Density Functional Theory: Advances in Applications

Publisher: De Gruyter
Year: 2018
Tongue: English
Leaves: 248
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

DFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering.

Providing a thorough overview on DFT applications.

With contributions from the fields of computational chemistry, physics, engineering, etc.

✦ 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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