Density functional theory : advances in applications / edited by Ponnadurai Ramasami.

Format:

Book

Contributor:

Ramasami, Ponnadurai, editor.

Language:

English

Subjects (All):

Density wave theory.

Physical Description:

1 online resource (248 pages)

Edition:

1st ed.

Place of Publication:

Berlin ; Boston, Massachusetts : De Gruyter, [2019]

Language Note:

In English.

Summary:

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.

Contents:

Frontmatter

Preface

Contents

List of Contributing authors

1. Optical properties of monolayer BeC under an external electric field: A DFT approach / Chowdhury, Suman / Jana, Debnarayan

2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus / Rhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai

3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds / Gümüş, Ayşegül / Gümüş, Selçuk

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 / Dhar, Namrata / Jana, Debnarayan

6. DFT studies on storage and adsorption capacities of gases on MOFs / Gulati, Archa / Kakkar, Rita

7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations / Ouma, Cecil N.M. / Meyer, Walter E.

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 / Kavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai

9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? / Kuznetsov, Aleksey E.

10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers / Palafox, M. Alcolea

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 / Jadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan

Index

Notes:

Description based on print version record.

ISBN:

9783110566956

3110566958

9783110568196

3110568195

OCLC:

1083626821