Ligands are the key to almost any strategy in the assembly of programmable nanocrystals
(or nanoparticles) and must be accurately considered in any predictive model. Hard Spheres …

Colloidal nanoparticles self-assemble into a variety of superstructures with distinctive
optical, structural, and electronic properties. These nanoparticles are usually stabilized by a …

Thermodynamic stability assessment of nanocrystal systems requires precise free energy
calculations. This study highlights the importance of meticulous control over various factors …

Spherically symmetric atom-centered descriptors of atomic environments have been widely
used for constructing potential or free energy surfaces of atomistic and colloidal systems and …

We present a detailed analysis of the interaction between two nanocrystals capped with
ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations …

Superlattices of nanoparticles coated by alkyl-chain ligands are usually prepared from a
stable solution by evaporation, therefore the pathway of superlattice self-assembly critically …

Body centered tetragonal (BCT) phases are structural intermediates between body centered
cubic (BCC) and face centered cubic (FCC) structures. However, BCC↔ FCC transitions …

We elucidate how nanocrystals “bond” to form ordered structures. For that purpose we
consider nanocrystal configurations consisting of regular polygons and polyhedra, which are …

We report the results of molecular dynamics simulations of the properties of a pseudo-atom
(united atom) model of dodecane thiol ligated 5-nm diameter gold nanoparticles (AuNPs) in …

Gold nanoparticles (NPs) with different surface functionalizations can selectively interact
with specific proteins, allowing a wide range of possible applications in biotechnology and …