Innovations in Computational Chemistry


About the Series

NEW BOOK SERIES
Editor-in-Chief: Dr. Tanmoy Chakraborty
Associate Professor, Department of Chemistry
Manipal University Jaipur |http://jaipur.manipal.edu/muj.html
Dehmi kalan | Jaipur| Rajasthan | 303007
Contacts: (91) 9166721541
Email: tanmoychem@gmail.com; tanmoy.chakraborty@jaipur.manipal.edu


Computational chemistry is one of the important domains of modern-day research, which has a wide spectrum of applications in the practice. Theoretical and computational approaches of chemical sciences have opened up a new dimension of research through which we have not only been able to correlate any physico-chemical experimental properties in terms of computational descriptors but we can also predict new models. Computational chemistry can be defined simply as “the use of computers to aid chemical inquiry.” Under the heading of computational chemistry, a wide range of research domains exist, but it includes mainly: • molecular mechanics (classical Newtonian physics) • molecular dynamics • semi-empirical molecular orbital theory • ab initio molecular orbital theory • density functional theory • quantitative structure-activity relationships • graphical representation of structures/properties

From the quantum physics, the theory of chemistry emerges. To turn the theory into any prediction, a lot of computation is required. Computation’s ability to make accurate predictions of experimental measurements is a good test of the validity of a theory.

Computational chemistry has a spectrum of applications. It can provide a way of obtaining information that would be very difficult, expensive, or time-consuming to obtain experimentally otherwise. Through computational chemistry, we can study a system’s behavior at high temperature and pressure. Different structural aspects at atomic scale can also be predicted in terms of computational descriptors.

In this new book series, Innovations in Computational Chemistry, we aim to cover the important applications of computational chemistry in diverse fields. The basic theory and methodology will also be covered in volumes. Different computational approaches including molecular mechanics and molecular dynamics will definitely be the major portions of this venture.

The probable coverage of topics in the series would be as follows:
1. Computational Chemistry in QSAR
2. Analysis of Nano-Materials Invoking Computational Methodologies
3. Conceptual Density Functional Theory and Its Real Field Applications
4. Theoretical Study of Chemical Reaction
5. Molecular Simulation and Its Biological Applications
6. Approach of Computational Technique in the Domain of Renewable Energy
7. Theoretical Study of Corrosion Science
8. Study of Material Science in Terms of Computational Technique
9. Impact of Electron Density Distribution on Chemical Bonding and Properties
10. Study of Different of Periodic Descriptors Invoking Theoretical Approach


We invite you to participate in this emerging topic by contributing to this book series either with individual chapters or as the editor/author of a complete book. There is no fee for inclusion of a chapter. Author(s) interested may submit a short proposal [Title, authors’ names and contact information, summary, keywords] of the chapter by email.

Manuscript preparation: AAP requires an e-copy of the full chapter submitted in Word on a letter-sized paper with no line numbering, line spacing of 1.5, in Times New Roman 11-point font size with margins top/bottom of 1”, margins left/right of 1.25”, and editable equations with an equation editor. A typical chapter will include the title, author(s) with affiliation/email/mailing address, introduction, literature review if applicable, theoretical approach if applicable, materials and methods, results and discussion, conclusions, summary, detailed list of keywords, references using numbering system and alphabetical order, any appendix, etc. Also, we prefer a numbering system for citations in the body of a chapter. Tables and figures should be included in the text at right place just after their citation. Specialized chapters need not follow this format.

Our team expects to work with you closely. We can assure you the best quality production. AAP handles all processes from copyediting to marketing at no charge to authors and editors. All contributing authors will receive pdf copy of the volume that includes their chapter.

For more information and to submit your proposal for a chapter or a book, please contact the book series editor, Dr. Tanmoy Chakraborty, at tanmoychem@gmail.com; tanmoy.chakraborty@jaipur.manipal.edu

Theoretical and Quantum Chemistry at the Dawn of 21st Century
Theoretical and Quantum Chemistry at the Dawn of 21st Century
Editors: Ramon Carbó-Dorca, PhD, and Tanmoy Chakraborty, PhD



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