This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

Advanced Nanomaterials for Catalysis and Energy: Synthesis, Characterization and Applications outlines new approaches to the synthesis of nanomaterials (synthesis in flow conditions, laser electrodispersion of single metals or alloys on carbon or oxide supports, mechanochemistry, sol-gel routes, etc.) to provide systems with a narrow particle size distribution, controlled metal-support interaction and nanocomposites with uniform spatial distribution of domains of different phases, even in dense sintered materials. Methods for characterization of real structure and surface properties of nanomaterials are discussed, including synchrotron radiation diffraction and X-ray photoelectron spectroscopy studies, neutronography, transmission/scanning electron microscopy with elemental analysis, and more. The book covers the effect of nanosystems' composition, bulk and surface properties, metal-support interaction, particle size and morphology, deposition density, etc. on their functional properties (transport features, catalytic activity and reaction mechanism). Finally, it includes examples of various developed nanostructured solid electrolytes and mixed ionic-electronic conductors as materials in solid oxide fuel cells and asymmetric supported membranes for oxygen and hydrogen separation. - Outlines synthetic and characterization methods for nanocatalysts - Relates nanocatalysts' properties to their specific applications - Proposes optimization methods aiming at specific applications

This book is devoted to advanced materials and perspective sensors, which is one of the most important problems in nanotechnology and security. This book is useful for researchers, scientist and graduate students in the fields of solid state physics, nanotechnology and security.

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

Water is the most vital substance in every aspect of life, and its contamination because of the activity of mankind poses a big global challenge. Addressing this issue for drinking purposes and environmental protection is the current big issue. Many research groups worldwide have been working on effective treatment technologies based on nanomaterials during the last two decades. Water and wastewater treatment by nanomaterial-based technologies has become an aid in finding possible solutions for contaminated wastewater released from various water sources. Nanoscale materials can be seen to take on unique and unpredictable properties that make them more robust, flexible, lighter, and faster, and the particular material used for the development of devices and systems. Features: • This book presents the use of different advanced nanomaterials to treat water and wastewater. • The uses of carbon-based nanomaterials, metal-organic frameworks (MOFs), and biopolymer-supported nanomaterials for water treatment are explored, focusing on new- generation materials. • Water purification methods such as the disinfection of water using green synthesized nanomaterials, adsorption through nanomaterial-based adsorbents, and nanofiltration techniques are discussed. We emphasize efficient water treatment methods and the use of new emerging nanomaterials in the toxicological study of nanomaterials. Nanomaterials provide high-performance and cost-effective treatment for water treatment. Various nanomaterials and electrochemical methods are used to stop, remove, or neutralize water harmful organic and inorganic contaminants in water through adsorption, filtration, and disinfection.

This book covers various facets of nanomaterials and their applications including low-dimensional materials along with discussions on in vitro cell imaging, bioanalyses, UV laser applications of scheelite-type nanomaterials, and nanosized cyanobridged metal-organic frameworks, including high spin transition metal ions. It explains transition metal dichalcogenides and magnetic tunnel junction devices as an alternative to complementary metal-oxide semiconductors. One of the main aims of this book is to grow interest in the atomistic simulation process and characterization of these nanoscale devices. Details the recent advances in the application of nanomaterials for nanoelectronics devices, sensors, and memories Describes the first-principles approach to ultrasensitive electrically doped biosensors Discusses the application of nanomaterials in spintronic devices, specifically magnetic tunnel junction devices with new architectures Covers nanomaterials in water purification and conducting polymer nanocomposites in electrochemical supercapacitors Presents the theoretical background of next-generation MRI contrast agents with nanosized cyanobridged metal-organic frameworks including high spin transition metal ions This book is aimed at researchers and graduate students of materials engineering and nanoelectronics.

Nanoscale science and technology have occupied centre stage globally in modern scientific research and discourses in the early twenty first century. The enabling nature of the technology makes it important in modern electronics, computing, materials, healthcare, energy and the environment. This volume contains selected articles presented (as Invited/Oral/Poster presentations) at the 2nd international conference on advanced materials and nanotechnology (ICANN-2011) held recently at the Indian Institute of Technology Guwahati, during Dec 8-10, 2011. The list of topics covered in this proceedings include: Synthesis and self assembly of nanomaterials Nanoscale characterisation Nanophotonics & Nanoelectronics Nanobiotechnology Nanocomposites F Nanomagnetism Nanomaterials for Energy Computational Nanotechnology Commercialization of Nanotechnology The conference was represented by around 400 participants from several countries including delegates invited from USA, Germany, Japan, UK, Taiwan, Italy, Singapore, India etc.