Hinchliffe, Alan.
Molecular modelling for beginners [[Book] /] Alan Hinchliffe. - England Hoboken, N.J. : Wiley, 2003. - xviii, 410 p. : ill. ; 25 cm.
Includes bibliographical references (p. [403]-406) and index.
Electric charges and their properties -- The forces between molecules -- Balls on springs -- Molecular mechanics -- The molecular potential energy surface -- A molecular mechanics calculation -- Quick guide to statistical thermodynamics -- Molecular dynamics -- Monte Carlo -- Introduction to quantum modelling -- Quantum gases -- One-electron atoms -- The orbital model -- Simple molecules -- The HF-LCAO model -- HF-LCAO examples -- Semi-empirical models -- Electron correlation -- Density functional theory and the Kohn-Sham LCAO equations -- Miscellany -- A mathematical aide-m�moire.
All age.
0470843098 0470843101
Molecules--Mathematical models.
Molecules--Computer simulation.
539.12
Molecular modelling for beginners [[Book] /] Alan Hinchliffe. - England Hoboken, N.J. : Wiley, 2003. - xviii, 410 p. : ill. ; 25 cm.
Includes bibliographical references (p. [403]-406) and index.
Electric charges and their properties -- The forces between molecules -- Balls on springs -- Molecular mechanics -- The molecular potential energy surface -- A molecular mechanics calculation -- Quick guide to statistical thermodynamics -- Molecular dynamics -- Monte Carlo -- Introduction to quantum modelling -- Quantum gases -- One-electron atoms -- The orbital model -- Simple molecules -- The HF-LCAO model -- HF-LCAO examples -- Semi-empirical models -- Electron correlation -- Density functional theory and the Kohn-Sham LCAO equations -- Miscellany -- A mathematical aide-m�moire.
All age.
0470843098 0470843101
Molecules--Mathematical models.
Molecules--Computer simulation.
539.12