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Advanced Calculations for Defects in Materials
This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very ...
Computational Approaches to Energy Materials
The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. Th...
A Commemorative Issue in Honor of Professor Nick Hadjiliadis Metal Complex Interactions with Nucleic Acids and/or DNA
This book is a printed edition of the Special Issue "A Commemorative Issue in Honor of Professor Nick Hadjiliadis: Metal Complex Interactions with Nucleic Acids and/or DNA" that was published in IJMS
One Hundred Years at the Intersection of Chemistry and Physics
This volume, occasioned by the centenary of the Fritz Haber Institute, formerly the Institute for Physical Chemistry and Electrochemistry, covers the institute's scientific and institutional history from its founding until the present. The institute was among the earliest established by the Kaiser Wilhelm Society, and its inauguration was one of the first steps in the development of Berlin-Dahlem into a center for scientific research. Its establishment was made possible by an endowment from Leopold Koppel, granted on the condition that Fritz Haber, well-known for his discovery of a method to synthesize ammonia from its elements, be made its director. The history of the institute has largely ...
The Digital Transformation of Product Formulation
In competitive manufacturing industries, organizations embrace product development as a continuous investment strategy since both market share and profit margin stand to benefit. Formulating new or improved products has traditionally involved lengthy and expensive experimentation in laboratory or pilot plant settings. However, recent advancements in areas from data acquisition to analytics are synergizing to transform workflows and increase the pace of research and innovation. The Digital Transformation of Product Formulation offers practical guidance on how to implement data-driven, accelerated product development through concepts, challenges, and applications. In this book, you will read a...
Fuzzy Systems and Data Mining VI
The interdisciplinary field of fuzzy logic encompass applications in the electrical, industrial, chemical and engineering realms as well as in areas of management and environmental issues, while data mining covers new approaches to big data, massive data, and scalable, parallel and distributed algorithms. This book presents papers from the 6th International Conference on Fuzzy Systems and Data Mining (FSDM 2020). The conference was originally due to be held from 13-16 November 2020 in Xiamen, China, but was changed to an online conference held on the same dates due to ongoing restrictions connected with the COVID-19 pandemic. The annual FSDM conference provides a platform for knowledge excha...
Pythonではじめるマテリアルズインフォマティクス
本書はPythonを使ったマテリアルズインフォマティクスの方法を習得するため、1．scikit-learnの使い方を学ぶ、2．プログラミングによるデータ解析手法を知る、3．帰納法の考え方に慣れる、という三つの目的から構成されています。データ解析学で用いるアルゴリズムは各データを記述する変数の数が等しい（等長説明変数）と仮定しているため、マテリアルズインフォマティクスの世界では苦戦する場面が少なくありません。そこで物質ごとに収集できる変数の数が異なる（非等長説明変数）場合のデータ解析の仕方を...
