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Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
The field of nonlinear optics emerged three decades ago with the development of the first operating laser and the demonstration of frequency doubling phenomena. These milestone discoveries not only generated much interest in laser science, but also set the stage for future work on nonlinear optics. This book presents an excellent overview of the exciting new advances in nonlinear optical (NLO) materials and their applications in emerging photonics technologies. It is the first reference source available to cover every NLO material published through 1995. All theoretical approaches, measurement techniques, materials, technologies, and applications are covered. With more than 1,800 bibliographic citations, 324 figures, 218 tables, and 812 equations, this book is an invaluable reference source for graduate and undergraduate students, researchers, scientists and engineers working in academia and industries in chemistry, solid-state physics, materials science, optical and polymer engineering, and computational science.
This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.
This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.
The book provides a thorough survey of current research in quantum dots synthesis, properties, and applications. The unique properties of these new nanomaterials offer multifunctional applications in such fields as photovoltaics, light-emitting diodes, field-effect transistors, lasers, photodetectors, solar cells, biomedical diagnostics and quantum computing. Keywords: Quantum Dots (QD), Photovoltaics, Light-emitting Diodes, Field-effect Transistors, Lasers, Photodetectors, Solar Cells, Biomedical Diagnostics, Quantum Computing, QD Synthesis, Carbon QDs, Graphene QDs, QD Sensors, Supercapacitors, Magnetic Quantum Dots, Cellular/Molecular Separation, Chromatographic Separation Column, Photostability, Luminescence of Carbon QDs, QD Materials for Water Treatment, Semiconductor Quantum Dots, QD Drug Delivery, Antibacterial Quantum Dots.
The field of nonlinear optics developed gradually with the invention of lasers. After the discovery of second-harmonic generation in quartz, many other interesting nonlinear optical processes were rapidly discovered. Simultaneously theoretical programmes for the understanding of nonlinear optical phenomena were stimulated in accordance to develop structure-property relationships. In the beginning, research advances were made on inorganic ferroelectric materials followed by semiconductors. In the 1970's, the importance of organic materials was realised because of their nonlinear optical responses, fast optical response, high laser damage thresholds, architectural flexibility, and ease of fabrication. At present materials can be classified into three categories - inorganic ferroelectrics, semiconductors, and organic materials. Advances have also been made in quantum chemistry approaches to investigate nonlinear optical susceptibilities and in the development of novel nonlinear optical devices. Generally, inorganic and organic nonlinear optical materials and their related optical processes are reported in separate meetings. This book collects for the first time papers covering the recent developments and areas of present research in the field of nonlinear optical materials.
Mathematical methods play a significant role in the rapidly growing field of nonlinear optical materials. This volume discusses a number of successful or promising contributions. The overall theme of this volume is twofold: (1) the challenges faced in computing and optimizing nonlinear optical material properties; and (2) the exploitation of these properties in important areas of application. These include the design of optical amplifiers and lasers, as well as novel optical switches. Research topics in this volume include how to exploit the magnetooptic effect, how to work with the nonlinear optical response of materials, how to predict laser-induced breakdown in efficient optical devices, and how to handle electron cloud distortion in femtosecond processes.
This book presents an excellent overview of the exciting new advances in nonlinear optical (NLO) materials and their applications in emerging photonics technologies. It is the first reference source available to cover every NLO material published through 1995! All theoretical approaches, measurement techniques, materials, technologies, and applications are covered. With more than 1,800 bibliographic citations, 324 figures, 218 tables, and 812 equations, this book is an invaluable reference source for graduate and undergraduate students, researchers, scientists and engineers working in academia and industries in chemistry, solid-state physics, materials science, optical and polymer engineering, and computational science.