Molecular Modelling for Beginners [Elektronisk resurs].

• Molecular Modelling for Beginners; Contents; Preface to the Second Edition; Preface to the First Edition; 1 Electric Charges and their Properties; 2 The Forces between Molecules; 3 Balls on Springs; 4 Molecular Mechanics; 5 The Molecular Potential Energy Surface; 6 Molecular Mechanics Examples; 7 Sharing Out the Energy; 8 Introduction to Statistical Thermodynamics; 9 Monte Carlo Simulations; 10 Molecular Dynamics; 11 Introduction to Quantum Modelling; 12 Quantum Gases; 13 One-Electron Atoms; 14 The Orbital Model; 15 Simple Molecules; 16 The HF-LCAO Model; 17 HF-LCAO Examples. 
• 18 Semiempirical Models19 Electron Correlation; 20 Density Functional Theory and the Kohn-Sham LCAO Equations; 21 Accurate Thermodynamic Properties; the Gn Models; 22 Transition States; 23 Dealing with the Solvent; 24 Hybrid Models; the QM/MM Approach; Appendix A A Mathematical Aide-Mémoire; Appendix B Glossary; Appendix C List of Symbols; Index;. 

• A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutionsTakes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs.Revised with changes in emphasis and presentation to appeal to the modern student. 

Ämnesord

Molecules -- Computer simulation. 

Molecules -- Mathematical models. 

Molecules. 

Genre

Electronic books.  (LCSH)

Klassifikation

QD480 .H58 2008 (LCC)

541541.22015118 (DDC)

Ucee (kssb/8 (machine generated))

Uceeb (kssb/8 (machine generated))