Density Functional Theory : : Advances in Applications / / ed. by Ponnadurai Ramasami.
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.
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| Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2018] ©2019 |
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Density Functional Theory : Advances in Applications / ed. by Ponnadurai Ramasami. Berlin ; Boston : De Gruyter, [2018] ©2019 1 online resource (XIV, 233 p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda Frontmatter -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds -- 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 -- 6. DFT studies on storage and adsorption capacities of gases on MOFs -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations -- 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 -- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers -- 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 -- Index restricted access http://purl.org/coar/access_right/c_16ec online access with authorization star 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. Mode of access: Internet via World Wide Web. In English. Description based on online resource; title from PDF title page (publisher's Web site, viewed 30. Aug 2021) Density functionals. Mathematical physics. SCIENCE / Chemistry / General. bisacsh Abdallah, Hassan H. Abdallah, Hassan H., contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Alcolea Palafox, Mauricio. Choong, Yee Siew, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Choong, Yee Siew. Chowdhury, Suman, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Chowdhury, Suman. Dejene, Francis Birhanu. Dhar, Namrata, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Dhar, Namrata. Gulati, Archa, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Gulati, Archa. Gümüs, Aysegül. Gümüs, Selçuk. Gümüş, Ayşegül, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Gümüş, Selçuk, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Jadhav, Siddheshwar D. Jadhav, Siddheshwar D., contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Jana, Debnarayan, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Jana, Debnarayan. Kakkar, Rita, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Kakkar, Rita. Kavitha, Helen P., contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Kavitha, Helen. Kharkar, Prashant, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Kharkar, Prashant. Kuznetsov, Aleksey E., contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Kuznetsov, Aleksey. Meyer, Walter E. Meyer, Walter E., contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Mulwa, Winfred Mueni. Nagaiyan, Sekar . Nagaiyan, Sekar. Ouma, Cecil N.M., contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Ouma, Cecil. Palafox, M. Alcolea, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Parlak, Cemal, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Parlak, Cemal. Ramasami, Ponnadurai, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Ramasami, Ponnadurai, editor. edt http://id.loc.gov/vocabulary/relators/edt Ramasami, Ponnadurai. Rhyman, Lydia, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Rhyman, Lydia. Sekar, Nagaiyan, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Tursun, Mahir, contributor. ctb https://id.loc.gov/vocabulary/relators/ctb Tursun, Mahir. Title is part of eBook package: De Gruyter DG Plus eBook-Package 2019 9783110719567 Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE DG 2019 English 9783110616859 Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE 2018 English 9783110604252 Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE 2018 9783110603255 ZDB-23-DGG Title is part of eBook package: De Gruyter EBOOK PACKAGE Physics, Chem., Mat.Sc, Geosc 2018 English 9783110604221 Title is part of eBook package: De Gruyter EBOOK PACKAGE Physics, Chemistry, Materials Sc, Geosc 2018 9783110603224 ZDB-23-DPC EPUB 9783110566956 print 9783110566758 https://doi.org/10.1515/9783110568196 https://www.degruyter.com/isbn/9783110568196 Cover https://www.degruyter.com/cover/covers/9783110568196.jpg |
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Abdallah, Hassan H. Abdallah, Hassan H., Abdallah, Hassan H., Alcolea Palafox, Mauricio. Choong, Yee Siew, Choong, Yee Siew, Choong, Yee Siew. Chowdhury, Suman, Chowdhury, Suman, Chowdhury, Suman. Dejene, Francis Birhanu. Dhar, Namrata, Dhar, Namrata, Dhar, Namrata. Gulati, Archa, Gulati, Archa, Gulati, Archa. Gümüs, Aysegül. Gümüs, Selçuk. Gümüş, Ayşegül, Gümüş, Ayşegül, Gümüş, Selçuk, Gümüş, Selçuk, Jadhav, Siddheshwar D. Jadhav, Siddheshwar D., Jadhav, Siddheshwar D., Jana, Debnarayan, Jana, Debnarayan, Jana, Debnarayan. Kakkar, Rita, Kakkar, Rita, Kakkar, Rita. Kavitha, Helen P., Kavitha, Helen P., Kavitha, Helen. Kharkar, Prashant, Kharkar, Prashant, Kharkar, Prashant. Kuznetsov, Aleksey E., Kuznetsov, Aleksey E., Kuznetsov, Aleksey. Meyer, Walter E. Meyer, Walter E., Meyer, Walter E., Mulwa, Winfred Mueni. Nagaiyan, Sekar . Nagaiyan, Sekar. Ouma, Cecil N.M., Ouma, Cecil N.M., Ouma, Cecil. Palafox, M. Alcolea, Palafox, M. Alcolea, Parlak, Cemal, Parlak, Cemal, Parlak, Cemal. Ramasami, Ponnadurai, Ramasami, Ponnadurai, Ramasami, Ponnadurai, Ramasami, Ponnadurai, Ramasami, Ponnadurai. Rhyman, Lydia, Rhyman, Lydia, Rhyman, Lydia. Sekar, Nagaiyan, Sekar, Nagaiyan, Tursun, Mahir, Tursun, Mahir, Tursun, Mahir. |
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Abdallah, Hassan H. Abdallah, Hassan H., Abdallah, Hassan H., Alcolea Palafox, Mauricio. Choong, Yee Siew, Choong, Yee Siew, Choong, Yee Siew. Chowdhury, Suman, Chowdhury, Suman, Chowdhury, Suman. Dejene, Francis Birhanu. Dhar, Namrata, Dhar, Namrata, Dhar, Namrata. Gulati, Archa, Gulati, Archa, Gulati, Archa. Gümüs, Aysegül. Gümüs, Selçuk. Gümüş, Ayşegül, Gümüş, Ayşegül, Gümüş, Selçuk, Gümüş, Selçuk, Jadhav, Siddheshwar D. Jadhav, Siddheshwar D., Jadhav, Siddheshwar D., Jana, Debnarayan, Jana, Debnarayan, Jana, Debnarayan. Kakkar, Rita, Kakkar, Rita, Kakkar, Rita. Kavitha, Helen P., Kavitha, Helen P., Kavitha, Helen. Kharkar, Prashant, Kharkar, Prashant, Kharkar, Prashant. Kuznetsov, Aleksey E., Kuznetsov, Aleksey E., Kuznetsov, Aleksey. Meyer, Walter E. Meyer, Walter E., Meyer, Walter E., Mulwa, Winfred Mueni. Nagaiyan, Sekar . Nagaiyan, Sekar. Ouma, Cecil N.M., Ouma, Cecil N.M., Ouma, Cecil. Palafox, M. Alcolea, Palafox, M. Alcolea, Parlak, Cemal, Parlak, Cemal, Parlak, Cemal. Ramasami, Ponnadurai, Ramasami, Ponnadurai, Ramasami, Ponnadurai, Ramasami, Ponnadurai, Ramasami, Ponnadurai. Rhyman, Lydia, Rhyman, Lydia, Rhyman, Lydia. Sekar, Nagaiyan, Sekar, Nagaiyan, Tursun, Mahir, Tursun, Mahir, Tursun, Mahir. |
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Abdallah, Hassan H. |
| title |
Density Functional Theory : Advances in Applications / |
| spellingShingle |
Density Functional Theory : Advances in Applications / Frontmatter -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds -- 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 -- 6. DFT studies on storage and adsorption capacities of gases on MOFs -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations -- 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 -- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers -- 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 -- Index |
| title_sub |
Advances in Applications / |
| title_full |
Density Functional Theory : Advances in Applications / ed. by Ponnadurai Ramasami. |
| title_fullStr |
Density Functional Theory : Advances in Applications / ed. by Ponnadurai Ramasami. |
| title_full_unstemmed |
Density Functional Theory : Advances in Applications / ed. by Ponnadurai Ramasami. |
| title_auth |
Density Functional Theory : Advances in Applications / |
| title_alt |
Frontmatter -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds -- 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 -- 6. DFT studies on storage and adsorption capacities of gases on MOFs -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations -- 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 -- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers -- 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 -- Index |
| title_new |
Density Functional Theory : |
| title_sort |
density functional theory : advances in applications / |
| publisher |
De Gruyter, |
| publishDate |
2018 |
| physical |
1 online resource (XIV, 233 p.) |
| contents |
Frontmatter -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds -- 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 -- 6. DFT studies on storage and adsorption capacities of gases on MOFs -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations -- 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 -- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers -- 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 -- Index |
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9783110568196 9783110719567 9783110616859 9783110604252 9783110603255 9783110604221 9783110603224 9783110566956 9783110566758 |
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Q - Science |
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QC - Physics |
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QC20 |
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QC 220.7 D43 D47525 42019 |
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https://doi.org/10.1515/9783110568196 https://www.degruyter.com/isbn/9783110568196 https://www.degruyter.com/cover/covers/9783110568196.jpg |
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Not Illustrated |
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500 - Science |
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530 - Physics |
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530 - Physics |
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530.12 |
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3530.12 |
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530.12 |
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530.12 |
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10.1515/9783110568196 |
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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="t">Index</subfield></datafield><datafield tag="506" ind1="0" ind2=" "><subfield code="a">restricted access</subfield><subfield code="u">http://purl.org/coar/access_right/c_16ec</subfield><subfield code="f">online access with authorization</subfield><subfield code="2">star</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">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.</subfield></datafield><datafield tag="538" ind1=" " ind2=" "><subfield code="a">Mode of access: Internet via World Wide Web.</subfield></datafield><datafield tag="546" ind1=" " ind2=" "><subfield code="a">In English.</subfield></datafield><datafield tag="588" ind1="0" ind2=" "><subfield code="a">Description based on online resource; title from PDF title page (publisher's Web site, viewed 30. Aug 2021)</subfield></datafield><datafield tag="650" ind1=" " ind2="0"><subfield code="a">Density functionals.</subfield></datafield><datafield tag="650" ind1=" " ind2="0"><subfield code="a">Mathematical physics.</subfield></datafield><datafield tag="650" ind1=" " ind2="7"><subfield code="a">SCIENCE / Chemistry / General.</subfield><subfield code="2">bisacsh</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Abdallah, Hassan H.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Abdallah, Hassan H., </subfield><subfield code="e">contributor.</subfield><subfield code="4">ctb</subfield><subfield code="4">https://id.loc.gov/vocabulary/relators/ctb</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Alcolea Palafox, Mauricio.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Choong, Yee Siew, </subfield><subfield code="e">contributor.</subfield><subfield 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