title: An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods.
abstract: The global reaction route mapping (GRRM) method enabled an automated and a systematic search for routes of chemical reactions on a potential energy surface based on the anharmonic downward distortion following (ADDF) approach [Chem. Phys. Lett. 2004, 384, 277]. On the other hand, the microiteration technique [Mol. Phys. 2006, 104, 701] has been developed for full optimizations of transition state (TS) structures for reactions/transformations in large flexible molecular systems and successfully used in ONIOM(QM:MM) calculations. In the present paper, combining the GRRM method with the microiteration technique, we developed a microiteration-ADDF (μ-ADDF) method for automated and systematic TS exploration of large flexible molecular systems. We showed that the method works well with two test systems, (H2CO)(H2O)100 and Si6(C12H17)6, in the ONIOM(QM:MM) framework. It is noted that the present μ-ADDF method can be used for pure quantum mechanics (QM) or molecular mechanics (MM) systems (without ONIOM) and has been tested successfully in C6H10O pure QM calculations.
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, Toyota Physical and Chemical Research Institute, Nagakute, Aichi 480-1192, Japan, and Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.
authors.forename: Satoshi
authors.initials: S
authors.lastname: Maeda
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, Toyota Physical and Chemical Research Institute, Nagakute, Aichi 480-1192, Japan, and Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Ohno
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, Toyota Physical and Chemical Research Institute, Nagakute, Aichi 480-1192, Japan, and Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan.
authors.forename: Keiji
authors.initials: K
authors.lastname: Morokuma