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"Density Functional Calculations: Recent Progresses of Theory and Application" ed. by Gang Yang

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"Density Functional Calculations: Recent Progresses of Theory and Application" ed. by Gang Yang

"Density Functional Calculations: Recent Progresses of Theory and Application" ed. by Gang Yang
ITExLi | 2018 | ISBN: 1789231337 9781789231335 1789231329 9781789231328 | 253 pages | PDF | 16 MB

This volume is dedicated to Density functional theory (DFT) . 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.

Contents
1 The DFT+U: Approaches, Accuracy, and Applications
2 Constricted Variational Density Functional Theory Approach to the Description of Excited States
3 Assessment of the Validity of Some Minnesota Density Functionals for the Prediction of the Chemical Reactivity of the SYBR Green I and Ethidium Bromide Nucleic Acid Stains
4 Spectroscopy. Substituent Effects, and Reaction Mechanisms
5 Spectral Calculations with DFT
6 DFT Calculations and Statistical Mechanics Applied to Isomerization of Pseudosaccharins
7 Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p-Nitrophenol Reduction: A DFT
8 Mechanistic Study on the Formation of Compounds from Thioureas
9 Carbon Nanotubes: Molecular and Electronic Properties of Regular and Defective Structures
10 Elastic Constants and Homogenized Moduli of Monoclinic Structures Based on Density Functional Theory
11 Application of Density Functional Theory in Soil Science

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