Density Functional Theory
-
Edited by:
Ponnadurai Ramasami
-
With contributions by:
Hassan H. Abdallah
About this book
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.
Author / Editor information
Prof Ponnadurai Ramasami, CSci, CChem, FRSC, FICCE, MMast, received his PhD in Physical Chemistry and became full Professor in 2013. He leads the Computational Chemistry Group, Department of Chemistry, Faculty of Science at the University of Mauritius. The research group focuses on the use of computational methods to solve chemistry and interdisciplinary problems. The group is particularly interested to collaborate with experimentalists and try to use computational methods to complement experimental research. He has already published 260 research papers in peer-reviewed journals and he has edited several books. He is the chairman of the annual Virtual Conference on Chemistry and its Applications.
Topics
-
Download PDFPublicly Available
Frontmatter
I -
Download PDFPublicly Available
Preface
V -
Download PDFPublicly Available
Contents
VII -
Download PDFPublicly Available
List of Contributing authors
XIII -
Requires Authentication UnlicensedLicensed
1. Optical properties of monolayer BeC under an external electric field: A DFT approach
1 -
Requires Authentication UnlicensedLicensed
2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus
19 -
Requires Authentication UnlicensedLicensed
3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds
33 -
Requires Authentication UnlicensedLicensed
4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach
49 -
Requires Authentication UnlicensedLicensed
5. A DFT perspective analysis of optical properties of defected germanene mono-layer
65 -
Requires Authentication UnlicensedLicensed
6. DFT studies on storage and adsorption capacities of gases on MOFs
83 -
Requires Authentication UnlicensedLicensed
7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations
113 -
Requires Authentication UnlicensedLicensed
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
123 -
Requires Authentication UnlicensedLicensed
9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?
135 -
Requires Authentication UnlicensedLicensed
10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
147 -
Requires Authentication UnlicensedLicensed
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
193 -
Requires Authentication UnlicensedLicensed
Index
229
-
Manufacturer information:
Walter de Gruyter GmbH
Genthiner Straße 13
10785 Berlin
productsafety@degruyterbrill.com
