Density Functional Theory

Rapid advances in applying artificial intelligence to simulations in physics and chemistry have some people questioning whether we will even need quantum computers at all.

There are still longevity problems, but things continue to get better.

Prof. Polshettiwar's group at Tata Institute of Fundamental Research (TIFR), Mumbai has developed a novel "plasmonic reduction catalyst stable in air," defying the common instability of reduction catalysts in the presence of air. The catalyst merges platinum-doped ruthenium clusters, with "plasmonic black gold." This black gold efficiently harvests visible light and generates numerous hot spots due to plasmonic…

Immigration to and living on Mars have long been depicted in science fiction. But before that dream turns into reality, there is a hurdle humans have to overcome—the lack of chemicals such as oxygen essential for long-term survival on the planet. However, the recent discovery of water activity on Mars is promising.

N-heterocyclic carbenes (NHCs) are small, reactive ring molecules that bond well with metallic surfaces, and which over the past few years have attracted a great deal of interest in the field of the stable chemical modification of metallic surfaces. One property—discovered at the University of Münster in Germany a few years ago—is the ability that certain NHC derivatives have, not only to anchor themselves to…

The bioactivity of most near-infrared II (NIRII) fluorophores are limited, thereby conflicting the achievement of strong fluorescence and high catalytic activities, due to a lack of free electrons in the method.

Liquid crystal displays, touchscreens, and many solar cells rely on thin-film crystalline materials that are both electrically conductive and optically transparent. But the material most widely used in these applications, indium tin oxide (ITO), is brittle and susceptible to cracking.

LK-99 is the name of the material that is being hotly debated around the world these days: A Korean research group published results at the end of July 2023 on the preprint server arXiv suggesting that it could be a superconductor even at room temperature and normal atmospheric pressure. Superconductors known to date retain their properties only when either cooled to very low temperatures or subjected to extremely…

Using the full capabilities of the Quantinuum H1-1 quantum computer, researchers from the Department of Energy's Oak Ridge National Laboratory not only demonstrated best practices for scientific computing on current quantum systems but also produced an intriguing scientific result.

Unlocking the potential of laboratory-crafted DNA, known as synthetic DNA, holds the key to groundbreaking advancements across multiple domains, according to quantum biologists from the University of Surrey.

A team of researchers led by Rensselaer Polytechnic Institute's Trevor David Rhone, assistant professor in the Department of Physics, Applied Physics, and Astronomy, has identified novel van der Waals (vdW) magnets using cutting-edge tools in artificial intelligence (AI). In particular, the team identified transition metal halide vdW materials with large magnetic moments that are predicted to be chemically stable…

A porous organic crystal readily and reversibly adsorbs water, with dehydration occurring well below the freezing point of water, which could be seen by a change in colour.

A single-element ferroelectric state is observed in a black phosphorus-like bismuth layer, in which the ordered charge transfer and the regular atom distortion between sublattices happen simultaneously and ferroelectric switching is further visualized experimentally.

Conditions mapped through simulations on DOE and TACC supercomputers for predicting polarons in 2D materials

In organic solar cells, carbon-based polymers convert light into charges that are passed to an acceptor. This type of material has great potential, but to unlock this, a better understanding is needed of the way in which charges are produced and transported along the polymers.

A team from China published new work on rechargeable aluminum batteries in Energy Material Advances.

The rapid growth of plastic waste is an ever-growing environmental and energy challenge. Selectively converting waste plastics to naphtha, a main feedstock for ethylene and the plastic industry, shows high potential to partially replace petroleum-route naphtha and alleviate global net carbon emissions.

Recently, a research team led by Prof. Yang Shangfeng from the University of Sciences and Technology of China (USTC) of the Chinese Academy of Sciences (CAS) synthesized La@C81N, a type of monometallic endohedral azafullerene (MEAF) for the first time, providing a new way to modulate the electronic properties of metallic endohedral fullerenes through skeletal modifications of the carbon cage. Their work was…

As semiconductor devices become ever smaller, researchers are exploring two-dimensional (2D) materials for potential applications in transistors and optoelectronics. Controlling the flow of electricity and heat through these materials is key to their functionality, but first we need to understand the details of those behaviors at atomic scales.

In recent years, many physicists and material scientists have been studying superconductors, materials that can conduct direct current electricity without energy loss when cooled under a particular temperature. These materials could have numerous valuable applications, for instance generating energy for imaging machines (e.g., MRI scanners), trains, and other technological systems.