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Free Theoretical Chemistry Books

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This section contains free e-books and guides on Theoretical Chemistry, some of the resources in this section can be viewed online and some of them can be downloaded.

Theoretical Chemistry Books
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Lecture Notes and Instructional Material in Theoretical Chemistry

Online | NA Pages | English
This lecture note explains a number of chapters on advanced topics in various aspects of modern theoretical chemistry. Topics covered includes: approximation methods, atomic and molecular electronic structure, molecular spectroscopy, collision theory and chemical kinetics.

 
Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)

PDF | 43 Pages | English
This note covers the following topics: Stretching Interactions, The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of Formation.

 
Theoretical Chemistry I Quantum Mechanics (PDF 166p)

PDF | 166 Pages | English
This note explains the following topics: Wave Mechanics, Fundamental Concepts of Quantum Mechanics, Quantum Dynamics, Angular Momentum, Approximation Methods, Symmetry in Quantum Mechanics, Theory of chemical bonding, Scattering Theory and Relativistic Quantum Mechanics.

 
Realistic systems part1(PDF 32p)

PDF | 32 Pages | English
This note explains the following topics: d-band model, BEP line, Sabatier's principle, Volcano curve, Temperature and pressure gaps, Compensation effect and Lateral interactions.

 
Realistic systems part2 (PDF 9p)

PDF | 9 Pages | English
This note explains the following topics: Thin oxide films , Optimized adsorption geometries , Optimized transition states, Potential energy diagram, Pd versus Ni.

 
An Introduction to Theoretical Chemistry
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