Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …

High-resolution atomic force microscopy (AFM) and scanning tunneling microscopy (STM)
imaging with functionalized tips is well established, but a detailed understanding of the …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

We have developed an efficient simulation tool'GOLLUM'for the computation of electrical,
spin and thermal transport characteristics of complex nanostructures. The new multi-scale …

Topological band theory predicts that a topological electronic phase transition between two
insulators must proceed via closure of the electronic gap. Here, we use this transition to …

We propose a machine-learning model, based on the random-forest method, to predict CO
adsorption in thiolate protected nanoclusters. Two phases of feature selection and training …

Tin adatoms on a Si (111) substrate with a one-third monolayer coverage form a two-
dimensional triangular lattice with one unpaired electron per site. These electrons order into …

The synthesis of polycyclic aromatic hydrocarbons containing various non-benzenoid rings
remains a big challenge facing contemporary organic chemistry despite a considerable …

Structural defects in the molybdenum disulfide (MoS2) monolayer are widely known for
strongly altering its properties. Therefore, a deep understanding of these structural defects …