Molecular clusters are ubiquitous constituents of the ambient atmosphere, that can grow into
larger sizes forming new aerosol particles. The formation and growth of small clusters into …

Aerosol particles are important for our global climate, but the mechanisms and especially the
relative importance of various vapors for new particles formation (NPF) remain uncertain …

Motivation Root mean square deviation (RMSD) is one of the most useful and
straightforward features for structural comparison between different conformations of the …

Rare-earth and actinide complexes are critical for a wealth of clean-energy applications.
Three-dimensional (3D) structural generation and prediction for these organometallic …

We present an efficient computational protocol for robust transition state localization that can
be routinely applied to complex (organometallic) reactions. The capabilities of the …

Acid–base molecular clusters are an important stage in atmospheric new particle formation.
While such clusters are most likely multicomponent in nature, there are very few reports on …

Studying large atmospheric molecular clusters is needed to understand the transition
between clusters and aerosol particles. In this work, we studied the (SA) n (AM) n clusters …

We studied the configurational sampling of noncovalently bonded molecular clusters
relevant to the atmosphere. In this article, we discuss possible approaches to searching for …

Subnano surface-supported catalytic clusters can be generally characterized by many low-
energy isomers accessible at elevated temperatures of catalysis. The most stable isomer …

We explored the hypothesis that on the nanoscale level, acids and bases might exhibit
different behavior than in bulk solution. Our study system consisted of sulfuric acid, formic …