Download or read book The Design and Application of Polarized Atomic Orbitals for Electronic Structure Calculations written by Michael Scott Lee and published by . This book was released on 2000 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2001 with total page 850 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
Download or read book High Performance Computing written by Carlos Jaime Barrios Hernández and published by Springer. This book was released on 2017-04-28 with total page 418 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the proceedings of the Third Latin American Conference on High Performance Computing, CARLA 2016, held in Mexico City, Mexico, in August/September 2016. The 30 papers presented in this volume were carefully reviewed and selected from 70 submissions. They are organized in topical sections named: HPC Infrastructure and Applications; Parallel Algorithms and Applications; HPC Applications and Simulations.
Download or read book American Doctoral Dissertations written by and published by . This book was released on 2000 with total page 816 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Journal of Research of the National Bureau of Standards written by United States. National Bureau of Standards and published by . This book was released on 1988 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Fundamentals and Sensing Applications of 2D Materials written by Chandra Sekhar Rout and published by Woodhead Publishing. This book was released on 2019-06-15 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals and Sensing Applications of 2D Materials provides a comprehensive understanding of a wide range of 2D materials. Examples of fundamental topics include: defect and vacancy engineering, doping and advantages of 2D materials for sensing, 2D materials and composites for sensing, and 2D materials in biosystems. A wide range of applications are addressed, such as gas sensors based on 2D materials, electrochemical glucose sensors, biosensors (enzymatic and non-enzymatic), and printed, stretchable, wearable and flexible biosensors. Due to their sub-nanometer thickness, 2D materials have a high packing density, thus making them suitable for the fabrication of thin film based sensor devices. Benefiting from their unique physical and chemical properties (e.g. strong mechanical strength, high surface area, unparalleled thermal conductivity, remarkable biocompatibility and ease of functionalization), 2D layered nanomaterials have shown great potential in designing high performance sensor devices. - Provides a comprehensive overview of 2D materials systems that are relevant to sensing, including transition metal dichalcogenides, metal oxides, graphene and other 2D materials system - Includes information on potential applications, such as flexible sensors, biosensors, optical sensors, electrochemical sensors, and more - Discusses graphene in terms of the lessons learned from this material for sensing applications and how these lessons can be applied to other 2D materials
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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Download or read book Bibliography of Mass Spectroscopy Literature for 1970 written by and published by . This book was released on 1972 with total page 900 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Download or read book Molecular Electronic Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Download or read book Ion Exchange and Solvent Extraction written by Bruce A Moyer and published by CRC Press. This book was released on 2019-06-18 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume will capture transformational changes in both the chemistry and engineering side of solvent extraction, creating new directions and deepening our understanding of the structure and dynamics of liquid-liquid systems from the molecular- to nano- to meso- to bulk-scale. Reviews will cover advances in microfluidics, new tools for understanding the structure and dynamics of the liquid-liquid interface, ionic liquids in liquid-liquid extraction, molecular dynamics to visualize interactions in the solvent phase, liquid-liquid electrochemistry to interrogate the energetics of interfacial transport and complexation, design of new extractants, and the streamlining of process applications.
Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2015-11-29 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings
Download or read book Computational Aspects of Electric Polarizability Calculations written by George Maroulis and published by IOS Press. This book was released on 2006 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.
Download or read book Handbook of Laser Technology and Applications Laser design and laser systems written by Colin E. Webb and published by CRC Press. This book was released on 2004 with total page 1282 pages. Available in PDF, EPUB and Kindle. Book excerpt:
