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Your search keyword '"Molecular mechanics -- Analysis"' showing total 5 results
Start Over Descriptor "Molecular mechanics -- Analysis" Journal inorganic chemistry
5 results on '"Molecular mechanics -- Analysis"'

1. Electronic structure and dynamics of nitrosyl porphyrins

Author

Scheidt, W. Robert, Barabanschikov, Alexander, Pavlik, Jeffrey W., Silvernail, Nathan J., and Sage, J. Timothy

Subjects
Heme -- Structure, Heme -- Chemical properties, Ligand binding (Biochemistry) -- Analysis, Molecular mechanics -- Analysis, Nitric oxide -- Chemical properties, Porphyrins -- Structure, Porphyrins -- Chemical properties, Chemistry
Published
2010

4. Ligand field stabilization and activation energies revisited: molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes

Author

Deeth, Robert J. and Randell, Kris

Subjects
Thermodynamics -- Analysis, Molecular mechanics -- Analysis, Vanadium -- Thermal properties, Vanadium -- Chemical properties, Chemistry
Abstract

The development of ligand field molecular mechanics (LFMM) parameters for the hexaaqua complexes of the divalent first row metals [V.sup.2+] through to Zn.sup.2+] are reported.

Published
2008

5. General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes

Author

Deeth, Robert J.

Subjects
Molecular mechanics -- Analysis, Carboxylation -- Analysis, Chemistry
Abstract

The development of a general molecular mechanics methods to model the symmetric bidentate, asymmetric bidentate, and bridging modes of metal-carboxylates with a single parameter set by using a double-minimum M-O-C angle-bending potential is reported. The results showed that a single set of force field parameters simultaneously treats multiple carboxylate binding modes for mononuclear and dinuclear complexes.

Published
2008

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