Computer simulations of molecular processes such as nucleation in first-order phase
transitions or the folding of a protein are often complicated by widely disparate time scales …

The outstanding challenges in computer simulations of biological macromolecules are
related to their complexity. Part of the complexity of biological systems concerns their …

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 …

Nanotechnology is a progressive research and development topic with large amounts of
venture capital and government funding being invested worldwide. Nano mechanics, in …

The series Advances in Polymer Science presents critical reviews of the present and future
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …

In a recent article [J. Chem. Phys. 2015, 143, 094106], we introduced a novel graph-based
sampling scheme which can be used to generate chemical reaction paths in many-atom …

Automatically generating chemical reaction pathways is a significant computational
challenge, particularly in the case where a given chemical system can exhibit multiple …

We present a theoretical study of intersystem crossing (ISC) in acrolein and ketene with the
Ehrenfest method that can describe a superposition of singlet and triplet states. Our …

We provide an approach to sample rare events during classical ab initio molecular dynamics
and quantum wavepacket dynamics. For classical AIMD, a set of fictitious degrees of …

We present fully reactive interatomic potentials for systems containing gold, sulfur, carbon,
and hydrogen, employing the ReaxFF formalism. The potential is designed especially for …