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Computational Studies: From Molecules to Materials
Hardcover
Series: Emerging Materials and Technologies
Technology & EngineeringBiologyChemistry
ISBN13: 9781032528540
Publisher: CRC Press
Published: Aug 6 2024
Pages: 272
Weight: 1.60
Height: 0.69 Width: 7.00 Depth: 10.00
Language: English
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase.
Features:
- Includes first principle methods, density functional theory, as well as molecular dynamics simulations.
- Explores quantum chemical studies on several molecules.
- Gives readers an overview of the power of computation.
- Discusses superatomic clusters, superalkalis, and superhalogens.
- Covers themes from molecules, clusters, materials, as well as biophysical systems.
This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
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