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This Special Issue focuses on computational detailed studies (simulation, modeling, and calculations) of the structures, main properties, and peculiarities of the various nanomaterials (nanocrystals, nanoparticles, nanolayers, nanofibers, nanotubes, etc.) based on various elements, including organic and biological components, such as amino acids and peptides. For many practical applications in nanoelectronics., such materials as ferroelectrics and ferromagnetics, having switching parameters (polarization, magnetization), are highly requested, and simulation of dynamics and kinetics of their switching are a very important task. An important task for these studies is computer modeling and computational research of the properties on the various composites of the other nanostructures with polymeric ferroelectrics and with different graphene-like 2-dimensional structures. A wide range of contemporary computational methods and software are used in all these studies.

single nanowires --- silicon --- dual shells --- off-resonance --- absorption --- photocurrent --- magnetism --- transition-metal oxide clusters --- DFT calculations --- structure --- electronic properties --- LGD theory --- polarization --- nanoscale ferroelectrics --- kinetics --- homogeneous switching --- computer simulation --- fitting --- diphenylalanine --- peptide nanotubes --- self-assembly --- water molecules --- DFT --- molecular modelling --- semi-empirical methods --- chirality --- Ir-modified MoS2 --- decomposition components of SF6 --- adsorption and sensing --- atomistic simulation --- core–shell bi-magnetic nanoparticles --- Monte Carlo simulation --- interfacial exchange --- terahertz --- graphene --- plasmons --- Drude absorption --- polarization conversion --- yield surface --- plastic flow --- crystal plasticity --- polycrystalline aluminum --- dipeptides --- helical structures --- molecular modeling --- dipole moments --- tunnel junction --- machine learning --- III-nitride --- hydroxyapatite --- modeling --- density functional theory --- defects --- vacancies --- substitutions --- structural and optical properties --- band gap --- electronic density of states --- nanomaterials --- plasmon-induced transparency --- strontium titanate --- slow light --- iron doping --- hydroxyapatite bioceramics --- hybrid density functional --- X-ray absorption spectroscopy --- phenylalanine --- protein secondary structure --- optoelectronic devices --- nanostructured polymer film --- antireflection coating --- finite-difference time-domain method --- ferroelectrics --- heterostructures --- domains --- negative capacitance