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Density functional theory : advances in applications / / edited by Ponnadurai Ramasami
Density functional theory : advances in applications / / edited by Ponnadurai Ramasami
Pubbl/distr/stampa Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019]
Descrizione fisica 1 online resource (248 pages)
Disciplina 523.112
Soggetto topico Density wave theory
Soggetto genere / forma Electronic books.
ISBN 3-11-056695-8
3-11-056819-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
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
Record Nr. UNINA-9910467474003321
Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019]
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Density functional theory : advances in applications / / edited by Ponnadurai Ramasami
Density functional theory : advances in applications / / edited by Ponnadurai Ramasami
Pubbl/distr/stampa Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019]
Descrizione fisica 1 online resource (248 pages)
Disciplina 523.112
Soggetto topico Density wave theory
ISBN 3-11-056695-8
3-11-056819-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
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
Record Nr. UNINA-9910793333203321
Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019]
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Lectures on density wave theory / K. Rohlfs
Lectures on density wave theory / K. Rohlfs
Autore Rohlfs, Kristen
Pubbl/distr/stampa Berlin : Springer-Verlag, 1977
Descrizione fisica vi, 184 p. : ill. ; 25 cm
Disciplina 523.1/12
Collana Lecture notes in physics / edited by J. Ehlers...[et al.] ; 69
Soggetto topico Density wave theory
Galaxies
Classificazione 52.9.55
53(06)
LC QB857
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNISALENTO-991001050249707536
Rohlfs, Kristen  
Berlin : Springer-Verlag, 1977
Materiale a stampa
Lo trovi qui: Univ. del Salento
Opac: Controlla la disponibilità qui