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: Cham : Springer International Publishing : Imprint: Springer, 2016.
• Έκδοση: 3rd ed. 2016.
• Θέματα: Chemistry.; Chemometrics.; Chemistry, Physical and theoretical.; Chemical engineering.; Theoretical and Computational Chemistry.; Math. Applications in Chemistry.; Industrial Chemistry/Chemical Engineering.

This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to...

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
• 9. Selected Literature Highlights, Books, Websites, Software and Hardware
• Suggested Answers to Harder Questions
• Index.