Chemical Synergies ：From the Lab to In Silico Modelling

Publication subTitle ：From the Lab to In Silico Modelling

Author： Bandeira Nuno A.G.;Tylkowski Bartosz;Alemán Carlos  

Publisher： De Gruyter‎

Publication year： 2018

E-ISBN: 9783110482065

P-ISBN(Paperback): 9783110481358

Subject： O64 (physical chemistry) and theoretical chemistry, chemical physics

Keyword： 化学,服装工业、制鞋工业,纺织工业、染整工业,工程材料学

Language： ENG

Access to resources Favorite

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Description

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.

Chapter

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

The users who browse this book also browse


No browse record.