Green Chemistry and Computational Chemistry
Shared Lessons in Sustainability
- 1st Edition - November 17, 2021
- Editor: Liliana L. Mammino
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 8 1 9 8 7 9 - 7
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 8 5 1 8 2 - 4
Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for… Read more
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Request a sales quoteGreen 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.
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
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
- Cover image
- Title page
- Table of Contents
- Copyright
- Dedication
- Contributors
- Authors’ biographies
- Chapter: State-of-the-art of computational green chemistry in leading universities in Russia
- Chapter: Design of dyes for energy transformation: From the interaction with biological systems to application in solar cells
- Chapter: Modelling the physical properties of environmentally friendly optical magnetic switches: DFT and TD-DFT
- Chapter: Downscaling an open quantum system: An atomistic approach applied to photovoltaics
- Chapter: 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
- Chapter: Green chemistry approaches to the synthesis of pyrazoline steroid derivatives and their theoretical DFT characterization
- Chapter: Computational design of cutin derivative bio-materials from fatty acids
- Chapter: Reducing undesirable products: Computational chemistry guiding the experiments
- Chapter: Multiscale strategies for describing environment effects: From solvents to biomatrices
- Chapter: Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents
- Chapter: Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modeling
- Chapter: Clay minerals as filters of drug compounds for green chemistry applications
- Chapter: Therapeutically valuable bioactive extracts from Mediterranean plants: Green technologies and molecular modelling for a viable endeavour
- Editor's biography
- Preface
- 1: Computational chemistry: Studying the properties and behaviours of molecules
- Abstract
- 1: Chemistry—The science of substances
- 2: Properties of particles and properties of substances: A crucial question for more than 2000 years
- 3: The description of molecules
- 4: The computational study of molecules
- 5: Approaching the study of molecules
- 6: Modelling nature of computational results
- 7: Interfaces between computational work and experimental work
- 8: Conclusions
- References
- 2: Green chemistry: Chemistry working for sustainability
- Abstract
- 1: Introduction: The birth of green chemistry
- 2: Green chemistry and the ‘entire life’ of substances
- 3: The benign-by-design concept
- 4: Discussion and conclusions
- References
- 3: State-of-the-art of computational green chemistry in leading universities in Russia
- Abstract
- 1: Introduction
- 2: Catalysis and computational chemistry
- 3: Extraction of radioactive cations from liquid wastes
- 4: Formation of nanoaggregates of white phosphorus in non-aqueous solutions
- 5: Theoretical estimates of the thermodynamic properties of explosive compounds
- 6: Conclusions
- References
- 4: Design of dyes for energy transformation: From the interaction with biological systems to application in solar cells
- Abstract
- Acknowledgements
- 1: Introduction
- 2: Computational strategies for designing dyes
- 3: Energy conversion devices
- 4: Concluding remarks and perspectives
- References
- 5: Computational studies of ruthenium and iridium complexes for energy sciences and progress on greener alternatives
- Abstract
- 1: Introduction
- 2: Photochemistry and photodevices
- 3: Heavy-metal complex photoprocesses
- 4: Greener alternatives
- 5: Conclusion
- Acknowledgments
- Author contributions
- References
- 6: Downscaling an open quantum system: An atomistic approach applied to photovoltaics
- Abstract
- 1: Photovoltaics and sustainability
- 2: Downscaling photovoltaics
- 3: The influence of the environment
- 4: Atomistic representation of a material
- 5: PV site-based model
- 6: Photocurrent generation
- 7: Concluding remarks
- References
- 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
- Abstract
- Acknowledgments
- 1: Introduction
- 2: Study of the selected test example
- 3: Conclusions
- References
- 8: Green chemistry approaches to the synthesis of pyrazoline steroid derivatives and their theoretical DFT characterization
- Abstract
- Acknowledgments
- 1: Introduction
- 2: Results
- 3: Conclusions
- References
- 9: Computational design of cutin derivative bio-materials from fatty acids
- Abstract
- Acknowledgements
- 1: Introduction
- 2: Computational atomistic modelling
- 3: Experimental surface characterization
- 4: Molecular assembling from pure monomers
- 5: Structural processes of binary mixtures
- 6: Final remarks
- 7: Conclusions
- References
- 10: Reducing undesirable products: Computational chemistry guiding the experiments
- Abstract
- Acknowledgements
- 1: Introduction
- 2: Using computational chemistry to reduce undesired products in experiments
- 3: Conclusions
- References
- 11: Multiscale strategies for describing environment effects: From solvents to biomatrices
- Abstract
- 1: Introduction
- 2: Theoretical and numerical aspects of hybrid methods
- 3: Multiscale approaches and green chemistry
- 4: Conclusions
- References
- 12: Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents
- Abstract
- Acknowledgements
- 1: Introduction
- 2: NADES: From discovery to current days
- 3: Theoretical studies applied to (NA)DES: How computational simulations can be useful to elucidate their potentialities
- 4: Conclusions
- References
- 13: Computational chemistry and the study and design of catalysts
- Abstract
- 1: Introduction
- 2: Simulation methods
- 3: Catalysis: A key tool in green chemistry
- 4: Photo-responsive systems
- 5: Considering the solvent
- 6: Free energy techniques
- 7: Theoretical NMR calculations
- 8: Energy storage
- 9: CO2 capture, conversion, and utilization
- 10: Nanohazard simulations
- 11: Machine learning in computational chemistry
- 12: Quantum computing for materials simulation
- 13: But… are in silico experiments actually that green?
- 14: Concluding remarks
- References
- 14: Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modelling
- Abstract
- Acknowledgments
- 1: Introduction
- 2: Novel combined electrodynamic and quantum-mechanical approaches to catalysis modelling for green chemistry
- 3: Novel combined electrodynamic and quantum-mechanical approaches to catalysis modelling when an external electromagnetic field is present
- 4: Conclusions
- References
- 15: Modelling the physical properties of environmentally friendly optical magnetic switches: DFT and TD-DFT
- Abstract
- Acknowledgements
- 1: Introduction
- 2: Methodology: Three Pauling points
- 3: Application of DFT to the study of the structure and energetics of transition-metal complexes in their high- and low-spin states
- 4: Excited states from TD-DFT
- 5: Inclusion of environmental effects
- 6: The future
- References
- 16: Frontiers in green radiochemistry: New optimized quantum approach to laser separation of isotopes and transmutation of radioactive waste
- Abstract
- Acknowledgments
- 1: Introduction. Separation of radioactive elements and waste processing as a challenge of green radiochemistry
- 2: Composition and classification of radioactive waste
- 3: Transmutation of radioactive waste and laser photochemical isotope separation
- 4: A laser photochemical isotope separation scheme: Optimal realization and illustrative computational modelling results
- 5: Conclusions
- References
- 17: Clay minerals as filters of drug compounds for green chemistry applications
- Abstract
- 1: Introduction
- 2: Clay minerals
- 3: Application of clay minerals to health and environment
- 4: Atomistic calculations of adsorption of organics on clay mineral surfaces
- 5: Perspectives and conclusions
- Acknowledgments
- References
- 18: Therapeutically valuable bioactive extracts from Mediterranean plants: Green technologies and molecular modelling for a viable endeavour
- Abstract
- 1: Introduction
- 2: Main bioactive compounds in Mediterranean plants
- 3: Green extraction of Mediterranean plants
- 4: Conclusions
- References
- Index
- No. of pages: 508
- Language: English
- Edition: 1
- Published: November 17, 2021
- Imprint: Elsevier
- Paperback ISBN: 9780128198797
- eBook ISBN: 9780323851824
LM
Liliana L. 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 AfricaRead Green Chemistry and Computational Chemistry on ScienceDirect