Bandeira N.A.G., Tylkowski B. (Eds.) Chemical Synergies: From the Lab to In Silico Modelling

Berlin/Boston: Walter de Gruyter GmbH, 2018. — 325 p. — ISBN: 978-3-11-048135-8.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.Synthesis meets theory: Past, present and future of rational chemistry
Close contacts at the interface: Experimental-computational synergies for solving complexity problems
The halogen bond: Nature and applications
Effect of protonation, composition and isomerism on the redox properties and electron (de)localization of classical polyoxometalates
Modeling of Azobenzene-Based Compounds
Gas-phase high-resolution molecular spectroscopy for LAV molecules
Computer analysis of potentiometric data of complexes formation in the solution
Reactive extraction at liquid-liquid systems
Membrane processes
The problem of fouling in submerged membrane bioreactors – Model validation and experimental evidence
Applicability of DFT model in reactive distillation