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As an emerging field, MS-based proteomics still requires software tools for efficiently storing and accessing experimental data. In this work, we focus on the management of LC-MS data, which are typically made available in standard…
The present work encompasses an investigation of the adsorption properties of small dimer species onto a zigzag single walled carbon nanotube (ZNT for short). To perform this analysis we have considered the zigzag (8, 0) system with a…
Thick adhesive layers have potential structural application in ship construction for the joining of a composite superstructure to a steel hull. The purpose of this study is to develop a mechanics model for the adhesive fracture of such lap…
Body-Centred Cubic (BCC) lattices with twinned meta-crystal architecture inspired by the strengthening of bulk metals have significantly improved mechanical performance; however, their deformation behaviour and underlying strengthening…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
We introduce a new jet clustering algorithm named SIFT (Scale-Invariant Filtered Tree) that maintains the resolution of substructure for collimated decay products at large boosts. The scale-invariant measure combines properties of kT and…
This paper proposes small tree-width graph decomposition computational protein design CFN instances defined according to the model [1] with protocol defined by Simononcini et al [2] . The proteins used in the benchmark have been selected in…
We consider a periodic lattice structure in $d=2$ or $3$ dimensions with unit cell comprising $Z$ thin elastic members emanating from a similarly situated central node. A general theoretical approach provides an algebraic formula for the…
Advances in manufacturing techniques may now realize virtually any imaginable microstructures, paving the way for architected materials with properties beyond those found in nature. This has lead to a quest for closing gaps in…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
Heavy-light mesons, heavy quarkonium and doubly heavy baryons are briefly discussed. Effective field theories (EFTs) of QCD based on the heavy quark mass expansion 1/m_Q provide a unified framework to describe all three systems. They…
This study examines the mechanical behavior of a novel class of mechanical metamaterials alternating pentamode lattices and stiffening plates. The unit cell of such lattices consists of a sub-lattice of the face cubic-centered unit cell…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
One of the most interesting tools that have recently entered the data science toolbox is topological data analysis (TDA). With the explosion of available data sizes and dimensions, identifying and extracting the underlying structure of a…
Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…
The development of Additive Manufacturing (AM) for the fabrication of metallic parts allows structures to be directly manufactured from 3D models. The Electron Beam Melting (EBM) technology is an example of AM technologies that enables the…
Production data centers operate under various workload sizes ranging from latency-sensitive mice flows to long-lived elephant flows. However, the predominant load balancing scheme in data center networks, equal-cost multi-path (ECMP), is…
Electrical resistivity tomography is a suitable technique for non-invasive monitoring of municipal solid waste landfills, but accurate sensitivity analysis is necessary to evaluate the effectiveness and reliability of geoelectrical…