Fueled by advances in hardware and algorithm design, large-scale automated explorations
of chemical reaction space have become possible. Here, we present our approach to an …

Gaussian process regression has recently been explored as an alternative to standard
surrogate models in molecular equilibrium geometry optimization. In particular, the gradient …

Steady states are invaluable in the study of dynamical systems. High-dimensional dynamical
systems, due to separation of time scales, often evolve toward a lower dimensional manifold …

The reaction path is an important concept of theoretical chemistry. We use a projection
operator for the following of the Newton trajectory (NT) along the reaction valley of the …

The reaction path is a central subject in theoretical chemistry. It is a pathway imagined on
the potential energy surface (PES). It provides a one-dimensional description of a chemical …

A core idea in the context of mechanochemistry is that applying an external tensile force
along a reaction coordinate should enhance the chemical reaction of interest. Here, we …

The theoretical description of a chemical process resulting from the application of
mechanical or catalytical stress to a molecule is performed by the generation of an effective …

The distinguished coordinate path and the reduced gradient following path or its equivalent
formulation, the Newton trajectory, are analyzed and unified using the theory of calculus of …

The gradient extremals can be taken as a representation of reaction paths. We prove that
this type of curve possesses a variational nature. We report the conditions such that these …

Abstract The Valley-Ridge inflection (VRI) points are related to the branching of a reaction
valley or reaction channel. These points are a special class of points of the potential energy …