Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics /

• Κύριος συγγραφέας: Lewars, Errol G. (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands : Imprint: Springer, 2011.
• Έκδοση: 2.
• Θέματα: Chemistry.; Chemoinformatics.; Organic chemistry.; Chemistry, Physical and theoretical.; Theoretical and Computational Chemistry.; Computer Applications in Chemistry.; Organic Chemistry.

The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two...

Πίνακας περιεχομένων:

• 1. An outline of what computational chemistry is all about
• 2. The concept of the potential energy surface
• 3. Molecular mechanics
• 4. Introduction to quantum mechanics in computational chemistry
• 5. Ab initio calculations
• 6. Semiempirical calculations
• 7. Density functional calculations
• 8. Some "special" topics: (a) solvation, (b) singlet diradicals, (c) a note on heavy atoms and transition metals
• 9. Selected literature highlights, books, websites, software and hardware.