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Women in Chemistry 2022
We are delighted to present the 2022 Women in Chemistry article collection. Following the celebration of International Women’s Day 2022, the UNESCO International Day of Women and Girls in Science, Frontiers in Chemistry is proud to offer this platform to promote the work of women scientists, across all branches of Chemistry. At present, less than 30% of researchers worldwide are women. Long-standing biases and gender stereotypes are discouraging girls and women away from science-related fields, and STEM research in particular. Chemistry is no exception to this. Science and gender equality are, however, essential to ensure sustainable development as highlighted by UNESCO. In order to change traditional mindsets, gender equality must be promoted, stereotypes defeated, and girls and women should be encouraged to pursue STEM careers.
Understanding and Manipulating the Reactivity of Nitroxides and Other Stable Free Radicals
In this thesis, computational quantum chemistry has been used to investigate the factors influencing the reactivity of nitroxides and other stable free radicals, and their relevance to the important biochemical processes and useful practical applications. At all stages, accuracy and appropriateness of the chosen theoretical procedures was validated via benchmarking against higher levels of theory and/or experimentally measured values. Results of the theoretical modelling were analysed in the context of available literature data and, where relevant, in the context of numerical kinetic models, and the following key discoveries were made. A new type of electrostatic effect on radical stability,...
Nitroxides
Nitroxide (aminoxyl) radicals became the start point for one of the most interesting and rapidly developing areas of modern chemical physics with valuable applications to biophysics, molecular biology, polymer sciences and medicine. This book, consisting of 15 chapters gathered in 3 sections, written by authors actively involved in the area of spin label/probe technique. The authors describe in detail some novel trends and analyze new approaches of practical applications of nitroxide radicals. The book, recommended by the Governing Council of N. Semenov International Center of Chemical Physics, Moscow, will be of help to many scientists: chemists, physical chemists, biophysicists, biologists, physicians and other experts in a variety of disciplines, in which spin labels and probes are used, as well as to students and PhD students. It may be also suitable for teaching, and may help to promote the progress in natural sciences.
Surface Engineering of Graphene and Graphene Quantum Dots for Industrial and Medical Applications
This book explores the synthesis, characterization, and applications of graphene and its derivatives. It covers advancements in improving graphene quality, surface engineering methods, and increasing material functionality. The topics covered include functionalized graphene, graphene quantum dots, novel device fabrication approaches, and diverse applications. The book also investigates the fundamental principles of characterizing graphene and its derivatives, along with electronic structures, theoretical investigations, and computational analyses relevant to their applications, synthesis, and properties. The chapters are organized to cover these topics, starting with a general overview of surface chemistry and its concepts for surface engineering of graphene, the fundamental properties of graphene and its derivatives, their synthesis, and applications in numerous fields, and concludes with a future perspective. Significantly, for the first time, both industrial and medical applications are gathered in one book, enabling us to discuss the confrontation of medical and industrial applications of graphene and graphene quantum dots.
A Chemist's Guide to Valence Bond Theory
This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.
Quantum Chemistry in the Age of Machine Learning
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides ...
Nonbenzenoid Aromatics
Nonbenzenoid Aromatics, Volume II, provides an overview of the state of knowledge in the field of non-benzenoid aromatic compounds. The theme that threads its way through the six chapters is that of ""aromaticity,"" with each author making an effort to evaluate this concept in light of his own work. It is with this in mind that this treatise was initiated with an historical account tracing the development of the idea up to the discovery of the electron. The book begins with discussions of the estimation of the thermochemical and kinetic stability of a system which has not yet been synthesized and the calculation of electronic spectra. This is followed by separate chapters on the electron spin resonance (ESR) spectra of radical ions of nonbenzenoid aromatics; the theoretical and empirical bases of exaltation; and treatment of cyclic (4n + 2) p-electron systems with six or more p-electrons and bearing one or more formal charges. Subsequent chapters deal with the chemical binding and delocalization in phosphonitrilic derivatives, and cyclobutadiene-metal complexes.
Carbon Allotropes: Metal-Complex Chemistry, Properties and Applications
This book provides a detailed description of metal-complex functionalized carbon allotrope forms, including classic (such as graphite), rare (such as M- or T-carbon), and nanoforms (such as carbon nanotubes, nanodiamonds, etc.). Filling a void in the nanotechnology literature, the book presents chapters generalizing the synthesis, structure, properties, and applications of all known carbon allotropes. Metal-complex composites of carbons are described, along with several examples of their preparation and characterization, soluble metal-complex carbon composites, cost-benefit data, metal complexes as precursors of carbon allotropes, and applications. A lab manual on the synthesis and characterization of carbon allotropes and their metal-complex composites is included. Provides a complete description of all carbon allotropes, both classic and rare, as well as carbon nanostructures and their metal-complex composites; Contains a laboratory manual of experiments on the synthesis and characterization of metal-complex carbon composites; Discusses applications in diverse fields, such as catalysis on supporting materials, water treatment, sensors, drug delivery, and devices.
Handbook of Bond Dissociation Energies in Organic Compounds
So many compounds, so many experiments reported by so many researchers using so many methods Finding reliable data on bond dissociation energies (BDEs) can be like looking for a needle in a haystack. But these data are crucial to work in chemical kinetics, free radical chemistry, organic thermochemistry, and physical organic chemistry-so where does
