Using a Deep Neuronal Network model (DNN) trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion model (DNN-MBD). The DNN strategy bypasses the explicit Hirshfeld partitioning of the Kohn-Sham electron density required by MBD models to obtain the atom-in-molecules volumes used by ...
Published in Semiconductor Science and Technology
Controllable optical properties are important for optoelectronic applications. Recently, the two-dimensional MoSi2N4 monolayer was successfully synthesized by chemical vapor deposition, showing remarkable stability in the ambient condition. Motivated by this achievement, herein, we investigate the electronic and optical properties of MoSi2N4 monola...
Published in Journal of Physics: Condensed Matter
The fabrication, utilisation, and efficiency of quantum technology devices rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between particles make the complexity of related calculations grow exponentially with the system size. Here we explore a...
This is the training data for the machine learned interatomic potential in the associated publication
Published in Journal of biomolecular structure & dynamics
Different esters were found potential against microorganisms, and could be a better choice to solve the multidrug resistant (MDR) pathogenic global issue due to their improved biological and pharmacokinetic properties. In this view, several 4-t-butylbenzoyl uridine esters 4-15 with different aliphatic and aromatic groups were synthesized for antimi...
Published in Journal of Physics: Condensed Matter
First-principles band structure theory on the basis of the density functional theory (DFT) plays an essential role in the investigation of topological properties of weakly-correlated systems. DFT band structures show clear bulk band crossings for Weyl and Dirac semimetals, and surface band crossings for topological insulators and topological-crysta...
The functionality and performance of devices based on atomically thin two-dimensional (2D) materials strongly depends on the quality of the employed 2D material. Although molybdenum disulfide (MoS2) is an excellent candidate for future applications in nanoelectronics, MoS2 films have not yet reached the level of purity achieved in silicon technolog...
Published in Journal of Physics: Condensed Matter
Here, we study the thermoelectric properties of topological semimetal CoSi in the temperature range 300–800 K by using combined experimental and density functional theory (DFT) based methods. CoSi is synthesized using arc melting technique and the Rietveld refinement gives the lattice parameters of a = b = c = 4.445 Å. The measured values of Seebec...
Published in Frontiers in Ecology and Evolution
Effectively removal of air pollutants using adsorbents is one of the most important methods to purify the air. In this work, we proposed for the first time that PtN3-CNT is an effective adsorbent for air purification. Its air purification performance was studied by calculating the adsorption behaviors and electronic structures of 12 gas molecules, ...
Published in Journal of Physics: Condensed Matter
Noether’s theorem is familiar to most physicists due its fundamental role in linking the existence of conservation laws to the underlying symmetries of a physical system. Typically the systems are described in the particle-based context of classical mechanics or on the basis of field theory. We have recently shown (2021 Commun. Phys. 4 176) that No...
