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This contributed volume presents chapters integrating experimental and computational advances in materials research and discusses how the potential release of emerging materials would impact the environment. With increasing populations, there is a growing pressure on...
This contributed volume offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapters deal with the classical and most advanced techniques, theories, protocols, databases, and tools...
This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures.This volume highlights current trends in modern computational chemistry and discusses the development of theoretical...
This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates...
The editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational...
Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical...
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...
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...
"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on...
"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and...
Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases attempts to draw together both theory and application in this field. As such it will be of interest to both experimentalists and theoreticians alike. Divided into two parts, Part 1 is concerned...
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum...
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