Related papers: Informatics-Driven Selection of Polymers for Fuel-…
The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…
Cold-chain storage limits access to insulin for hundreds of millions of people; a thermally protective patch polymer could help, but the design space is too large for exhaustive experiment. Starting from that problem, we narrow to an…
Identifying potential drug targets using metabolic modeling requires integrating multiple modeling methods and heterogenous biological datasets, which can be challenging without sophisticated tools. We developed COMO, a user-friendly…
With the advances in materials and integration of electronics and thermoelectrics, the demand for novel crystalline materials with ultimate high/low thermal conductivity is increasing. However, search for optimal thermal materials is…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
The primary target of this paper is to present novel compounds in view of their possible use as oxidizers in propulsion applications using molecular modeling calculations and supersonic flow simulations. Carbon-based heterocyclic compounds…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
The integration of silicon photonics (SiPh) and phase change materials (PCMs) has created a unique opportunity to realize adaptable and reconfigurable photonic systems. In particular, the nonvolatile programmability in PCMs has made them a…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Most polymers are long-lasting and produced from monomers derived from fossil fuel sources. Bio-based and/or biodegradable plastics have been proposed as a sustainable alternative. Amongst those available, polyhydroxyalkanoate (PHA) shows…
Focusing electromagnetic energy to sub-wavelength dimensions has become an increasingly active field of research for a variety of applications such as Heat Assisted Magnetic Recording (HAMR), nanolithography, and nanoscale optical…
Conjugated polymer-based organic electrochemical transistors (OECTs) are being studied for applications ranging from biochemical sensing to neural interfaces. While new conjugated polymers are being developed that can interface digital…
Recently, chalcogenide glass based phase change materials (PCMs) have shown utility as a tuning material for a range of nanophotonic devices. Owing to their low loss, ultrafast switching speeds and wide waveband operation, PCMs are…
Polyethylene naphthalate (PEN) foils have been demonstrated as a wavelength shifter suitable for operation in liquid argon. At the same time, wavelength shifting efficiency of technical grades of PEN, commercially available on the market,…
AMBER (NA66) is a fixed-target facility at the M2 beam line of CERN SPS, which performs worldwide unique research on the internal structure and the excitation spectrum of hadrons. The approved first phase of the experiment focuses on three…
Nanostructures of conventional metals offer manipulation of light at the nanoscale but are limited to static behavior due to their fixed material properties. To develop the next frontier of dynamic nanooptics and metasurfaces, we utilize…
The morphology and the chemical characteristics of graphene nanoplatelets are important parameters to define the potential of these particles in various applications. In this paper we firstly conducted a market analysis to identify…
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS) to generate over 7 million ROP polymers…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
From raindrops to planets, the scattering of electromagnetic fields introduces exciting phenomena that can be utilized for display devices. Here, we designed an electrochromic nanoparticle on mirror (eNPoM) structure with core-shell…