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01403345 Computer Simulation in Chemistry and Chemical Engineering
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Chapter Links
Computational Laboratory's Document  
Computational Chemistry Book
(ISBN 978-616-278-385-2)
 
Chapter 1 Introduction  
Chapter 2 Molecular Mechanics  
Chapter 3 Quantum Mechanics  
Chapter 4 Basis Sets  
Chapter 5 Electron Correlation Function  
Chapter 6 Density Functional Theory  
Chapter 7 ONIOM J Catal ( 2003 ) 219, 320
Chapter 8 Reaction Mechanism J Catal ( 2004 ) 225, 523
Chapter 9 Molecular Dynamics Simulation J Mol Graph Model ( 2006 ) 24, 373