TY  - BOOK
AU  - Ramasami,Ponnadurai
TI  - Density functional theory: advances in applications 
SN  - 9783110568196
U1  - 541.28 21
PY  - 2019///
CY  - Berlin, Boston
PB  - De Gruyter
KW  - Density functionals
KW  - Mathematical physics
KW  - Theoretical and Quantum Chemistry
KW  - Computational Chemistry and Molecular Modeling
KW  - Chemistry
N1  - 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
N2  - 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
UR  - https://www.degruyter.com/document/doi/10.1515/9783110568196/html#overview
ER  -