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

• Κύριος συγγραφέας: Lewars, Errol (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Boston, MA : Springer US, 2003.
• Θέματα: Chemistry.; Chemoinformatics.; Physical chemistry.; Computer Applications in Chemistry.; Physical Chemistry.

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quant...

Πίνακας περιεχομένων:

• An Outline of What Computational Chemistry is All About
• The Concept of the Potential Energy Surface
• Molecular Mechanics
• to Quantum Mechanics in Computational Chemistry
• Ab initio Calculations
• Semiempirical Calculations
• Density Functional Calculations
• Literature, Software, Books and Websites.