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Title Chemical synergies : from the lab to in silico modelling / Nuno A.G. Bandeira, Bartosz Tylkowski
Published Berlin ; Boston : De Gruyter, [2018]
©2018
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Description 1 online resource (324 pages) : illustrations (some color)
Contents 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
Summary 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
Bibliography Includes bibliographical references
Notes In English
Online record; title from digital title page (viewed on August 28, 2018)
Subject Chemistry, Physical and theoretical
Chemistry, Physical and theoretical.
SCIENCE -- Chemistry -- Physical & Theoretical.
Form Electronic book
Author 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
ISBN 3110481359
3110481367
3110482061 (electronic bk.)
9783110481358
9783110481365
9783110482065 (electronic bk.)
(hardcover)
(hardcover)
(print + online)