Aerosols significantly influence atmospheric processes such as cloud nucleation,
heterogeneous chemistry, and heavy‐metal transport in the troposphere. The chemical and …

The computational study of the formation and growth of atmospheric aerosols requires an
accurate Gibbs free energy surface, which can be obtained from gas phase electronic …

The role of atmospheric aerosols on climate change is one of the biggest uncertainties in
most global climate models. Organic aerosols have been identified as potential cloud …

We present a systematic study of two widely used material structure prediction methods, the
Genetic Algorithm and Basin Hopping approaches to global optimization, in a search for the …

The fabrication of nanomaterials involves self-ordering processes of functional molecules on
inorganic surfaces. To obtain specific molecular arrangements, a common strategy is to …

Ethyl pyruvate on a pristine Pt (111) surface in submonolayer coverage neither forms regular
superstructures nor a completely random distribution. Instead, a random, widely scattered …

For pure, neutral, isolated molecular clusters,(H2O) 17 marks the transition from structures
with all water molecules on the cluster surface to water self-hydration, ie, cluster structures …

Computational chemistry could only deal with small, isolated molecules. For these, local
optimizations from guessed starting structures were sufficient. These starting structures …

We present a general molecular framework assembly algorithm that takes a largely arbitrary
molecular fragment database and a user-supplied target template graph as input. Automatic …

The structure and chemical composition are the key parameters influencing the properties of
organic thin films deposited on inorganic substrates. Such films often display structures that …