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Nanoscience and Advancing Computational Methods in Chemistry

Book Description

The budding field of nanotechnology offers enormous potential for advances in medical science, engineering, transportation, computers, and many other industries. As this growing field solidifies, these technological advances may soon become a reality.
Nanoscience and Advancing Computational Methods in Chemistry: Research Progress provides innovative chapters covering the growth of educational, scientific, and industrial research activities among chemical engineers and provides a medium for mutual communication between international academia and the industry. This book publishes significant research reporting new methodologies and important applications in the fields of chemical informatics and discusses latest coverage of chemical databases and the development of new experimental methods.

Table of Contents

  1. Cover
  2. Title Page
  3. Copyright Page
  4. Editorial Advisory Board and List of Reviewers
    1. Editorial Advisory Board
    2. List of Reviewers
  5. Preface
  6. Chapter 1: Cluster Origin of Solvent Features of Fullerenes, Single-Wall Carbon Nanotubes, Nanocones, and Nanohorns
    1. ABSTRACT
    2. INTRODUCTION
    3. COMPUTATIONAL METHOD
    4. GRAPHENE: MANIPULATION, MEASUREMENT, NCs, PAHs, FG AND EG
    5. ENERGY LANDSCAPES IN B CHEMISTRY: BOTTOM-UP APPROACH AND NTs
    6. SINGLE-WALL CARBON NANOHORNS AND THEIR APPLICATIONS
    7. THEORY OF CARBON NANOTUBES AS OPTICAL NANOWAVEGUIDES
    8. TUNING PLASMONIC PROPERTIES OF Au NANORODS: DIRECTED ASSEMBLY
    9. QUANTUM DOTS AND THEIR APPLICATIONS IN IMMUNOASSAYS
    10. SENSORS BASED ON PLASMONIC NANOPARTICLES
    11. PREPARATION OF Ag/Zn-DOPED MULLITE-BASED CERAMICS
    12. NANOPHOTOPOLYMERIZATION TRIGGERED BY OPTICAL NEAR FIELD OF NPs
    13. PHOTOCHEMICALLY GENERATED GOLD NPs ON SOLID SUPPORTS
    14. VERTICALLY ALIGNED NANORODS OF ZINC OXIDE
    15. NANOCATALYSIS AND TECHNOLOGIES FOR GREEN ORGANIC SYNTHESIS
    16. FUNCTIONALIZATION OF POLYMER NANOPARTICLES BY THIOL–ENE ADDITION
    17. NANOSIZING–CONFINEMENT: STRATEGIES TOWARDS MEETING H2 STORAGE
    18. BIOMIMETIC MOLECULAR SWITCHES AND MOTORS
    19. ELECTROCHEMISTRY OF SINGLE NPs: ELECTROCATALYTIC AMPLIFICATION
    20. FUSION OF Au NPs PASSIVATED WITH THIOLS VIA ACTION OF LIGHT UV-C
    21. STRUCTURAL, ELECTRONIC AND TRANSPORT PROPERTIES OF Si NANOWIRES
    22. FIELD EMISSION RESONANCES AT TIP/MERCAPTOALKYL FERROCENE/GOLD
    23. BIOINSPIRED NANOMATERIALS
    24. OPTIMIZING SOLVENT SELECTION: SOLVENT-TYPE SELECTIVITY
    25. NANOPARTICLES BASED ON FeII COMPLEXES WITH SPIN TRANSITION
    26. NANOSTRUCTURED MATERIALS FOR BIOMEDICAL APPLICATIONS
    27. NANOBIOTECHNLOGY: SELF-ASSEMBLING CYCLIC PEPTIDE NANOMATERIALS
    28. MATERIAL BINDING PEPTIDES FOR NANOTECHNOLOGY
    29. LOW-TEMPERATURE SYNTHESIS OF TiO2 PHOTOCATALYST AND DYES
    30. NANOSCALE MATERIALS IN CHEMISTRY: ENVIRONMENTAL APPLICATIONS
    31. COUPLING EFFECT IN OPTICAL METAMATERIALS
    32. SURFACE QUENCHING SIZE-DEPENDENT LUMINESCENCE OF UP-CONVERSION
    33. ELECTROANALYTICAL APPLICATIONS OF MNPs AND NANOSTRUCTURES
    34. NT–STARCH POLYMER NCs, CONSTRUCTION INDUSTRY, HEALTH AND SAFETY
    35. PARTICULATE CONTAMINATION RISK, DELIVERING and CHALLENGES
    36. CALCULATION RESULTS AND DISCUSSION
    37. FUTURE RESEARCH DIRECTIONS
    38. CONCLUSION
  7. Chapter 2: Dipole Moment as a Possible Diagnostic Descriptor of the Conformational Isomerism of the Ammonia Molecule1
    1. ABSTRACT
    2. INTRODUCTION
    3. RESULTS AND DISCUSSION
    4. CONCLUSION
  8. Chapter 3: Commonality in the Origin and the Manifestation in the Real World of Electronegativity and Hardness
    1. ABSTRACT
    2. INTRODUCTION
    3. COMMONALITY IN THE APPLICATION OF THE CONCEPT OF ELECTRONEGATIVITY AND HARDNESS
    4. RESULTS AND DISCUSSION
    5. CONCLUSION
  9. Chapter 4: Nanoroots of Quantum Chemistry Atomic Radii, Periodic Behavior, and Bondons
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. ATOMIC RADII AND SCALES AND ELECTRONEGATIVITY FORMULATIONS
    4. 3. SIZE DEPENDENT ATOMIC PROPERTIES
    5. 4. BONDONIC PROPERTIES OF CHEMICAL BONDING
    6. CONCLUSION
  10. Chapter 5: DFT Correlation of the Site Selectivity of Donor–Acceptor Chemical Interaction
    1. ABSTRACT
    2. INTRODUCTION
    3. RESULTS AND DISCUSSION
    4. CONCLUSION
    5. APPENDIX
  11. Chapter 6: Biological Synthesis of Silver Nanoparticles and their Functional Properties
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. BACKGROUND
    4. 3. DIFFERENT SYNTHETIC PROCEDURES
    5. 4. FUNCTIONALIZATION/ STABILIZATION OF NANOPARTICLE
    6. 5. ANALYTICAL TECHNIQUES FOR CHARACTERIZATION
    7. 6. PROPERTIES OF NANOPARTICLES
    8. 7. FUTURE RESEARCH DIRECTIONS
    9. 8. CONCLUSION
  12. Chapter 7: Nanostructured Metal Oxide Gas Sensor
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. ADSORPTION OVER METAL OXIDE SEMICONDUCTOR SURFACES
    4. 3. RESPONSE MECHANISM OF METAL OXIDES SEMICONDUCTOR
    5. 4. METHODS OF RESPONSE IMPROVEMENT
    6. 5. RESPONSE MECHANISM IN 1D NANOSTRUCTURED GAS SENSOR
    7. FUTURE RESEARCH DIRECTIONS
    8. CONCLUSION
  13. Chapter 8: On the Modeling of Carbon Nanotubes as Drug Delivery Nanocapsules
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. VAN DER WAALS INTERACTION BETWEEN CARBON NANOTUBES
    4. 3. CONCENTRIC CARBON NANOTUBES
    5. 4. NUMERICAL RESULTS AND DISCUSSION
    6. 5. CONCLUSION
  14. Chapter 9: Probing the Reactive Center for Site Selective Protonation in a Molecule by the Local Density Functional Descriptors
    1. ABSTRACT
    2. INTRODUCTION
    3. THE PHYSICO-CHEMICAL PROCESS OF PROTONATION
    4. THE PREFERRED SITE OF PROTONATION
    5. THEORETICAL BACKGROUND
    6. METHOD OF COMPUTATION
    7. RESULTS AND DISCUSSION
    8. CONCLUSION
  15. Chapter 10: On the Method of the Determination of the Global Hardness of Atoms and Molecules
    1. ABSTRACT
    2. INTRODUCTION
    3. THE PHYSICAL HARDNESS
    4. THE HOMO-LUMO GAP
    5. METHODS OF DETERMINATION OF HARDNESS
    6. CONCLUSION
  16. Compilation of References
  17. About the Contributors
  18. Index