Related papers: Finding the Right Bricks for Molecular Lego: A Dat…

The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…

We introduce MOSCITO (MOlecular Dynamics Subspace Clustering with Temporal Observance), a subspace clustering for molecular dynamics data. MOSCITO groups those timesteps of a molecular dynamics trajectory together into clusters in which the…

A challenge of molecular self-assembly is to understand how to design particles that self-assemble into a desired structure and not any of a potentially large number of undesired structures. Here we use simulation to show that a strategy of…

Single-molecule localization microscopy generates point clouds corresponding to fluorophore localizations. Spatial cluster identification and analysis of these point clouds are crucial for extracting insights about molecular organization.…

Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…

Any architecture for practical quantum computing must be scalable. An attractive approach is to create multiple cores, computing regions of fixed size that are well-spaced but interlinked with communication channels. This exploded…

We put forward a new proposal of designing charge-based logic devices considering a cyclic molecule that can be programmed and re-programmed for different functional logical operations and suitably engineered for data storage as well. The…

The project aims to explore a novel way to design and produce cellular materials with good energy absorption and recoverability properties. Spinodoid structures offer an alternative to engineering structures such as honeycombs and foam with…

This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…

The number of accidents and health diseases which are increasing at an alarming rate are resulting in a huge increase in the demand for blood. There is a necessity for the organized analysis of the blood donor database or blood banks…

We summarize semiclassical modeling methods, including drift-diffusion, kinetic transport equation and Monte Carlo simulation approaches, utilized in studies of spin dynamics and transport in semiconductor structures. As a review of the…

Despite the de-facto technological uniformity fostered by the cloud and edge computing paradigms, resource fragmentation across isolated clusters hinders the dynamism in application placement, leading to suboptimal performance and…

The separability of clusters is one of the most desired properties in clustering. There is a wide range of settings in which different clusterings of the same data set appear. We are interested in applications where there is a need for an…

Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…

Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…

Data clustering is an instrumental tool in the area of energy resource management. One problem with conventional clustering is that it does not take the final use of the clustered data into account, which may lead to a very suboptimal use…

The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures, produced through…

Particle storage rings are a rich application domain for online optimization algorithms. The Cornell Electron Storage Ring (CESR) has hundreds of independently powered magnets, making it a high-dimensional test-problem for algorithmic…

A major hindrance to studies of microbial diversity has been that the vast majority of microbes cannot be cultured in the laboratory and thus are not amenable to traditional methods of characterization. Environmental shotgun sequencing…

Charge transport in organic semiconductors is notoriously extremely sensitive to the presence of disorder, both internal and external (i.e. related to the interactions with the dielectric layer), especially for n-type materials. Internal…