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Computational Studies : From Molecules to Materials - Ambrish Kumar Srivastava

Computational Studies

From Molecules to Materials

By: Ambrish Kumar Srivastava

eText | 6 August 2024 | Edition Number 1

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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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You Can Find This eBook In

Non-FictionScienceChemistryPhysical ChemistryEngineering & TechnologyMechanical Engineering & MaterialsMaterials ScienceEnvironmental ScienceBiology, Life SciencesLife Sciences in GeneralPhysicsMaterials & States of Matter
Condensed Matter Physics including Liquid State & Solid State PhysicsMathematicsApplied PhysicsBiophysics

Other Editions and Formats

Paperback

Published: 21st May 2026

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