Ethylene Polymerization by Zirconocene Catalysis

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

“…A topic of particular interest for molecular design is the extent to which solvation or transfer free energies can be decomposed into contributions from different portions of a molecule (e.g., atoms, functional groups, etc.). Because they compute free energies of solvation using atomic charges and surface tensions, GB−ST models have lent themselves, in particular, to this sort of analysis. ,,,,,,− The transferability of chloroform/water partition coefficients for functional groups in a series of substituted purine and pyrimidine bases was evaluated using this approach (the transferability was predicted to be quite good) . Luque et al have recently described a formalism for decomposing PCM-ST solvation free energies in an analogous fashion …”

Assessment of Molecular Modeling & Simulation

“…Sauer (Sierka and Sauer 2000) has developed a general code that will use standard ab initio methods to treat the active region of a zeolite along with shell models to describe the oxide environment. Morokuma has developed a general approach, termed the ONIOM method (Froese and Morokuma 1999;Vreven and Morokuma 2000), which is currently offered as a standard tool in Gaussian 98 (Gaussian Inc.). It enables users to choose their favorite methods for the core and exterior regions.…”

“…More details were presented in two papers by Das et al (1998 and entitled "Ethylene Polymerization by Zirconocene Catalysis." These papers describe the computational collaboration involving Phillips, the University of Minnesota Supercomputing Institute, and Emory University.…”

“…The Executive Summary of the final report from that project (Lauffer et al 1998) stressed the value to the industrial partner of using these approaches for screening and prediction at the early stages of development. Appendix B.3 EniChem.…”

Studies on metal charge density and band gap characteristics produced by the (nBuCp)2ZrCl2 compound and its reaction mechanism

“…A polymerization reaction catalyzed by metallocene methylcations 9–15 of group 4 is a complex multi-step process which essentially includes three kinds of key steps: initiation, propagation, and termination steps. 16 …”