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Fundamental understanding of macroscopic properties of polymer nanocomposites (PNCs) remains difficult due to the complex interplay of microscopic dynamics and structure, namely interfacial layer relaxations and three-dimensional…
The recently reported experimental optical spectra of double-walled carbon nanotubes exhibit more peaks than it could be expected based on the layers alone. The appearance of excess peaks has been attributed to the interlayer interaction.…
Large multidimensionality of high-throughput datasets pertaining to cell signaling and gene regulation renders it difficult to extract mechanisms underlying the complex kinetics involving various biochemical compounds (e.g., proteins,…
If design principles for controlling quantum interference in single molecules could be elucidated and verified, then this will lay the foundations for exploiting such effects in nanoscale devices and thin-film materials.When the core of a…
It is well-known that the formation of discrete electron levels strongly influences the pairing in metallic nanograins. Here we focus on another effect of quantum confinement in superconducting grains that was not studied previously, i.e.,…
The impact of nanoparticles (NPs) comprised of atoms with covalent bonding is investigated numerically and theoretically. We use recent models of covalent bonding of carbon atoms and elaborate a numerical model of amorphous carbon (a-C)…
Understanding how monomeric proteins fold under in vitro conditions is crucial to describing their functions in the cellular context. Significant advances both in theory and experiments have resulted in a conceptual framework for describing…
Protein nanoparticles play pivotal roles in many areas of bionanotechnology, including drug delivery, vaccination and diagnostics. These technologies require control over the distinct particle morphologies that protein nanocontainers can…
We examine the qualitative features of parton production through materialization in heavy-ion collisions within perturbative QCD, and estimate the magnitude of the resulting parton density created during the early stage of the collisions.…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
Recent experiments have identified peptides with adhesion affinity for GaAs and Si surfaces. Here we use all-atom Monte Carlo (MC) simulations with implicit solvent to investigate the behavior in aqueous solution of four such peptides, all…
This paper investigates the transverse momentum broadening effect for electromagnetic production of dileptons in ultra-peripheral heavy ion collisions accompanied by nuclear dissociation. The electromagnetic dissociation probability of…
The classical approach to protein folding inspired by statistical mechanics avoids the high dimensional structure of the conformation space by using effective coordinates. Here we introduce a network approach to capture the statistical…
It is well understood that subnuclear fluctuations in the initial state of heavy-ion collisions have an important impact on the creation of long-range correlations in the transverse plane. This is also true for the creation of particle…
The structures of fibre networks can vary greatly due to fibre interactions during formation. We have modified the steps of generating Mikado networks to create two new model classes by altering the spatial distribution and relative…
Spatially proximate amino acids in a protein tend to coevolve. A protein's three-dimensional (3D) structure hence leaves an echo of correlations in the evolutionary record. Reverse engineering 3D structures from such correlations is an open…
Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers. It is well-established that the accuracy of a computational…
Compound-protein pairs dominate FDA-approved drug-target pairs and the prediction of compound-protein affinity and contact (CPAC) could help accelerate drug discovery. In this study we consider proteins as multi-modal data including 1D…
Structure of polymer electrolytes membranes, e.g., Nafion, inside fuel cell catalyst layers has significant impact on the electrochemical activity and transport phenomena that determine cell performance. In those regions, Nafion can be…