Green Chemistry and Computational Chemistry

Green Chemistry and Computational Chemistry

Shared Lessons in Sustainability

1st Edition - November 17, 2021

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  • Editor: Liliana Mammino
  • Paperback ISBN: 9780128198797
  • eBook ISBN: 9780323851824

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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.

Key Features

  • 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


Chemists, particularly those working in green chemistry and theoretical chemistry across both academia and industry. Chemical engineers, materials scientists, environmental scientists and policy makers interested in sustainability

Table of Contents

  • 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. Modeling 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

Product details

  • No. of pages: 508
  • Language: English
  • Copyright: © Elsevier 2021
  • Published: November 17, 2021
  • Imprint: Elsevier
  • Paperback ISBN: 9780128198797
  • eBook ISBN: 9780323851824

About the Editor

Liliana Mammino

Liliana Mammino is emeritus professor of the University of Venda, South Africa. She joined the university in 1997 and, alongside teaching a range of general and physical chemistry courses, has worked hard to establish and promote the development of computational chemistry research across the region. After graduating from the University of Pisa, Italy, she went on to receive her doctorate from Moscow State University, Russia, before going on to teach chemistry at the National University of Somalia, University of Zambia, and National University of Lesotho. Professor Mammino’s main research areas are computational theoretical chemistry and chemical education, with particular attention to green chemistry education, and she has published over 40 papers across these areas. She is a member of the IUPAC Subcommittee on Green Chemistry, national representative of South Africa in IUPAC Division III and, in 2013, she was one of the recipients of the IUPAC Award for Distinguished Women in Chemistry and Chemical Engineering.

Affiliations and Expertise

Emeritus Professor, University of Venda, South Africa

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