Transition metals applications

One way that molecular mechanics methods have been adapted to transition metal applications is by including one orbital-based term in the force field to describe the metal center. These terms are typically based on semiempirical methods or even some variation of ligand field theory. 

Bauschlicher, C. W., Jr., 1998, Transition Metals Applications in Encyclopedia of Computational Chemistry, Schleyer, P. v. R. (Editor-in-Chief), Wiley, Chichester. 

Even a relatively simple bacterial photosynthetic system is very complex and its synthetic imitation is a challenging task. Mimicking of the natural photosynthetic process requires synthetic models of all the crucial components and linking them together into a working molecular assembly. All the elements (antenna, charge separation, and reaction centres) may involve transition metals. Application of metal complexes facilitates mimicking of this complex chemical system due to rich and versatile photochemical processes typical for transition metal complexes (see section 6.4 in Chapter 6) [48]. 

Numerous reviews have been published on the general subject of molecular mechanics and on the more specific subject of inorganic (primarily transition metal) applications of molecular mechanics. The latter group of reviews are summarized in the paragraphs that follow. 

Carlsson A. E., Angular Eorces in Group-VI Transition Metals Application to W(IOO), Phys. Rev. B44, 6590 (1991). 

Amara H et al (2009) Tight-binding potential for atomistic simulations of carlxm interacting with transition metals application to the Ni-C system. Phys Rev B 79(1) 014109-(17)... 

Field (CASSCF) Second-order Perturbation Theory (CAS-PT2) Configuration Interaction Core-Valence Correlation Effects Coupled-cluster Theory Experimental Data Evaluation and Quality Control G2 Theory Heats of Formation Isoelectronic Isogyric Reactions M0ller-Plesset Perturbation Theory Numerical Hartree-Fock Methods for Molecules r 12-Dependent Wavefunctions Relativistic Theory and Applications Spectroscopy Computational Methods Spin Contamination Transition Metals Applications,... 

Basis Sets Correlation Consistent Sets Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems G2 Theory Metal Complexes MpUer-Plesset Perturbation Theory Transition Metal Chemistry Transition Metals Applications. 

Applications of ab initio quantum mechanical methods are described in ECC articles by Charles Bauschlicher Transition Metals Applications), Weston Borden Diradicals), Attila Csaszar Anharmonic Molecular Force Fields), Michael Dolg Lanthanides and Actinides), and Jan Martin Benchmark Studies on Small Molecules). 

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