Includes bibliographical references and index.

Frontmatter

Publicly Available I
Preface

Publicly Available V
Contents

Publicly Available VII
List of Contributing authors

Publicly Available XIII
1. Optical properties of monolayer BeC under an external electric field: A DFT approach

Suman Chowdhury and Debnarayan Jana
Licensed 1
2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

Lydia Rhyman, Mahir Tursun, Hassan H. Abdallah, Yee Siew Choong, Cemal Parlak, Prashant Kharkar and Ponnadurai Ramasami
Licensed 19
3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds

Ayşegül Gümüş and Selçuk Gümüş
Licensed 33
4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach

γ-Al2O3:Ce3+Cu2+ industrial applications in optical components
Licensed 49
5. A DFT perspective analysis of optical properties of defected germanene mono-layer

Namrata Dhar and Debnarayan Jana
Licensed 65
6. DFT studies on storage and adsorption capacities of gases on MOFs

Archa Gulati and Rita Kakkar
Licensed 83
7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations

Cecil N.M. Ouma and Walter E. Meyer
Licensed 113
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

Helen P. Kavitha, Lydia Rhyman and Ponnadurai Ramasami
Licensed 123
9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?

Aleksey E. Kuznetsov
Licensed 135
10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers

M. Alcolea Palafox
Licensed 147
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

Siddheshwar D. Jadhav, Ponnadurai Ramasami and Nagaiyan Sekar
Licensed 193
Index

Licensed 229

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.