[PDF] Computational chemistry : a practical guide for applying techniques to real world problems David C Young

Hardback, ex-library, with usual stamps and markings, in good all round condition. No dust jacket Basic topics — Fundamental principles — Ab initio methods — Semiempirical methods — Density functional theory — Molecular mechanics — Molecular dynamics and Monto Carlo simulations — Predicting molecular geometry — Constructing a Z-matrix — Using existing basis sets — Molecular vibrations — Population analysis — Other chemical properties — Importance of symmetry — Efficient use of computer resources — How to conduct a computational research project — Advanced topics — Finding transition structures — Reaction coordinates — Reaction rates — Potential energy surfaces — Conformation searching — Fixing self-consistent field convergence problems — QM/MM — Solvation — Electronic excited states — Size consistency — Spin contamination — Basis of customization — Force field customization — Structure-property relationships — Computing NMR chemical shifts — Nonlinear optical properties — Relativistic effects — Band structures — Mesoscale methods — Synthesis route prediction — Applications — Computational chemist’s view of the periodic table — Biomolecules — Simulating liquids — Polymers — Solids and surfaces