Chemical synergies : from the lab to in silico modelling / Nuno A.G. Bandeira, Bartosz Tylkowski.

Contributor(s): Material type: Text

text

Media type:

computer

Carrier type:

online resource

ISBN:

9783110482065
3110482061
9783110481365
3110481367
9783110482072
311048207X
3110481359
9783110481358

Subject(s):

Genre/Form:

Electronic books.

Additional physical formats: No title; Print version:: Chemical synergies.DDC classification:

545 23

LOC classification:

QD101 .C446 2018eb

Online resources:

Click here to access online

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.

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Item type	Home library	Collection	Call number	Materials specified	Status	Date due	Barcode
Electronic-Books	OPJGU Sonepat- Campus	E-Books EBSCO			Available

Includes bibliographical references.

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.