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Trajectory clustering is an important operation of knowledge discovery from mobility data. Especially nowadays, the need for performing advanced analytic operations over massively produced data, such as mobility traces, in efficient and…
Lossy compression is widely used to reduce storage and I/O costs for large-scale particle datasets in scientific applications such as cosmology, molecular dynamics, and fluid dynamics, where clustering structures (e.g., single-linkage or…
Distributed systems store data objects redundantly to balance the data access load over multiple nodes. Load balancing performance depends mainly on 1) the level of storage redundancy and 2) the assignment of data objects to storage nodes.…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…
There is compelling evidence that charge carriers in organic semiconductors (OSs) self-localize in nano-scale space because of dynamic disorder. Yet, some OSs, in particular recently emerged high-mobility organic molecular crystals, feature…
Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Conventionally, high-throughput computational materials searches start from an input set of bulk compounds extracted from material databases, and this set is screened for candidate materials for specific applications. In contrast, many…
This paper optimizes the configuration of large-scale data centers toward cost-effective, reliable and sustainable cloud supply chains. The problem involves placing incoming racks of servers within a data center to maximize demand coverage…
The linked cell list algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation in OPVs is challenging because accurate models must include…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
In this paper, we incorporate processing into the data driven property modeling of Li-based spinel battery materials. When considering spinel compounds of the form LiMe2O4 with Me as a metal or metals, there are 125,000 possible…
Clustering analysis is one of the critical tasks in machine learning. Traditionally, clustering has been an independent task, separate from outlier detection. Due to the fact that the performance of clustering can be significantly eroded by…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
Component Based Software Engineering (CBSE) has played a very important role for building larger software systems The current practices of software industry demands development of a software within time and budget which is highly…
Molecular docking is an important tool for structure-based drug design, accelerating the efficiency of drug development. Complex and dynamic binding processes between proteins and small molecules require searching and sampling over a wide…