Computational Chemistry and Molecular Modeling: Principles by K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

By K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

The space among introductory point textbooks and hugely really good monographs is crammed via this contemporary textbook. It presents in a single entire quantity the in-depth theoretical historical past for molecular modeling and distinct descriptions of the functions in chemistry and comparable fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. particular chapters on simple arithmetic and using respective software program instruments are incorporated. a variety of numerical examples, routines and explanatory illustrations in addition to a website with software instruments ( aid the scholars and lecturers.

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15) Now we have an ordinary differential equation describing the spatial amplitude of the matter wave as a function of position. 17) Now we can use the de Broglie formula (Eq. 18) The term ω 2 /ν 2 in Eq. 19) (where h¯ = h/2π ). When this result is substituted into Eq. 22) A two-body problem can also be treated by this equation if the mass m is replaced with a reduced mass. It is important to point out that this analogy with the classical wave equation only goes so far. We cannot, for instance, derive the time-dependent Schrödinger equation in an analogous fashion (for instance, that equation involves the partial first derivative with respect to time instead of the partial second derivative).

10. 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. 8 Common Reference Books Available on Computational Chemistry Since the advent of computers into the world of science and technology, scientists have started seeking the help of computers in their computational works. Hence, large number of books are available today in this area, starting from the very beginning to the present day. Some of the relevant reference books are listed below, arranged in chronological order.

W. , Irvine, CA, 1996. 21. Jane S. Murray and Kalidas Sen, Molecular Electrostatic Potentials: Concepts and Applications, in Theor. Comput. , Vol. 3, Elsevier, Amsterdam, The Netherlands, 1996. 22. S. Wilson and G. H. F. , Ser. C, Vol. 500, Kluwer, Dordrecht, 1997. 23. Jerzy Leszczynski, Computational Chemistry: Reviews of Current Trends, Vol. 3, World Scientific, Singapore, 1999. 24. Frank Jensen, Introduction to Computational Chemistry, Wiley, Chichester, 1999. 25. K. Ohno, K. Esfarjan, and Y.

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