Ramasami P. (Ed.) Density Functional Theory: Advances in Applications

De Gruyter, 2019. — 248 p. — ISBN: 978-3-11-056675-8.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.
A virtual conference on computational science (VCCS-2017) was organized online
from 1st to 31st August 2017. This was the fifth virtual conference which was started in
2013. The month of August was chosen to commemorate the birth anniversary of
Erwin Schrödinger, the father of quantum mechanics, on 12th August.Optical properties of monolayer BeC under an external electric field: A DFT approach
Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus
Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds
γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach
A DFT perspective analysis of optical properties of defected germanene mono-layer
DFT studies on storage and adsorption capacities of gases on MOFs
Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations
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
Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?
DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7-arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods