Nanoscience and Advancing Computational Methods in Chemistry: Research Progress

Nanoscience and Advancing Computational Methods in Chemistry: Research Progress

Eduardo A. Castro, A.K. Haghi

Copyright: © 2012 |Pages: 321

ISBN13: 9781466616073|ISBN10: 1466616075|EISBN13: 9781466616080

DOI: 10.4018/978-1-4666-1607-3

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MLA

Castro, Eduardo A., and A.K. Haghi, editors. Nanoscience and Advancing Computational Methods in Chemistry: Research Progress. IGI Global, 2012. https://doi.org/10.4018/978-1-4666-1607-3

APA

Castro, E. A. & Haghi, A. (Eds.). (2012). Nanoscience and Advancing Computational Methods in Chemistry: Research Progress. IGI Global. https://doi.org/10.4018/978-1-4666-1607-3

Chicago

Castro, Eduardo A., and A.K. Haghi, eds. Nanoscience and Advancing Computational Methods in Chemistry: Research Progress. Hershey, PA: IGI Global, 2012. https://doi.org/10.4018/978-1-4666-1607-3

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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

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Front Materials

Title Page

Copyright Page

Editorial Advisory Board

Preface

Chapters

Chapter 1

Cluster Origin of Solvent Features of Fullerenes, Single-Wall Carbon Nanotubes, Nanocones, and Nanohorns (pages 1-57)

Francisco Torrens, Gloria Castellano

This chapter discusses the existence of single-wall carbon nanocones (SWNCs), especially nanohorns (SWNHs) in organic solvents in the form of clusters. A theory is developed based on a bundlet model describing their distribution...

Chapter 2

Dipole Moment as a Possible Diagnostic Descriptor of the Conformational Isomerism of the Ammonia Molecule (pages 58-75)

Dulal C. Ghosh, Sandip Kumar Rajak

In this report, Ghosh and Rajak have made a detailed quantum mechanical study of the variation of the dipole moment of ammonia as a function of its conformations evolving during the process of its umbrella inversion by invoking their...

Chapter 3

Commonality in the Origin and the Manifestation in the Real World of Electronegativity and Hardness (pages 76-102)

Nazmul Islam, Dulal C. Ghosh

The electronegativity and the hardness are two different fundamental descriptors of atoms and molecules, and this chapter describes how the authors have logistically discovered the commonality between the heuristic and basic...

Chapter 4

Nanoroots of Quantum Chemistry Atomic Radii, Periodic Behavior, and Bondons (pages 103-143)

Mihai V. Putz

This chapter identifies specific roots of chemistry and quantum chemistry and advances the idea that length and energy carry major roles at the nano-quantum level. A detailed exposition of this binom is unfolded under the specific...

Chapter 5

DFT Correlation of the Site Selectivity of Donor–Acceptor Chemical Interaction (pages 144-161)

Dulal C. Ghosh, Soma Bhattacharyya

In this study, the time evolution of concept local HSAB principle as a necessary prelude to our jargon of the trade Correlation of the Site Selectivity of Donor–Acceptor Chemical Interaction in terms of the Local Density Functional...

Chapter 6

Biological Synthesis of Silver Nanoparticles and their Functional Properties (pages 162-179)

Veluchamy Prabhawathi, Ponnurengam Malliappan Sivakumar, Mukesh Doble

A nanoparticle is defined as a small object between 1 and 100 nanometer in size and has a large surface to volume ratio. Silver nanoparticles (AgNPs) could be synthesized using various chemical and physical processes. However, these...

Chapter 7

Nanostructured Metal Oxide Gas Sensor: Response Mechanism and Modeling (pages 180-221)

Jamal Mazloom, Farhad E. Ghodsi

This chapter provides a review of recent progress in gas sensor based on semiconducting metal oxide nanostructure. The response mechanism and development of various methods to enhancement of sensing properties receives the most...

Chapter 8

On the Modeling of Carbon Nanotubes as Drug Delivery Nanocapsules (pages 222-234)

F. Alisafaei, R. Ansari

The structure of carbon nanotubes is recognized to be suitable for medical applications such as encapsulating drugs or genes with the aim of targeted deliveries. In this regard, knowing about the suction force exerted on a nonoscale...

Chapter 9

Probing the Reactive Center for Site Selective Protonation in a Molecule by the Local Density Functional Descriptors (pages 235-249)

Sandip Kumar Rajak, Nazmul Islam, Dulal C. Ghosh

In this study, the authors have explored the efficacy of the local density functional descriptors like the fukui functions (f), the local softness (s) and the local philicity as probe for the reactive centers and site selectivity of...

Chapter 10

On the Method of the Determination of the Global Hardness of Atoms and Molecules (pages 250-265)

Nazmul Islam, Dulal C. Ghosh

Since, the hardness is a conceptual hypothesis only and not observable; there is no possibility of its quantum mechanical evaluation. Any attempt of modeling this abstract semiotic representation for the purpose of developing some...

Back Materials

Compilation of References

About the Contributors

Index

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