相关论文: Integrating electronic structure into generative m…
Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
Harnessing the wave-nature of charge carriers in solid state devices, electron optics investigates and exploits coherent phenomena, in analogy with optics and photonics. Typically, this requires complex electronic devices leveraging…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
Interdisciplinary collaboration in battery science is required for rapid evaluation of better compositions and materials. However, diverging domain vocabulary and non-compatible experimental results slow down cooperation. We critically…
Programmable structures are systems whose undeformed geometries and material property distributions are deliberately designed to achieve prescribed deformed configurations under specific loading conditions. Inflatable structures are a…
Conjugated polymers are experiencing a surge of renewed interest due to their promising applications in various organic electronic devices. These include organic light-emitting diodes (OLEDs), field-effect transistors (FETs), and organic…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Generative models based on generative adversarial networks (GANs) and variational autoencoders (VAEs) have been widely studied in the fields of image generation, speech generation, and drug discovery, but, only a few studies have focused on…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…
Generative model for 2D materials has shown significant promise in accelerating the material discovery process. The stability and performance of these materials are strongly influenced by their underlying symmetry. However, existing…
The rising demand for high-performing batteries requires new technological concepts. To facilitate fast charge and discharge, hierarchically structured electrodes offer short diffusion paths in the active material. However, there are still…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…
Porous flow-through electrodes are used as the core reactive component across electrochemical technologies. Controlling the fluid flow, species transport, and reactive environment is critical to attaining high performance. However,…
Thin films are gaining ground in photonics and optoelectronics, promising improvements in their efficiency and functionality as well as decreased material usage as compared to bulk technologies. However, proliferation of thin films would…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…
Charge carrier mobility and recombination determine the performance of many opto-electronic devices such as solar cells, sensors and light-emitting diodes. Understanding how these parameters change as a function of material choice, charge…
The development of new battery materials, particularly novel cathode chemistries, is essential for enabling next generation energy storage technologies. In this work, we employ a multi-fidelity screening protocol combining the Energy-GNoME…
Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…