Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

The metadynamics or hills method is a relatively new molecular dynamics technique aimed
to enhance the sampling of separated regions in phase space and map out the underlying …

We introduce a powerful method for exploring the properties of the multidimensional free
energy surfaces (FESs) of complex many-body systems by means of coarse-grained non …

This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …

We present an efficient method for computing the transition pathways, free energy barriers,
and transition rates in complex systems with relatively smooth energy landscapes. The …

In this chapter we present the foundations and methodology of transition path sampling
comprehensively, including details important for its implementation. We first discuss the …

The authors present a new method for searching low free energy paths in complex
molecular systems at finite temperature. They introduce two variables that are able to …

A theoretical framework is developed for the calculation of rate constants by sampling
connected pathways composed of local minima and transition states that link them together …

A method is presented for the study of rare events such as conformational changes arising in
activated processes whose reaction coordinate is not known beforehand and for which the …

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 …