A procedure to automatically find the transition states (TSs) of a molecular system (MS) is
proposed. It has two components: high‐energy chemical dynamics simulations (CDS), and …

The determination of crystal structures and the solid-to-solid phase transition mechanisms
are two important and related subjects in material science. Here we develop an unbiased …

Energy landscapes and the closely related cost function landscapes have been recognized
in science, mathematics, and various other fields such as economics as being highly useful …

The design of future materials for biotechnological applications via deposition of molecules
on surfaces will require not only exquisite control of the deposition procedure, but of equal …

The presented program package, Conformational Analysis and Search Tool (CAST) allows
the accurate treatment of large and flexible (macro) molecular systems. For the …

We present new schemes to improve the convergence of an important global optimization
problem and to determine reaction pathways (RPs) between identified minima. Those …

The design of future materials for biotechnological applications via deposition of molecules
on surfaces will require not only exquisite control of the deposition procedure. Of equal …

Aim of the work In this work two different topics have been investigated. The first topic
comprises the implementation of new reaction pathway determining methods and the testing …

The precise and rapid exploration of transition states (TSs) is a major challenge when
studying atmospheric reactions due to their complexity. In this work, a Monte Carlo …