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Density Functional Theory: Advances in Applications / edited by Ponnadurai Ramasami. — 1 online resource (247 pages). — In English. — <URL:http://elib.fa.ru/ebsco/2012050.pdf>.

Record create date: 1/23/2019

Subject: Density functionals.; Quantum chemistry.; Density functionals.; Quantum chemistry.

Collections: EBSCO

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Table of Contents

  • Preface
  • Contents
  • List of Contributing authors
  • 1. Optical properties of monolayer BeC under an external electric field: A DFT approach
  • 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus
  • 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds
  • 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach
  • 5. A DFT perspective analysis of optical properties of defected germanene mono-layer
  • 6. DFT studies on storage and adsorption capacities of gases on MOFs
  • 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations
  • 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods
  • 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?
  • 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
  • 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods
  • Index

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