Nanoscience and Computational Chemistry
Research Progress

Editors: Andrew G. Mercader, PhD
Eduardo A. Castro, PhD
A. K. Haghi, PhD

Nanoscience and Computational Chemistry

Published. Available now.
Pub Date: November 2013
Hardback Price: $179.95 US
Hard ISBN: 9781926895598
Pages: 488pp
Binding Type: hardbound

This book provides innovative chapters covering new methodologies and important applications in the fields of nano and computational chemistry. The book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of nano and computational chemistry . Contributions range from new methods to novel applications of existing methods to help readers gain an understanding of the material and/or structural behavior of new and advanced systems. This book is a high quality tool for researchers, providing an overview of the field, explaining the basic underlying theory at a meaningful level, and giving numerous comparisons of different methods.

Chapter 1: Advances on Applications of Nanotechnology to Drug Delivery: A Biopharmaceutical Perspective
Carolina L. Bellera, Andrea V. Enrique, Alan Talevi, and Luis E. Bruno-Blanch

Chapter 2: Radio-Labelled Nanoparticles Using β+ Radionuclides as Diagnostic Agents: An Overview and a Chemotopological Approach
Nancy Y. Quintero, Isaac M. Cohen, and Guillermo Restrepo

Chapter 3: Carbon-Based High Aspect Ratio Polymer Nanocomposites
Thomas Gkourmpis

Chapter 4: Ultrafast Laser Dynamics on Molecular Nanomagnets
George Lefkidis

Chapter 5: Alternant Conjugated Organic Oligomers as Templates for Sustainable Carbon Nanotube-Based Molecular Nanowire Technologies
Sergio Manzetti

Chapter 6: Designing of Some Novel Molecular Templates Suitable for Hydrogen Storage Applications: A Theoretical Approach
Sukanta Mondal, Arindam Chakraborty, Sudip Pan, and Pratim K. Chattaraj

Chapter 7: Computational Insights of Adsorption and Catalysis Within Nanoporous Zeolites
Gang Yang

Chapter 8: Cluster Bundlet Model of Single-Wall C, BC2N and BN Nanotubes, Cones and Horns
Francisco Torrens and Gloria Castellano

Chapter 9: Computational Strategies for Nonlinear Optical Properties of Carbon Nano-Systems
Shabbir Muhammad and Masayoshi Nakano

Chapter 10: Modern Density Functional Theory: A Useful Tool for the Computational Study of Nanotechnology
Reinaldo Pis Diez

Chapter 11: Molecular Dynamics Simulations: Applicability and Scopes In Computational Biochemistry
Kshatresh Dutta Dubey and Rajendra Prasad Ojha

Chapter 12: Structural Information from Molecular Descriptors Based on The Monte Carlo Method: Applications to Nanoscale Structures
Dan Ciubotariu, Valentin Gogonea, and Ciprian Ciubotariu


About the Authors / Editors:
Editors: Andrew G. Mercader, PhD
Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), Argentina

Andrew G. Mercader, PhD, studied Physical Chemistry at the Faculty of Chemistry of La Plata National University (UNLP), Buenos Aires, Argentina, from 1995-2001. Afterwards he joined Shell Argentina to work as Luboil, Asphalts and Distillation Process Technologist; as well as Safeguarding and Project Technologist, from 2001-2006. His Ph.D. work on the development and applications of QSAR/QSPR theory, was performed at the Theoretical and Applied Research Institute located at La Plata National University (INIFTA), from 2006-2009. After that he obtained a Post-doctoral scholarship to work on theoretical-experimental studies of biflavonoids, at IBIMOL (ex PRALIB), Faculty of Pharmacy and Biochemistry, University of Buenos Aires (UBA), from 2009-2012. He is currently appointed as a member of the Scientific Researcher Career in the Argentina National Research Council, at INIFTA.

Eduardo A. Castro, PhD
Superior Researcher, Argentina National Research Council

Eduardo A. Castro, PhD, began his career by studying Physical Chemistry at the Faculty of Chemistry of the La Plata National University of La Plata, Buenos Aires, Argentina, during 1963-70. His diploma work to get his PhD Degree was on calculation of HMO and related semi empirical methods of beta-carotene for analyze chemical reactivity and electronic spectrum. Incidentally, his only available computational resource on that time was a diagonalization subroutine for symmetric matrices and his only disposable instruction book was Andrew Streitwieser«s on Theoretical Organic Chemistry. From 1971-72 he performed his Ph.D. work at the Physics Department of the National La Plata University, working under supervision of Manuel Sorarrain. After that we find him as a research scientist at the Theoretical and Applied Research Institute located at La Plata National University where he founded the Group for Theoretical Chemistry in 1974. Then, he was appointed as a member of the Scientific Researcher Career in the Argentina National Research Council, and he continues up to the present time as a Superior Researcher.

A. K. Haghi, PhD
Associate Member of University of Ottawa, Canada; Editor-in-Chief, International Journal of Chemoinformatics and Chemical Engineering; Editor-In-Chief, Polymers Research Journal

A. K. Haghi, PhD, holds a BSc in urban and environmental engineering from University of North Carolina (USA); a MSc in mechanical engineering from North Carolina A&T State University (USA); a DEA in applied mechanics, acoustics and materials from UniversitŽ de Technologie de Compigne (France); and a PhD in engineering sciences from UniversitŽ de Franche-ComtŽ (France). He is the author and editor of 65 books as well as 1000 published papers in various journals and conference proceedings. Dr. Haghi has received several grants, consulted for a number of major corporations, and is a frequent speaker to national and international audiences. Since 1983, he served as a professor at several universities. He is currently Editor-in-Chief of the International Journal of Chemoinformatics and Chemical Engineering and Polymers Research Journal and on the editorial boards of many international journals. He is a member of the Canadian Research and Development Center of Sciences and Cultures (CRDCSC), Montreal, Quebec, Canada.

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