Lewars, Errol. <br/><br/>
Computational chemistry :  introduction to the theory and applications of molecular and quantum mechanics / 
Errol G. Lewars. 
 - 2nd ed. 
 - Dordrecht [Netherlands] ;  London ;  New York :  Springer,  c2011. 
 - xvi, 664 p. :  ill. (some col.) ;  24 cm. 
<br/><br/>An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware. 
<br/><br/><label>ISBN: </label>9789048138616 (softcover : acidfree paper) 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Chemistry, Physical and theoretical<br/>Chemistry, Physical and theoretical<br/>Chemistry, Physical and theoretical<br/>Chemistry<br/>Quantum chemistry<br/>Molecular structure<br/>Computational chemistry.<br/>Datenverarbeitung.<br/>Dichtefunktionalformalismus.<br/>Quantenchemie.<br/>Quantenmechanik.<br/>Theoretische Chemie.<br/>Computational chemistry.<br/>Datenverarbeitung.<br/>Dichtefunktionalformalismus.<br/>Quantenchemie.<br/>Quantenmechanik.<br/>Theoretische Chemie.
<br/><br/><label>Dewey Class. No.: </label>540  / L669