Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore molecular interactions when modeling and manipulating graphene's properties for varied applications. Sections compare results and experimental evidence, cover the experimental techniques employed in the functionalization of graphene and associated challenges, and delve into the properties of functionalized graphene. Under the guidance of its expert editor, this book shares insights from a global team of specialists, making it an authoritative, practical guide for all those studying, developing or applying graphene across a whole range of fields.

This volume provides a comprehensive introduction to the theory of electronic motion in molecular processes - an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. Emphasis is placed on describing and interpreting transitions between electronic states in molecules as they occur typically in cases of reactive scattering between molecules, photoexcitation or nonadiabatic coupling between electronic and nuclear degrees of freedom.Electron Dynamics in Molecular Interactions aims at a synoptic presentation of some very recent theoretical efforts to solve the electronic problem in quantum molecular dynamics, contrasting them with more traditional schemes. The presented models are derived from their roots in basic quantum theory, their interrelations are discussed, and their characteristic applications to concrete chemical systems are outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field.Further, this monograph responds to a need for a systematic comparative treatise on nonadiabatic theories of quantum molecular dynamics, which are of considerably higher complexity than the more traditional adiabatic approaches and are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics.

Magnetism in carbon nanostructures is a rapidly expanding field of current materials science. Its progress is driven by the wide range of applications for magnetic carbon nanosystems, including transmission elements in spintronics, building blocks of cutting-edge nanobiotechnology, and qubits in quantum computing. These systems also provide novel paradigms for basic phenomena of quantum physics, and are thus of great interest for fundamental research. This comprehensive survey emphasizes both the fundamental nature of the field, and its groundbreaking nanotechnological applications, providing a one-stop reference for both the principles and the practice of this emerging area. With equal relevance to physics, chemistry, engineering and materials science, senior undergraduate and graduate students in any of these subjects, as well as all those interested in novel nanomaterials, will gain an in-depth understanding of the field from this concise and self-contained volume.