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Computational Chemistry and Molecular Modeling: Principles - download pdf or read online

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

ISBN-10: 3642095984

ISBN-13: 9783642095986

The distance among introductory point textbooks and hugely really expert monographs is crammed via this contemporary textbook. It offers in a single entire quantity the in-depth theoretical history for molecular modeling and particular descriptions of the purposes in chemistry and similar fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. specified 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) help the scholars and lecturers.

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Extra resources for Computational Chemistry and Molecular Modeling: Principles and Applications

Example text

Water) of the molecule for determining the transformation matrix corresponding to the identity operation as shown in Fig. 2. 3 Symmetry Operations and Elements of Symmetry 19 Fig. 2 Identity operation of three atoms of water The transformation matrix Eq. 6. 2 Rotation Operations This symmetry operation, denoted by the symbol Cˆn , corresponds to the rotation about an axis by (360◦/n). When the molecule is rotated with respect to an axis by 360◦ , if n-times symmetrical structures are obtained, then the axis is said to be a Cn axis or n-fold axis.

17. 18. 19. 20. 21. 22. 23. 24. 7 Journals and Book Series Often Including Computational Chemistry 1. 2. 3. 4. 5. 6. 7. 8. 9. 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.

2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 7 Journals and Book Series Often Including Computational Chemistry 1. 2. 3. 4. 5. 6. 7. 8. 9. 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.

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


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