We first test the performance of DOSnet for adsorption energy prediction for each individual adsorbate with the computed DOS as the input (Fig.2). We used the same hyperparameters across all the adsorbates. From fivefold cross-validation, the weighted average of the MAE across the adsorbates is...
negative electrode, which exhibits a specific capacitance of 262.3 F g(-1) at a current density of 1 A g(-1), provides a maximum energy density of 58.6 Wh kg(-1) at a power density of 801.0 W Kg(-1), and satisfies the reversibility with a cycling efficiency of 95.0% after 5000 ...
At the core of DFT lies an energy (cost) functional in terms of these density distributions. Of fundamental interest in physics are the density distributions with lowest energy (ground states and equilibria), obtained from minimising the energy over all permissible spatially varying densities. DFT ...
The eight transition states associated with hydrogen abstraction from 2-butanone. Numbers correspond to the length of the forming bond and dihedral angle for the highlighted atoms. Carbon, hydrogen and oxygen are shown in gray, white and red, respectively.Source: Reproduced from I. Konstantinov, S...
This paper addresses uncertainty quantification in manually created 3D geological models of complex regions with sparse data, crucial for e.g. safety and e
(solar, wind, tidal, etc.) can alleviate these problems effectively, but because of the intermittent nature of renewable energy, it is not conducive to effective grid supply, so there is an urgent need for safe and reliable energy storage devices to store energy [1]. Rechargeable battery ...
of materials. The testing procedures employed specialized equipment for each type of analysis. Thermal stability was assessed via Thermogravimetric Analysis (TGA) using a model named Diamond from the Perkin Elmer company apparatus (Waltham, Massachusetts, United States), whereas thermal transitions were ...
We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen–Cooper–Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we perform electr
such as correlated states32, unconventional superconductivity33, and higher-order band topology34. Traditionally, it is challenging to perform computationally demanding DFT calculations on large Moiré structures. However, this challenge could be largely overcome by DeepH-E3. One may train the neural ne...
1. A multi-functional, high-energy-density fuel additive (HEDFA) to be mixed with a base fuel in a ratio ranging between one part of additive to 5,000 parts of base fuel, to one part of additive to 50 parts of base fuel to create a desired blended fuel, said HEDFA comprising: at...