Generative Model for Constructing Reaction Path from Initial to Final States.

Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even generating an initial guess of these paths can be difficult for humans. This paper presents an innovative approach that utilizes neural networks to generate initial guesses for reaction pathways based on the initial state and learning from a database of low-energy transition paths.

New crystalline complex metal oxides created by unit-synthesis and their catalysis based on porous and redox properties.

The development of new complex metal oxides having structural complexity suitable for solid-state catalysis is of great importance in fundamental catalysis research and practical applications. However, examples of these materials are rare. Herein, we report two types of crystalline complex metal oxides with new structures and their catalytic properties.