Aggregates article 8 Hydrogen bonds 6 conformation 6 Charge regulation 4 Classical molecular dynamics 4 Classical potentials 4 Dipole moment 4 Empirical force fields 4 Generalized gradient approximation level 4 Isomerization 4 Isomers 4 Local pH 4 Melting 4 Minimum-energy structures 4 Molecular dynamics 4 Nanoparticles 4 Pre-melting transition 4 Responsive surfaces 4 Static polarizabilities 4 Thermal fluctuations 4 chemical interaction 4 chemical structure 4 electricity 4 hydrophobicity 4 micelle 4 oxidation reduction reaction 4 pH 4 polyelectrolyte 4 priority journal 4