By K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori
The space among introductory point textbooks and hugely really expert monographs is crammed by way of this contemporary textbook. It presents in a single finished quantity the in-depth theoretical heritage for molecular modeling and particular descriptions of the functions in chemistry and similar fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. targeted chapters on simple arithmetic and using respective software program instruments are incorporated. a number of numerical examples, workouts and explanatory illustrations in addition to an internet site with program instruments (http://www.amrita.edu/cen/ccmm) aid the scholars and lecturers.
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Extra info for Computational Chemistry and Molecular Modeling: Principles and Applications
W. J. Hehre, A. J. Shusterman, and W. 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.
24. Frank Jensen, Introduction to Computational Chemistry, Wiley, Chichester, 1999. 25. K. Ohno, K. Esfarjan, and Y. Kawazoe, Computational Materials Science: From Ab Initio to Monte Carlo Methods, Springer, Berlin, 1999. 9 Computational Chemistry on the Internet A number of resources are available on the Internet for computational chemistry and molecular modeling. Some of them are included here for your information: 1. au/) 2. html) 3. html) 4. html) 5. html) 6. uk/sciences//) 7. gov/chemistry/) 8.
7) In 1927, Davisson and Germer observed diffraction patterns by bombarding metals with electrons, confirming de Broglie’s proposition. De Broglie’s equation offers a justification for Bohr’s assumption (Eq. 2). According to Bohr’s atom model, only those circular orbits in which the angular momentum of the electron, an integral multiple of h¯ = 2hπ is permitted. 8) According to de Broglie, the electrons have a wave character also. For the waves to be completely in phase, the circumference of the orbit should be an integral multiple of wavelength.
Computational Chemistry and Molecular Modeling: Principles and Applications by K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori