVirginia Tech2020

    … 2ʹ-substituent and the C1-Me was supported via DFT calculation and conformational analysis. MMV665831 is another potent hit from the Malaria Box, and it appears to inhibit the hemoglobin endocytosis process of P. falciparum. The structure–activity relationship of MMV665831 was studied with …

    vt Repository record

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