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

• Pubblicazione: Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019]; ©2019
• Descrizione fisica: 1 online resource (248 pages)
• Disciplina: 523.112
• Soggetto topico: Density wave theory
• Soggetto genere / forma: Electronic books.
• Persona (resp. second.): RamasamiPonnadurai
• Nota di contenuto: 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
• Titolo autorizzato: Density functional theory
• ISBN: 3-11-056695-8; 3-11-056819-5
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910467474003321
• Lo trovi qui: Univ. Federico II