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This book is a stop-gap contribution to the science and technology of carbon plasmas and carbon vapors. It strives to cover two strongly related fields: the molecular quantum theory of carbon plasmas and carbon nanostructures; and the molecular and atomic spectroscopy of such plasmas and vapors. These two fields of research are strongly intertwined and thus reinforce one another.Even though the use of carbon nanostructures is increasing by the day and their practical uses are emerging, there is no modern review on carbon plasmas, especially from molecular theoretical and spectroscopic viewpoints. The importance of the present book is therefore great from both educational and practical aspects. This review might be the first step towards bringing such textbooks into existence for university education. Similarly, for applied and engineering works in carbon nanostructures, the book provides a theoretical salient point for technologists in the field.
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on ...
GPU Computing Gems Emerald Edition offers practical techniques in parallel computing using graphics processing units (GPUs) to enhance scientific research. The first volume in Morgan Kaufmann's Applications of GPU Computing Series, this book offers the latest insights and research in computer vision, electronic design automation, and emerging data-intensive applications. It also covers life sciences, medical imaging, ray tracing and rendering, scientific simulation, signal and audio processing, statistical modeling, video and image processing. This book is intended to help those who are facing the challenge of programming systems to effectively use GPUs to achieve efficiency and performance ...
This book covers recent advances of the fragment molecular orbital (FMO) method, consisting of 5 parts and a total of 30 chapters written by FMO experts. The FMO method is a promising way to calculate large-scale molecular systems such as proteins in a quantum mechanical framework. The highly efficient parallelism deserves being considered the principal advantage of FMO calculations. Additionally, the FMO method can be employed as an analysis tool by using the inter-fragment (pairwise) interaction energies, among others, and this feature has been utilized well in biophysical and pharmaceutical chemistry. In recent years, the methodological developments of FMO have been remarkable, and both r...
A comprehensive overview of the synthesis of high-quality MXenes In Transition Metal Carbides and Nitrides (MXenes) Handbook: Synthesis, Processing, Properties and Applications, a team of esteemed researchers provides an expert review encompassing the fundamentals of precursor selection, MXene synthesis, characterizations, properties, processing, and applications. You’ll find detailed discussions of the selection of MXene members for specific applications, as along with summaries of the physical and chemical properties of MXenes, including electrical, mechanical, optical, electromechanical, electrochemical, and electromagnetic properties. The authors delve into both successful and unsucces...
Porous Polymer Science and Applications aims to provide recent developments and advances in synthesis, tuning parameters, and applications of porous polymers. This book brings together reviews written by highly accomplished panels of experts working in the area of porous polymers. It encompasses basic studies and addresses topics of novel issues concerning the applications of porous polymers. Chapter topics span basic studies, novel issues, and applications addressing all aspects in a one-stop reference on porous polymers. Applications discussed include catalysis, gas storage, energy and environmental sectors making this an invaluable guide for students, professors, scientists and R&D indust...
Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries.
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 subjec...