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Density functional theory : recent advances, new perspectives and applications / / edited by Daniel Glossman-Mitnik
| Density functional theory : recent advances, new perspectives and applications / / edited by Daniel Glossman-Mitnik |
| Pubbl/distr/stampa | London, United Kingdom : , : IntechOpen, , [2022] |
| Descrizione fisica | 1 online resource (330 pages) : illustrations |
| Disciplina | 541.28 |
| Soggetto topico | Density functionals |
| ISBN | 1-83969-846-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Density Functional Theory |
| Record Nr. | UNINA-9910586646103321 |
| London, United Kingdom : , : IntechOpen, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density Functional Theory : Recent Advances, New Perspectives and Applications / / edited by Daniel Glossman-Mitnik
| Density Functional Theory : Recent Advances, New Perspectives and Applications / / edited by Daniel Glossman-Mitnik |
| Pubbl/distr/stampa | London : , : IntechOpen, , 2022 |
| Descrizione fisica | 1 online resource (xiii, 330 pages) : illustrations |
| Disciplina | 541.28 |
| Soggetto topico |
Quantum chemistry
Density functionals |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Density Functional Theory |
| Record Nr. | UNINA-9910688236603321 |
| London : , : IntechOpen, , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 | ||
| ||
Density Functional Theory / / edited by Daniel Glossman-Mitnik
| Density Functional Theory / / edited by Daniel Glossman-Mitnik |
| Pubbl/distr/stampa | London, United Kingdom : , : IntechOpen, , 2019 |
| Descrizione fisica | 1 online resource (166 pages) : illustrations some color |
| Disciplina | 541.28 |
| Soggetto topico |
Quantum chemistry - Mathematics
Density functionals |
| ISBN |
1-83881-836-7
1-78985-168-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910317766203321 |
| London, United Kingdom : , : IntechOpen, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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-9910662109103321 |
| Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density functional theory / edited by Eberhard K.U. Gross and Reiner M. Dreizler
| Density functional theory / edited by Eberhard K.U. Gross and Reiner M. Dreizler |
| Pubbl/distr/stampa | New York and London : Plenum Press, c1995 |
| Descrizione fisica | xiv, 676 p. : ill. ; 25 cm |
| Collana | NATO ASI series. Series B, Physics |
| Soggetto non controllato |
Eccitazione
Solidi |
| ISBN | 0-306-44905-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-990007990730403321 |
| New York and London : Plenum Press, c1995 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density functional theory / edited by H. Araki ; with contributions by C. Amador...[et al.]
| Density functional theory / edited by H. Araki ; with contributions by C. Amador...[et al.] |
| Pubbl/distr/stampa | Berlin : Springer, 1983 |
| Descrizione fisica | 301 p. : ill. ; 24 cm |
| Disciplina | 539.721 |
| Collana | Lecture notes in physics |
| Soggetto topico |
Particelle |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-990003275770203316 |
| Berlin : Springer, 1983 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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