TY  - BOOK
AU  - Lewars,Errol
TI  - Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics 
SN  - 9789048138609 (acid-free paper)
U1  - 542.85 21
PY  - 2011///
CY  - Dordrecht [Netherlands], London, New York
PB  - Springer
KW  - Chemistry, Physical and theoretical
KW  - Mathematics
KW  - Problems, exercises, etc
KW  - Computer simulation
KW  - Chemistry
KW  - Data processing
KW  - Quantum chemistry
KW  - Molecular structure
KW  - Computational chemistry
KW  - gnd
KW  - Datenverarbeitung
KW  - Dichtefunktionalformalismus
KW  - Quantenchemie
KW  - Quantenmechanik
KW  - Theoretische Chemie
KW  - swd
N1  - Includes bibliographical references and index; 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
ER  -