We review the current state of research on glasses, discussing the theoretical background
and computational models employed to describe them. This article focuses on the use of the …

The effect of the molar volume on the mechanical properties of three polymers is computed
using molecular mechanics. It is demonstrated that elastic properties significantly depend on …

One of the most challenging and frequently arising problems in many areas of science is to
find solutions of a system of multivariate nonlinear equations. There are several numerical …

In this work we develop, test, and implement a methodology that is able to perform, in an
automated manner,“lumping” of a high-dimensional, discrete dynamical system onto a lower …

Locating the stationary points of a real-valued multivariate potential energy function is an
important problem in many areas of science. This task generally amounts to solving …

Sampling the stationary points of a complicated potential energy landscape is a challenging
problem. Here, we introduce a sampling method based on relaxation from stationary points …

In this work we propose a methodology for improving dynamical sampling in molecular
simulations via temperature acceleration. The proposed approach combines the novel …

An alternative graphical representation of the potential energy landscape (PEL) has been
developed and applied to a binary Lennard-Jones glassy system, providing insight into the …

Trajectories of a long‐chain atactic polystyrene system, obtained from long Molecular
Dynamics simulations in the glassy state, are mapped onto a time series of inherent …

Many physicochemical, materials, and biological systems whose dynamics is too slow to be
addressed via conventional molecular dynamics (MD) simulations can be considered as …