Showing 1 - 20 results of 51 for search '"density functional theory"', query time: 0.05s Refine Results
  1. 1
    Density Functional Theory: From Quantum Dots to Solar Cell
    by Saifful Kamaluddin, Muzakir
    Published 2013
    Get full text
    Get full text
  2. 2
    Density functional theory studies on synthesis, chracterization and antibacterial activity of heteroaromatic substitution on 4n-thiosemicarbazone
    “…, where the primary focus is on solving chemically related problems by calculations. Density functional…”
    Get full text
    Get full text
  3. 3
    Density functional theory studies on vibrational spectra (E)-N-(4-carboxylphenyl)-2-(1-(pyrazin-2- yl)ethylidene) hydrazinecarbothioamide
    Get full text
    Get full text
    Get full text
  4. 4
    Synthesis, structure and density functional theory (DFT) study of a rhenium(I) pyridylpyrazol complex as a potential photocatalyst for CO2 reduction
    “…(14) Å, b = 11.1456(5) Å, c = 9.2461(4) Å with α = γ = 90º and β = 92.552(2)º]. Density functional…”
    Get full text
    Get full text
    Get full text
  5. 5
    Synthesis, structural, density functional theory, and X-ray diffraction study Of ZN(II) N-isopropylbenzyldithiocarbamate: anti-corrosion screening in acid media
    Get full text
    Get full text
    Get full text
    Get full text
    Get full text
  6. 6
    First principles studies on properties of Pb(II), Sn(II) and Ge(II) ferroelectric materials using density functional theory / Mohamad Fariz Mohamad Taib
    by Mohamad Taib, Mohamad Fariz
    Published 2015
    “…Quantum calculations via the first-principles study using the density functional theory (DFT) have…”
    Get full text
    Get full text
  7. 7
    First principles studies on properties of Pb(II), Sn(II) and Ge(II) ferroelectric materials using density functional theory / Mohamad Fariz Mohamad Taib
    by Mohamad Taib, Mohamad Fariz
    Published 2014
    “…Quantum calculations via the first-principles study using the density functional theory (DFT) have…”
    Get full text
    Get full text
  8. 8
    Determination of physical crossllink between carrageenan and glyoxylic acid using density functional theory calculations [Penentuan ikatan sambung silang fizikal antara karagenan dan asid glioksilik menggunakan pengiraan teori fungsi ketumpatan]
    “… through utilization of density functional theory to predict the possible location of the physical…”
    Get full text
    Get full text
    Get full text
    Get full text
  9. 9
    DFT calculation of vibrations in the clusters of zinc and oxygen atoms
    “… frequencies of zinc oxide by using the density-functional theory. We synthesized clusters of ZnO starting…”
    Get full text
    Get full text
    Get full text
  10. 10
    First principles investigations of electronic, photoluminescence and charge transfer properties of the Naphtho[2,1-b:6,5-b′]difuran and its derivatives for OFET
    “…) and first excited (S1) states using density functional theory (DFT) and time-dependent density functional…”
    Get full text
    Get full text
    Get full text
  11. 11
    Predicting Larger Absorption Cross-Section in Porphyrin Dyes using DFT Calculations
    by Yasin, Amina, Rajan, Jose, M. M., Yusoff
    Published 2015
    “… dyes were investigated to improve the performance of the YD2-o-C8 using density functional theory (DFT…”
    Get full text
    Get full text
    Get full text
    Get full text
    Get full text
  12. 12
    Ab initio NMR studies of chemical constituents of piper sarmentosum
    by Ibrahim Ali , Noorbatcha
    Published 2002
    “… Hartree Fock (HF) and Density Functional Theory (DFT) methods. We find that the ab initio calculations…”
    Get full text
    Get full text
    Get full text
  13. 13
    Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
    “…))by density functional theory. We have shown that the activation barrier on Pt/Ni(110) is lower than that on a…”
    Get full text
    Get full text
    Get full text
  14. 14
    Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface
    “… chain on Au(111) surface using first principles calculations based on density functional theory. We…”
    Get full text
    Get full text
    Get full text
  15. 15
    Theoretical investigation of a benzene-vanadium multiple-decked sandwich chain on a gold surface
    “… chain on Au(111) surface using first principles calculations based on density functional theory. We…”
    Get full text
    Get full text
    Get full text
    Get full text
  16. 16
    Topology of electron density of cadmium telluride determined from relief and contour plots
    by Othman, A.P., Gopir, G.A.
    Published 2013
    “… functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure…”
    Get full text
    Get full text
    Get full text
  17. 17
    Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
    “…We studied the clusters of GaAs by using the density functional theory simulation to optimize…”
    Get full text
    Get full text
    Get full text
  18. 18
    Theoretical study of atomic level understanding of the reactive ion etching (RIE)
    “… the cluster surface providing ion pentacarbonyl, i.e., Fe(CO)5. By density functional theory based first…”
    Get full text
    Get full text
    Get full text
  19. 19
    Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
    “…))by density functional theory. We have shown that the activation barrier on Pt/Ni(110) is lower than that on a…”
    Get full text
    Get full text
    Get full text
    Get full text
  20. 20
    Identification of (CdSe)32 Structure in Microemulsion-based Synthesis for Solar Cell Applications
    “… principle density functional theory (DFT) and emitting states of the structure was calculated.…”
    Get full text
    Get full text
Search Tools: RSS Feed – Email Search