Chemical synergies from the lab to in silico modelling / edited by Nuno A.G. Bandeira and Bartosz Tylkowski.

Format Electronic
Publication InfoBerlin ; Boston : De Gruyter,
Descriptionxiv, 310 p. : ill. (chiefly col.) ; 25 cm.
Supplemental ContentFull text available from Ebook Central - Academic Complete
Subjects
Chemistry, Physical and theoretical.
Chemische Analyse.
Qualitative Analyse.
Quantitative Analyse.
Theoretische Chemie.

Other author/creatorAlemán, Carlos.
Other author/creatorAmbrogi, Veronica.
Other author/creatorBandeira, Nuno A.G.
Other author/creatorBertran, Oscar.
Other author/creatorCerruti, Pierfrancesco.
Other author/creatorCosta, Paulo.
Other author/creatorFianchini, Mauro.
Other author/creatorGiamberini, Marta.
Other author/creatorGulaczyk, Iwona.
Other author/creatorJastrzab, Renata.
Other author/creatorKaczmarek, Malgorzata Teresa.
Other author/creatorLópez, Xavier.
Other author/creatorMarturano, Valentina.
Other author/creatorOdani, Akira.
Other author/creatorPuiggalí, Jordi.
Other author/creatorRevilla-Ló.
Other author/creatorTylkowski, Bartosz.
Contents 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.
Abstract 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.-- Source other than the Library of Congress.
Bibliography noteIncludes bibliographical references and index.
Access restrictionAvailable only to authorized users.
Technical detailsMode of access: World Wide Web
Issued in other form9783110481365
Issued in other form9783110482072
Genre/formElectronic books.
LCCN 2018936216
ISBN9783110481358 (hd.bd.)
ISBN3110481359 (hd.bd.)
Standard identifier# 9783110481358

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