Density Functional Theory :: Advances in Applications /
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| Weitere Verfasser: | , , , , , , , , , , , , , , , , , , , , , , |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Berlin ; Boston :
De Gruyter,
[2018]
|
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Beschreibung: | 1 online resource (247 pages) |
| ISBN: | 9783110568196 3110568195 3110566958 9783110566956 |
Internformat
MARC
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| 245 | 0 | 0 | |a Density Functional Theory : |b Advances in Applications / |c edited by Ponnadurai Ramasami. |
| 264 | 1 | |a Berlin ; |a Boston : |b De Gruyter, |c [2018] | |
| 264 | 4 | |c ©2019 | |
| 300 | |a 1 online resource (247 pages) | ||
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| 588 | 0 | |a Online resource; title from PDF title page (publisher's Web site, viewed 23. Jan 2019). | |
| 650 | 0 | |a Density functionals. |0 http://id.loc.gov/authorities/subjects/sh85036851 | |
| 650 | 0 | |a Quantum chemistry. |0 http://id.loc.gov/authorities/subjects/sh85109456 | |
| 650 | 6 | |a Fonctionnelles densité. | |
| 650 | 6 | |a Chimie quantique. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x General. |2 bisacsh | |
| 650 | 7 | |a Density functionals |2 fast | |
| 650 | 7 | |a Quantum chemistry |2 fast | |
| 700 | 1 | |a Ramasami, Ponnadurai, |e editor. | |
| 700 | 1 | |a Abdallah, Hassan H. | |
| 700 | 1 | |a Alcolea Palafox, Mauricio. | |
| 700 | 1 | |a Choong, Yee Siew. | |
| 700 | 1 | |a Chowdhury, Suman. | |
| 700 | 1 | |a Dejene, Francis Birhanu. | |
| 700 | 1 | |a Dhar, Namrata. | |
| 700 | 1 | |a Gulati, Archa. | |
| 700 | 1 | |a Gümüs, Aysegül. | |
| 700 | 1 | |a Gümüs, Selçuk. | |
| 700 | 1 | |a Jadhav, Siddheshwar D. | |
| 700 | 1 | |a Jana, Debnarayan. | |
| 700 | 1 | |a Kakkar, Rita. | |
| 700 | 1 | |a Kavitha, Helen. | |
| 700 | 1 | |a Kharkar, Prashant. | |
| 700 | 1 | |a Kuznetsov, Aleksey. | |
| 700 | 1 | |a Meyer, Walter E. | |
| 700 | 1 | |a Mulwa, Winfred Mueni. | |
| 700 | 1 | |a Nagaiyan, Sekar. | |
| 700 | 1 | |a Ouma, Cecil. | |
| 700 | 1 | |a Parlak, Cemal. | |
| 700 | 1 | |a Rhyman, Lydia. | |
| 700 | 1 | |a Tursun, Mahir. | |
| 758 | |i has work: |a Density Functional Theory (Text) |1 https://id.oclc.org/worldcat/entity/E39PCGYMFhXcK8Vqqmyx8jRmQy |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
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| 880 | 0 | 0 | |6 505-00/(S |t Frontmatter -- |t Preface -- |t Contents -- |t List of Contributing authors -- |t 1. Optical properties of monolayer BeC under an external electric field: A DFT approach / |r Chowdhury, Suman / Jana, Debnarayan -- |t 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus / |r Rhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai -- |t 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds / |r Gümüş, Ayşegül / Gümüş, Selçuk -- |t 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach -- |t 5. A DFT perspective analysis of optical properties of defected germanene mono-layer / |r Dhar, Namrata / Jana, Debnarayan -- |t 6. DFT studies on storage and adsorption capacities of gases on MOFs / |r Gulati, Archa / Kakkar, Rita -- |t 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations / |r Ouma, Cecil N.M. / Meyer, Walter E. -- |t 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 / |r Kavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai -- |t 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible/ |r Kuznetsov, Aleksey E. -- |t 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers / |r Palafox, M. Alcolea -- |t 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 / |r Jadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan -- |t Index |
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| 994 | |a 92 |b GEBAY | ||
| 912 | |a ZDB-4-EBA | ||
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| adam_text | |
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| author2 | Ramasami, Ponnadurai Abdallah, Hassan H. Alcolea Palafox, Mauricio Choong, Yee Siew Chowdhury, Suman Dejene, Francis Birhanu Dhar, Namrata Gulati, Archa Gümüs, Aysegül Gümüs, Selçuk Jadhav, Siddheshwar D. Jana, Debnarayan Kakkar, Rita Kavitha, Helen Kharkar, Prashant Kuznetsov, Aleksey Meyer, Walter E. Mulwa, Winfred Mueni Nagaiyan, Sekar Ouma, Cecil Parlak, Cemal Rhyman, Lydia Tursun, Mahir |
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| author_facet | Ramasami, Ponnadurai Abdallah, Hassan H. Alcolea Palafox, Mauricio Choong, Yee Siew Chowdhury, Suman Dejene, Francis Birhanu Dhar, Namrata Gulati, Archa Gümüs, Aysegül Gümüs, Selçuk Jadhav, Siddheshwar D. Jana, Debnarayan Kakkar, Rita Kavitha, Helen Kharkar, Prashant Kuznetsov, Aleksey Meyer, Walter E. Mulwa, Winfred Mueni Nagaiyan, Sekar Ouma, Cecil Parlak, Cemal Rhyman, Lydia Tursun, Mahir |
| author_sort | Abdallah, Hassan H. |
| building | Verbundindex |
| bvnumber | localFWS |
| callnumber-first | Q - Science |
| callnumber-label | QD462 |
| callnumber-raw | QD462.6.D45 |
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| callnumber-subject | QD - Chemistry |
| collection | ZDB-4-EBA |
| ctrlnum | (OCoLC)1083626821 |
| dewey-full | 530.12 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.12 |
| dewey-search | 530.12 |
| dewey-sort | 3530.12 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| format | Electronic eBook |
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Optical properties of monolayer BeC under an external electric field: A DFT approach /</subfield><subfield code="r">Chowdhury, Suman / Jana, Debnarayan --</subfield><subfield code="t">2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus /</subfield><subfield code="r">Rhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai --</subfield><subfield code="t">3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds /</subfield><subfield code="r">Gümüş, Ayşegül / Gümüş, Selçuk --</subfield><subfield code="t">4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach --</subfield><subfield code="t">5. A DFT perspective analysis of optical properties of defected germanene mono-layer /</subfield><subfield code="r">Dhar, Namrata / Jana, Debnarayan --</subfield><subfield code="t">6. DFT studies on storage and adsorption capacities of gases on MOFs /</subfield><subfield code="r">Gulati, Archa / Kakkar, Rita --</subfield><subfield code="t">7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations /</subfield><subfield code="r">Ouma, Cecil N.M. / Meyer, Walter E. --</subfield><subfield code="t">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 /</subfield><subfield code="r">Kavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai --</subfield><subfield code="t">9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible/</subfield><subfield code="r">Kuznetsov, Aleksey E. --</subfield><subfield code="t">10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers /</subfield><subfield code="r">Palafox, M. Alcolea --</subfield><subfield code="t">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 /</subfield><subfield code="r">Jadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan --</subfield><subfield code="t">Index</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">EBSCOhost</subfield><subfield code="b">EBSC</subfield><subfield code="n">2012050</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">YBP Library Services</subfield><subfield code="b">YANK</subfield><subfield code="n">14713156</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">YBP Library Services</subfield><subfield code="b">YANK</subfield><subfield code="n">16005555</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">De Gruyter</subfield><subfield code="b">DEGR</subfield><subfield code="n">9783110568196</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">ProQuest Ebook Central</subfield><subfield code="b">EBLB</subfield><subfield code="n">EBL5674957</subfield></datafield><datafield tag="938" ind1=" " ind2=" "><subfield code="a">Askews and Holts Library Services</subfield><subfield code="b">ASKH</subfield><subfield code="n">BDZ0039994306</subfield></datafield><datafield tag="994" ind1=" " ind2=" "><subfield code="a">92</subfield><subfield code="b">GEBAY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ZDB-4-EBA</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-863</subfield></datafield></record></collection> |
| id | ZDB-4-EBA-on1083626821 |
| illustrated | Not Illustrated |
| indexdate | 2024-11-27T13:29:20Z |
| institution | BVB |
| isbn | 9783110568196 3110568195 3110566958 9783110566956 |
| language | English |
| oclc_num | 1083626821 |
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| owner_facet | MAIN DE-863 DE-BY-FWS |
| physical | 1 online resource (247 pages) |
| psigel | ZDB-4-EBA |
| publishDate | 2018 |
| publishDateSearch | 2018 |
| publishDateSort | 2018 |
| publisher | De Gruyter, |
| record_format | marc |
| spelling | Density Functional Theory : Advances in Applications / edited by Ponnadurai Ramasami. Berlin ; Boston : De Gruyter, [2018] ©2019 1 online resource (247 pages) text txt rdacontent computer c rdamedia online resource cr rdacarrier text file In English. Online resource; title from PDF title page (publisher's Web site, viewed 23. Jan 2019). Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Fonctionnelles densité. Chimie quantique. SCIENCE Chemistry General. bisacsh Density functionals fast Quantum chemistry fast Ramasami, Ponnadurai, editor. Abdallah, Hassan H. Alcolea Palafox, Mauricio. Choong, Yee Siew. Chowdhury, Suman. Dejene, Francis Birhanu. Dhar, Namrata. Gulati, Archa. Gümüs, Aysegül. Gümüs, Selçuk. Jadhav, Siddheshwar D. Jana, Debnarayan. Kakkar, Rita. Kavitha, Helen. Kharkar, Prashant. Kuznetsov, Aleksey. Meyer, Walter E. Mulwa, Winfred Mueni. Nagaiyan, Sekar. Ouma, Cecil. Parlak, Cemal. Rhyman, Lydia. Tursun, Mahir. has work: Density Functional Theory (Text) https://id.oclc.org/worldcat/entity/E39PCGYMFhXcK8Vqqmyx8jRmQy https://id.oclc.org/worldcat/ontology/hasWork Print version: 9783110566956 Print version: 9783110566758 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=2012050 Volltext 505-00/(S 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 |
| spellingShingle | Density Functional Theory : Advances in Applications / Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Fonctionnelles densité. Chimie quantique. SCIENCE Chemistry General. bisacsh Density functionals fast Quantum chemistry fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85036851 http://id.loc.gov/authorities/subjects/sh85109456 |
| title | Density Functional Theory : Advances in Applications / |
| title_auth | Density Functional Theory : Advances in Applications / |
| title_exact_search | Density Functional Theory : Advances in Applications / |
| title_full | Density Functional Theory : Advances in Applications / edited by Ponnadurai Ramasami. |
| title_fullStr | Density Functional Theory : Advances in Applications / edited by Ponnadurai Ramasami. |
| title_full_unstemmed | Density Functional Theory : Advances in Applications / edited by Ponnadurai Ramasami. |
| title_short | Density Functional Theory : |
| title_sort | density functional theory advances in applications |
| title_sub | Advances in Applications / |
| topic | Density functionals. http://id.loc.gov/authorities/subjects/sh85036851 Quantum chemistry. http://id.loc.gov/authorities/subjects/sh85109456 Fonctionnelles densité. Chimie quantique. SCIENCE Chemistry General. bisacsh Density functionals fast Quantum chemistry fast |
| topic_facet | Density functionals. Quantum chemistry. Fonctionnelles densité. Chimie quantique. SCIENCE Chemistry General. Density functionals Quantum chemistry |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=2012050 |
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