This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometrical deformations in a system by pushing or pulling fragments defined in the system by an artificial force. In GRRM17, three different algorithms, that is, multicomponent algorithm (MC‐AFIR), single‐component algorithm (SC‐AFIR), and double‐sphere algorithm (DS‐AFIR), are available, where the MC‐AFIR was the only algorithm which has been available in the previous 2014 version. The MC‐AFIR does automated sampling of reaction pathways between two or more reactant molecules. The SC‐AFIR performs automated generation of global or semiglobal reaction path network. The DS‐AFIR finds a single path between given two structures. Exploration of minimum energy structures within the hypersurface in which two different electronic states degenerate, and an interface with the quantum mechanics/molecular mechanics method, are also described. A code termed SAFIRE will also be available, as a visualization software for complicated reaction path networks. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Based on the structure at 1.9 Å resolved OEC, which was published as PDBid=3ARC this year, the electronic structures of the CaMn4O5 cluster at S0, S1, and S2 states are examined under the geometry optimization of the mixed-valence CaMn4O5 cluster and water molecules. It is shown that optimizing geometry purifies the spin structures of four manganese atoms, easily determining their oxidation states. It is also shown that one of two water molecules is a substrate for the oxidation to yield the oxygen molecule.

An autocatalytic cycle was found in the mechanism of autoxidation of triethylborane using density functional theory calculations. The reaction starts with the generation of an ethyl radical via slow homolytic substitution. Fast radical propagation then takes place through a catalytic cycle in which the ethyl radical acts as a catalyst.

Prodrug activation strategy by utilizing the reaction between aryl azide and endogenous acrolein that is generally overproduced by cancer cells.