Density Functional Calculations - Recent Progresses of Theory and Application

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Tác giả: Gang Yang

Ngôn ngữ: eng

ISBN-13: 978-1789231328

ISBN-13: 978-1789231335

ISBN: intechopen.68548

Ký hiệu phân loại: 541.28 Quantum chemistry

Thông tin xuất bản: IntechOpen, 2018

Mô tả vật lý: 1 electronic resource (272 p.)

Bộ sưu tập: Tài liệu truy cập mở

ID: 226742

Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: ""Method Development and Validation,"" ""Spectra and Thermodynamics,"" ""Catalysis and Mechanism,"" ""Material and Molecular Design,"" and ""Multidisciplinary Integration."" I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
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