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Handbook of Computational Chemistry
The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials ar...
Practical Aspects of Computational Chemistry I
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder s...
High-Performance Computing Infrastructure for South East Europe's Research Communities
This book is a collection of carefully reviewed papers presented during the HP-SEE User Forum, the meeting of the High-Performance Computing Infrastructure for South East Europe’s (HP-SEE) Research Communities, held in October 17-19, 2012, in Belgrade, Serbia. HP-SEE aims at supporting and integrating regional HPC infrastructures; implementing solutions for HPC in the region; and making HPC resources available to research communities in SEE, region, which are working in a number of scientific fields with specific needs for massively parallel execution on powerful computing resources. HP-SEE brings together research communities and HPC operators from 14 different countries and enables them to share HPC facilities, software, tools, data and research results, thus fostering collaboration and strengthening the regional and national human network; the project specifically supports research groups in the areas of computational physics, computational chemistry and the life sciences. The contributions presented in this book are organized in four main sections: computational physics; computational chemistry; the life sciences; and scientific computing and HPC operations.
Transferring Information Literacy Practices
This book focuses on information literacy for the younger generation of learners and library readers. It is divided into four sections: 1. Information Literacy for Life; 2. Searching Strategies, Disciplines and Special Topics; 3. Information Literacy Tools for Evaluating and Utilizing Resources; 4. Assessment of Learning Outcomes. Written by librarians with wide experience in research and services, and a strong academic background in disciplines such as the humanities, social sciences, information technology, and library science, this valuable reference resource combines both theory and practice. In today's ever-changing era of information, it offers students of library and information studies insights into information literacy as well as learning tips they can use for life.
Computational Approaches in Biotechnology and Bioinformatics
Volume 1 of Computational Approaches in Bioengineering—Computational Approaches in Biotechnology and Bioinformatics—explores many significant topics of biomedical engineering and bioinformatics in an easily understandable format. It explores recent developments and applications in bioinformatics, biomechanics, artificial intelligence (AI), signal processing, wearable sensors, biomaterials, cell biology, synthetic biology, biostatistics, prosthetics, big data, and algorithms. From applications of biomaterials in advanced drug delivery systems to the role of big data, AI, and machine learning in disease diagnosis and treatment, the book will help readers understand how these technologies a...
Non-Linear Optical Properties of Matter
This book assembles both theory and application in this field, to interest experimentalists and theoreticians alike. Part 1 is concerned with the theory and computing of non-linear optical (NLO) properties while Part 2 reviews the latest developments in experimentation. This book will be invaluable to researchers and students in academia and industry, particularlrly to anyone involved in materials science, theoretical and computational chemistry, chemical physics, and molecular physics.
Frontiers of Quantum Chemistry
The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
Handbook of Computational Chemistry
This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
