Graphene-like materials have attracted considerable interest in the fields of condensed-matter physics, chemistry, and materials science due to their interesting properties as well as the promise of a broad range of applications in energy storage, electronic, optoelectronic, and photonic devices.The contents present the diverse phenomena under development in the grand quasiparticle framework through the first-principles calculations. The critical mechanisms, the orbital hybridizations and spin configurations of graphene-like materials through the chemical adsorptions, intercalations, substitutions, decorations, and heterojunctions, are taken into account. Specifically, the hydrogen-, oxygen-, transition-metal- and rare-earth-dependent compounds are thoroughly explored for the unusual spin distributions. The developed theoretical framework yields concise physical, chemical, and material pictures. The delicate evaluations are thoroughly conducted on the optimal lattices, the atom- and spin-dominated energy bands, the orbital-dependent sub-envelope functions, the spatial charge distributions, the atom- orbital- and spin-projected density of states, the spin densities, the magnetic moments, and the rich optical excitations. All consistent quantities are successfully identified by the multi-orbital hybridizations in various chemical bonds and guest- and host-induced spin configurations.The scope of the book is sufficiently broad and deep in terms of the geometric, electronic, magnetic, and optical properties of 3D, 2D, 1D, and 0D graphene-like materials with different kinds of chemical modifications. How to evaluate and analyze the first-principles results is discussed in detail. The development of the theoretical framework, which can present the diversified physical, chemical, and material phenomena, is obviously illustrated for each unusual condensed-matter system. To achieve concise physical and chemical pictures, the direct and close combinations of the numerical simulations and the phenomenological models are made frequently available via thorough discussions. It provides an obvious strategy for the theoretical framework, very useful for science and engineering communities.

All set to become the standard reference on the topic, this book covers the most important procedures for chemical functionalization, making it an indispensable resource for all chemists, physicists, materials scientists and engineers entering or already working in the field. Expert authors share their knowledge on a wide range of different functional groups, including organic functional groups, hydrogen, halogen, nanoparticles and polymers.

This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

This book documents Professor Jacques Simonet's contribution to building new electrode materials and their related catalytic reactions. Research includes synthesis of new alloys of palladium, discovery of new composite electrodes (including gold- and silver-graphene) and the creation of new materials through judicious cathodic or anodic doping. Additionally, studies demonstrate the malleability and reactivity of previously unused precious and semi-precious metals for the creation of 2D and 3D catalytic materials. Studies key to innovative research show how transition metals may reversibly cathodically insert small size electro-active molecules such as CO2 and O2, and be applied to methods of depollution brought by carbon and nitrogen oxides.Written for practical use, Simonet has provided both theory and tools needed for those aiming to recreate and develop his experiments in electrochemical catalysis and surface modifications. This full publication of research gives graduate and post-graduate students of chemistry, electrochemistry and catalysis an in-depth insight into key historical and modern developments in the field.

2D Materials: Chemistry and Applications offers a concise exploration of the revolutionary 2D materials synthesis, their properties, and diverse applications. It presents information about graphene and other 2D materials like germanene and stanene, emphasizing their synthesis, functionalization, and technological use. The book chapters in part 1 cover the foundational aspects of graphene' structure and production techniques, highlighting their potential in areas like energy storage, drug delivery, and nanoelectronics. The book also explains the versatile applications of graphene-based nanocomposites, highlighting their multifunctional capabilities. Chapters also demonstrate the impact of functionalization on applications like biomedical imaging, microbial control, and environmental sustainability. The challenges and solutions concerning the toxicity of graphene-related materials are also highlighted. This book is a foundational resource for researchers, academics, and industry professionals in materials science, nanotechnology, chemistry, and environmental engineering on 2D materials.

Two-dimensional materials have had widespread applications in nanoelectronics, catalysis, gas capture, water purification, energy storage and conversion. Initially based around graphene, research has since moved on to looking at alternatives, including transitions metal dichalcogenides, layered topological insulators, metallic mono-chalcogenides, borocarbonitrides and phosphorene.This book provides a review of research in the field of these materials, including investigation into their defects, analysis on hybrid structures focusing on their properties and synthesis, and characterization and applications of 2D materials beyond graphene. It is designed to be a single-point reference for students, teachers and researchers of chemistry and its related subjects, particularly in the field of nanomaterials.