Chemical synergies :: from the lab to in silico modelling /
This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-establish...
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| Weitere Verfasser: | , , , , , , , , , , , , , , , , |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Berlin ; Boston :
De Gruyter,
[2018]
|
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Zusammenfassung: | This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter. |
| Beschreibung: | 1 online resource (324 pages) : illustrations (some color) |
| Bibliographie: | Includes bibliographical references. |
| ISBN: | 9783110482065 3110482061 9783110481365 3110481367 9783110482072 311048207X 3110481359 9783110481358 |
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| 245 | 0 | 0 | |a Chemical synergies : |b from the lab to in silico modelling / |c Nuno A.G. Bandeira, Bartosz Tylkowski. |
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| 505 | 0 | 0 | |t Frontmatter -- |t Preface -- |t Contents -- |t List of Contributing Authors -- |t 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry / |r Fianchini, Mauro -- |t 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems / |r Torras, Juan / Zanuy, David / Bertran, Oscar / Alemán, Carlos / Puiggalí, Jordi / Turón, Pau / Revilla-López, Guillem -- |t 3. The Halogen bond: Nature and Applications / |r Costa, Paulo J. -- |t 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates / |r López, Xavier -- |t 5. Modeling of Azobenzene-Based Compounds / |r Marturano, V. / Ambrogi, V. / Bandeira, N.A.G. / Tylkowski, B. / Giamberini, M. / Cerruti, P. -- |t 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules / |r Gulaczyk, Iwona -- |t 7. Computer Analysis of Potentiometric data of complexes formation in the Solution / |r Jastrzab, Renata / Kaczmarek, Małgorzata T. / Tylkowski, Bartosz / Odani, Akira -- |t 8. Reactive Extraction at Liquid-Liquid Systems / |r Wieszczycka, Karolina -- |t 9. Membrane Processes / |r Staszak, Katarzyna -- |t 10. The Problem of fouling in submerged membrane bioreactors -- Model Validation and experimental evidence / |r Tsibranska, Irene / Vlaev, Serafim / Tylkowski, Bartosz -- |t 11. Applicability of DFT model in reactive distillation / |r Staszak, Maciej -- |t Index. |
| 520 | |a This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter. | ||
| 546 | |a In English. | ||
| 588 | 0 | |a Online record; title from digital title page (viewed on August 28, 2018). | |
| 650 | 0 | |a Chemistry, Physical and theoretical. |0 http://id.loc.gov/authorities/subjects/sh85023027 | |
| 650 | 2 | |a Chemistry, Physical |0 https://id.nlm.nih.gov/mesh/D002627 | |
| 650 | 6 | |a Chimie physique et théorique. | |
| 650 | 7 | |a physical chemistry. |2 aat | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Physical & Theoretical. |2 bisacsh | |
| 650 | 7 | |a Chemistry, Physical and theoretical |2 fast | |
| 655 | 4 | |a Electronic book. | |
| 700 | 1 | |a Alemán, Carlos. | |
| 700 | 1 | |a Ambrogi, Veronica. | |
| 700 | 1 | |a Bandeira, Nuno A. G., |e editor. | |
| 700 | 1 | |a Bertran, Oscar. | |
| 700 | 1 | |a Cerruti, Pierfrancesco. | |
| 700 | 1 | |a Costa, Paulo. | |
| 700 | 1 | |a Fianchini, Mauro. | |
| 700 | 1 | |a Giamberini, Marta. | |
| 700 | 1 | |a Gulaczyk, Iwona. | |
| 700 | 1 | |a Jastrzab, Renata. | |
| 700 | 1 | |a Kaczmarek, Malgorzata Teresa. | |
| 700 | 1 | |a López, Xavier. | |
| 700 | 1 | |a Marturano, Valentina. | |
| 700 | 1 | |a Odani, Akira. | |
| 700 | 1 | |a Puiggalí, Jordi. | |
| 700 | 1 | |a Revilla-Ló. | |
| 700 | 1 | |a Tylkowski, Bartosz, |e editor. |0 http://id.loc.gov/authorities/names/n2015049497 | |
| 758 | |i has work: |a Chemical synergies (Text) |1 https://id.oclc.org/worldcat/entity/E39PCFv6Hk38mWR3MJYWRjYvDy |4 https://id.oclc.org/worldcat/ontology/hasWork | ||
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| author2 | Alemán, Carlos Ambrogi, Veronica Bandeira, Nuno A. G. Bertran, Oscar Cerruti, Pierfrancesco Costa, Paulo Fianchini, Mauro Giamberini, Marta Gulaczyk, Iwona Jastrzab, Renata Kaczmarek, Malgorzata Teresa López, Xavier Marturano, Valentina Odani, Akira Puiggalí, Jordi Revilla-Ló Tylkowski, Bartosz |
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| author_GND | http://id.loc.gov/authorities/names/n2015049497 |
| author_additional | Fianchini, Mauro -- Torras, Juan / Zanuy, David / Bertran, Oscar / Alemán, Carlos / Puiggalí, Jordi / Turón, Pau / Revilla-López, Guillem -- Costa, Paulo J. -- López, Xavier -- Marturano, V. / Ambrogi, V. / Bandeira, N.A.G. / Tylkowski, B. / Giamberini, M. / Cerruti, P. -- Gulaczyk, Iwona -- Jastrzab, Renata / Kaczmarek, Małgorzata T. / Tylkowski, Bartosz / Odani, Akira -- Wieszczycka, Karolina -- Staszak, Katarzyna -- Tsibranska, Irene / Vlaev, Serafim / Tylkowski, Bartosz -- Staszak, Maciej -- |
| author_facet | Alemán, Carlos Ambrogi, Veronica Bandeira, Nuno A. G. Bertran, Oscar Cerruti, Pierfrancesco Costa, Paulo Fianchini, Mauro Giamberini, Marta Gulaczyk, Iwona Jastrzab, Renata Kaczmarek, Malgorzata Teresa López, Xavier Marturano, Valentina Odani, Akira Puiggalí, Jordi Revilla-Ló Tylkowski, Bartosz |
| author_sort | Alemán, Carlos |
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| contents | Frontmatter -- Preface -- Contents -- List of Contributing Authors -- 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry / 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems / 3. The Halogen bond: Nature and Applications / 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates / 5. Modeling of Azobenzene-Based Compounds / 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules / 7. Computer Analysis of Potentiometric data of complexes formation in the Solution / 8. Reactive Extraction at Liquid-Liquid Systems / 9. Membrane Processes / 10. The Problem of fouling in submerged membrane bioreactors -- Model Validation and experimental evidence / 11. Applicability of DFT model in reactive distillation / Index. |
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| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
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| genre | Electronic book. |
| genre_facet | Electronic book. |
| id | ZDB-4-EBA-on1037979876 |
| illustrated | Illustrated |
| indexdate | 2024-11-27T13:28:57Z |
| institution | BVB |
| isbn | 9783110482065 3110482061 9783110481365 3110481367 9783110482072 311048207X 3110481359 9783110481358 |
| language | English |
| oclc_num | 1037979876 |
| open_access_boolean | |
| owner | MAIN DE-863 DE-BY-FWS |
| owner_facet | MAIN DE-863 DE-BY-FWS |
| physical | 1 online resource (324 pages) : illustrations (some color) |
| psigel | ZDB-4-EBA |
| publishDate | 2018 |
| publishDateSearch | 2018 |
| publishDateSort | 2018 |
| publisher | De Gruyter, |
| record_format | marc |
| spelling | Chemical synergies : from the lab to in silico modelling / Nuno A.G. Bandeira, Bartosz Tylkowski. Berlin ; Boston : De Gruyter, [2018] ©2018 1 online resource (324 pages) : illustrations (some color) text txt rdacontent computer c rdamedia online resource cr rdacarrier text file Includes bibliographical references. Frontmatter -- Preface -- Contents -- List of Contributing Authors -- 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry / Fianchini, Mauro -- 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems / Torras, Juan / Zanuy, David / Bertran, Oscar / Alemán, Carlos / Puiggalí, Jordi / Turón, Pau / Revilla-López, Guillem -- 3. The Halogen bond: Nature and Applications / Costa, Paulo J. -- 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates / López, Xavier -- 5. Modeling of Azobenzene-Based Compounds / Marturano, V. / Ambrogi, V. / Bandeira, N.A.G. / Tylkowski, B. / Giamberini, M. / Cerruti, P. -- 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules / Gulaczyk, Iwona -- 7. Computer Analysis of Potentiometric data of complexes formation in the Solution / Jastrzab, Renata / Kaczmarek, Małgorzata T. / Tylkowski, Bartosz / Odani, Akira -- 8. Reactive Extraction at Liquid-Liquid Systems / Wieszczycka, Karolina -- 9. Membrane Processes / Staszak, Katarzyna -- 10. The Problem of fouling in submerged membrane bioreactors -- Model Validation and experimental evidence / Tsibranska, Irene / Vlaev, Serafim / Tylkowski, Bartosz -- 11. Applicability of DFT model in reactive distillation / Staszak, Maciej -- Index. This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter. In English. Online record; title from digital title page (viewed on August 28, 2018). Chemistry, Physical and theoretical. http://id.loc.gov/authorities/subjects/sh85023027 Chemistry, Physical https://id.nlm.nih.gov/mesh/D002627 Chimie physique et théorique. physical chemistry. aat SCIENCE Chemistry Physical & Theoretical. bisacsh Chemistry, Physical and theoretical fast Electronic book. Alemán, Carlos. Ambrogi, Veronica. Bandeira, Nuno A. G., editor. Bertran, Oscar. Cerruti, Pierfrancesco. Costa, Paulo. Fianchini, Mauro. Giamberini, Marta. Gulaczyk, Iwona. Jastrzab, Renata. Kaczmarek, Malgorzata Teresa. López, Xavier. Marturano, Valentina. Odani, Akira. Puiggalí, Jordi. Revilla-Ló. Tylkowski, Bartosz, editor. http://id.loc.gov/authorities/names/n2015049497 has work: Chemical synergies (Text) https://id.oclc.org/worldcat/entity/E39PCFv6Hk38mWR3MJYWRjYvDy https://id.oclc.org/worldcat/ontology/hasWork EPUB 9783110481365 Print version: Chemical synergies. Berlin ; Boston : De Gruyter, [2018] 9783110481358 (OCoLC)1037007481 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=1818384 Volltext |
| spellingShingle | Chemical synergies : from the lab to in silico modelling / Frontmatter -- Preface -- Contents -- List of Contributing Authors -- 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry / 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems / 3. The Halogen bond: Nature and Applications / 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates / 5. Modeling of Azobenzene-Based Compounds / 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules / 7. Computer Analysis of Potentiometric data of complexes formation in the Solution / 8. Reactive Extraction at Liquid-Liquid Systems / 9. Membrane Processes / 10. The Problem of fouling in submerged membrane bioreactors -- Model Validation and experimental evidence / 11. Applicability of DFT model in reactive distillation / Index. Chemistry, Physical and theoretical. http://id.loc.gov/authorities/subjects/sh85023027 Chemistry, Physical https://id.nlm.nih.gov/mesh/D002627 Chimie physique et théorique. physical chemistry. aat SCIENCE Chemistry Physical & Theoretical. bisacsh Chemistry, Physical and theoretical fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85023027 https://id.nlm.nih.gov/mesh/D002627 |
| title | Chemical synergies : from the lab to in silico modelling / |
| title_alt | Frontmatter -- Preface -- Contents -- List of Contributing Authors -- 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry / 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems / 3. The Halogen bond: Nature and Applications / 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates / 5. Modeling of Azobenzene-Based Compounds / 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules / 7. Computer Analysis of Potentiometric data of complexes formation in the Solution / 8. Reactive Extraction at Liquid-Liquid Systems / 9. Membrane Processes / 10. The Problem of fouling in submerged membrane bioreactors -- Model Validation and experimental evidence / 11. Applicability of DFT model in reactive distillation / Index. |
| title_auth | Chemical synergies : from the lab to in silico modelling / |
| title_exact_search | Chemical synergies : from the lab to in silico modelling / |
| title_full | Chemical synergies : from the lab to in silico modelling / Nuno A.G. Bandeira, Bartosz Tylkowski. |
| title_fullStr | Chemical synergies : from the lab to in silico modelling / Nuno A.G. Bandeira, Bartosz Tylkowski. |
| title_full_unstemmed | Chemical synergies : from the lab to in silico modelling / Nuno A.G. Bandeira, Bartosz Tylkowski. |
| title_short | Chemical synergies : |
| title_sort | chemical synergies from the lab to in silico modelling |
| title_sub | from the lab to in silico modelling / |
| topic | Chemistry, Physical and theoretical. http://id.loc.gov/authorities/subjects/sh85023027 Chemistry, Physical https://id.nlm.nih.gov/mesh/D002627 Chimie physique et théorique. physical chemistry. aat SCIENCE Chemistry Physical & Theoretical. bisacsh Chemistry, Physical and theoretical fast |
| topic_facet | Chemistry, Physical and theoretical. Chemistry, Physical Chimie physique et théorique. physical chemistry. SCIENCE Chemistry Physical & Theoretical. Chemistry, Physical and theoretical Electronic book. |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=1818384 |
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