Green Chemistry and Computational Chemistry

Shared Lessons in Sustainability

Liliana L. Mammino

• Publisher: Elsevier
• Year: 2021
• Print ISBN: 9780128198797
• eBook ISBN: 9780323851824
• Topic: Ciencias físicas
• Subtopic: Química física y teórica

Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. - Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry - Supports readers in easily selecting the most appropriate path through the book for their own needs - Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches

Table of contents

• Title of Book
• Cover image
• Title page
• Table of Contents
• Copyright
• Dedication
• Contributors
• Authors’ biographies
• Editor's biography
• Preface
• 1 Computational chemistry: Studying the properties and behaviours of molecules
• 2 Green chemistry: Chemistry working for sustainability
• 3 State-of-the-art of computational green chemistry in leading universities in Russia
• 4 Design of dyes for energy transformation: From the interaction with biological systems to application in solar cells
• 5 Computational studies of ruthenium and iridium complexes for energy sciences and progress on greener alternatives
• 6 Downscaling an open quantum system: An atomistic approach applied to photovoltaics
• 7 Calculation of potential energy surfaces with quantum Monte Carlo as a useful tool for the design of green chemical syntheses: The HOCO radical test case
• 8 Green chemistry approaches to the synthesis of pyrazoline steroid derivatives and their theoretical DFT characterization
• 9 Computational design of cutin derivative bio-materials from fatty acids
• 10 Reducing undesirable products: Computational chemistry guiding the experiments
• 11 Multiscale strategies for describing environment effects: From solvents to biomatrices
• 12 Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents
• 13 Computational chemistry and the study and design of catalysts
• 14 Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modelling
• 15 Modelling the physical properties of environmentally friendly optical magnetic switches: DFT and TD-DFT
• 16 Frontiers in green radiochemistry: New optimized quantum approach to laser separation of isotopes and transmutation of radioactive waste
• 17 Clay minerals as filters of drug compounds for green chemistry applications
• 18 Therapeutically valuable bioactive extracts from Mediterranean plants: Green technologies and molecular modelling for a viable endeavour
• Index