Industrial Applications of Molecular Simulations
eBook - ePub

Industrial Applications of Molecular Simulations

  1. English
  2. ePUB (mobile friendly)
  3. Available on iOS & Android
eBook - ePub

Industrial Applications of Molecular Simulations

About this book

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu

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Yes, you can access Industrial Applications of Molecular Simulations by Marc Meunier in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Condensed Matter. We have over one million books available in our catalogue for you to explore.

Information

Publisher
CRC Press
Year
2016
eBook ISBN
9781040220276
Topic
Physical Sciences
Subtopic
Condensed Matter

Table of contents

  1. Cover Page
  2. Halftitle Page
  3. Title Page
  4. Copyright Page
  5. Contents
  6. Foreword
  7. Preface
  8. Acknowledgments
  9. Editor
  10. Contributors
  11. Chapter 1 Theoretical Study of the Mechanism behind the Para-Selective Nitration of Toluene in Zeolite H-Beta
  12. Chapter 2 Computational Designing of Gradient-Type Catalytic Membrane: Application to the Conversion of Methanol to Ethylene
  13. Chapter 3 Wetting of Paracetamol Surfaces Studied by DMol
  14. Chapter 4 Molecular Dynamic Studies of the Compatibility of Some Cellulose Derivatives with Selected Ionic Liquids.
  15. Chapter 5 Molecular Modeling Simulations to Predict Density and Solubility Parameters of Ionic Liquids
  16. Chapter 6 Semiempirical Molecular Orbital Study of Freestanding and Fullerene-Encapsulated Mo Nanoclusters
  17. Chapter 7 Using Fractional Charges for Computing Fukui Functions in Molecular and Periodic Systems
  18. 8 Density Functional Theory Study of Urea Interaction with Potassium Chloride Surfaces
  19. Chapter 9 Barrier Properties of Small Gas Molecules in Amorphous cis-1,4-Polybutadiene Estimated by Simulation
  20. Chapter 10 On the Negative Poisson’s Ratios and Thermal Expansion in Natrolite
  21. Chapter 11 Structure-Property Relations between Silicon-Containing Polyimides and Their Carbon-Containing Counterparts
  22. Chapter 12 Density Functional Theory Computational Study of Phosphine Ligand Dissociation versus Hemilability in a Grubbs-Type Precatalyst Containing a Bidentate Ligand during Alkene Metathesis
  23. Chapter 13 Empirical Molecular Modeling of Suspension Stabilization with Polysorbate 80
  24. Chapter 14 Multiscale Modeling of the Adsorption Interaction between Model Bitumen Compounds and Zeolite Nanoparticles in Gas and Liquid Phases
  25. Chapter 15 Reactive Molecular Dynamics Force Field for the Dissociation of Light Hydrocarbons on
  26. Chapter 16 Molecular Dynamics Simulations for Drug Dosage Form Development: Thermal and Solubility Characteristics for Hot-Melt Extrusion
  27. Chapter 17 Cobalt Complex Based on Cyclam for Reversible Binding of Nitric Oxide
  28. Chapter 18 Design of Highly Selective Industrial Performance Chemicals: A Molecular Modeling Approach
  29. Chapter 19 Density Functional Theory Calculations of
  30. Chapter 20 Study of Synthesis Gas Conversion to Methane and Methanol over an
  31. Chapter 21 Glass Simulations in the Nuclear Industry
  32. Chapter 22 Molecular Simulations of In-Plane Stiffness and Shear Modulus of Double-Walled Carbon Nanotubes