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Mechanics Force Fields and Inorganic Problems

MOLECULAR MECHANICS FORCE FIELDS AND INORGANIC PROBLEMS... [Pg.74]

Molecular Mechanics Force Fields and Inorganic Problems 75... [Pg.75]

This chapter comprises three sections. The first section briefly discusses the existing reviews of molecular mechanics computations of inorganic systems, the problems intrinsic in the application of molecular mechanics force fields to inorganic molecules and materials, and the current, state-of-the-art force fields. The remaining two sections review the recent literature concerning transition metal complexes and main group compounds. [Pg.74]

Comba, P. and Remenyi, R. 2003. Inorganic and Bioinorganic Molecular Mechanics Modeling-the Problem of Force Field Parameterization , Coord. Chem. Rev., 238-239, 9. [Pg.66]

Quantum chemistiy methods apply quantum mechanics to solve problems in chemistiy. For physical chemists, quantum chemistiy is employed to calculate the thermodynamic properties of gases, to interpret molecular spectra, to calculate properties of transition states in chemical reactions, to understand intermolecular forces, and to deal with bonding in solids. Organic chemists use quantum chemistiy to evaluate the relative stabilities of molecules, to investigate the mechanisms of chemical reactions, and to analyze NMR speetra while inorganic chemists use quantum chemistiy together with ligand field theory to predict and explain the properties of transition-metal eomplexes. [Pg.123]

See other pages where Mechanics Force Fields and Inorganic Problems is mentioned: [Pg.82]    [Pg.133]    [Pg.145]    [Pg.45]    [Pg.132]    [Pg.164]    [Pg.9]    [Pg.464]    [Pg.3]    [Pg.203]    [Pg.74]    [Pg.79]    [Pg.92]    [Pg.486]    [Pg.1]    [Pg.215]    [Pg.67]    [Pg.114]    [Pg.223]   


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Force field mechanics

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