Highly Tunable Heterometallic Frameworks Constructed from Paddle???Wheel Units and Metalloporphyrins

Seven new heterometallic frameworks have been synthesized with specific control over the metallic composition of each structure. Using Mn, Fe, Ni, V, and Pt metallated tetra-(4-carboxyphenyl)porphine (MTCPP) metalloligands and Zn and Co paddle-wheel building units, two series of heterometallic frameworks are assembled that maintain topology with changing metal composition

Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

Recent progress in "on-the-fly" trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available. New developments in the use of both ab initio and semi-empirical electronic structure algorithms are described. The emphasis is on: (i) calculations of electronic properties along the reactive trajectories and the unique insights this can contribute to the processes; (ii) electronic structure methods recently introduced to this topic to improve accuracy, extend applicability or enhance computational efficiency. The methods are presented with examples, including new results, of reactions of both isolated molecules and of molecules in media, mostly clusters. Possible future directions for this fast growing field are suggested