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High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
One of the most promising approaches for complex technical systems analysis employs ensemble methods of classification. Ensemble methods enable to build a reliable decision rules for feature space classification in the presence of many…
Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…
Tellurium (Te) is an intrinsically p-type doped narrow bandgap semiconductor with excellent electrical conductivity and low thermal conductivity. Bulk trigonal Te has been theoretically predicted and experimentally demonstrated to be an…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
This paper combines a techno-economic energy system model with an econometric model to maximise electricity price forecasting accuracy. The proposed combination model is tested on the German day-ahead wholesale electricity market. Our paper…
The technological exploitation of ferroelectricity in CMOS electron devices offers new design opportunities, but also significant challenges from an integration, optimization and modelling perspective. We here revisit the working principle…
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrate, with composition ScB$_3$C$_3$, exhibits high polarization…
Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…
Substitution of Cu for Ni in the Kondo lattice system CeNi$_2$Al$_3$ results in a simultaneous optimization of the three interdependent thermoelectric parameters: thermoelectric power, electrical and thermal conductivities, where the…
In this paper, we propose van del Waals heterostructure-based thermionic devices for the applications in cooling and power generation in the temperature range of 300 to 400 K. By using two-dimensional materials of low cross-plane thermal…
Beyond the conventional trial-and-error method, machine learning offers a great opportunity to accelerate the discovery of functional materials, but still often suffers from difficulties such as limited materials data and unbalanced…
Optimization of materials performance for specific applications often requires balancing multiple aspects of materials functionality. Even for the cases where generative physical model of material behavior is known and reliable, this often…
Motivated by applications to 3D printing, this paper presents two algorithms for calculating an ensemble of solutions to heat conduction problems. The ensemble average is the most likely temperature distribution and its variance gives an…
To cater the rapidly growing demand for electricity leading to the integration of renewable energy sources in power system. Due to intermittent nature of renewables, it also brings challenges for research community during the planning and…
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within…
Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
Thermoelectric coolers (TECs) offer a promising solution for direct cooling of local hotspots and active thermal management in advanced electronic systems. However, TECs present significant trade-offs among spatial cooling, heating and…
The thermal subsystem of the Mars Express (MEX) spacecraft keeps the on-board equipment within its pre-defined operating temperatures range. To plan and optimize the scientific operations of MEX, its operators need to estimate in advance,…