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Category: chemistry

World’s largest quantum circuit simulation for quantum chemistry achieved on 1,024 GPUs

A joint research team between the Center for Quantum Information and Quantum Biology (QIQB) at The University of Osaka and Fixstars Corporation has demonstrated one of the world’s largest classical simulations of iterative quantum phase estimation (IQPE) circuits for quantum chemistry on up to 1,024 GPUs, surpassing the previous 40-qubit limit. The result expands the scale of molecular systems available for the development and validation of quantum algorithms for future fault-tolerant quantum computers, supporting progress toward industrial applications in drug discovery and materials development.

The paper was presented at NVIDIA GTC 2026, held in San Jose, California, March 16–19, 2026.

Overcoming unresolved challenges in drug discovery and developing new materials to address climate change will require advanced quantum chemical calculations beyond the reach of current technology. Against this backdrop, fault-tolerant quantum computers (FTQC) are widely anticipated as a key enabling technology, making it increasingly important to develop and validate, ahead of their deployment, the quantum algorithms that will eventually run on such systems.

Stretching metals can tune catalysis: A new method predicts energy shifts

Heterogeneous catalysis—in which catalysts and reactants are of different phases, e.g., solid and gas—is important to many industrial processes and often involves solid metal as the catalyst. Ammonia synthesis, catalytic converters for automobile exhaust, methanol synthesis, carbon dioxide reduction, and hydrogen production are examples of such metal-catalyzed heterogeneous catalysis.

The electronic structure of metal surfaces governs the adsorption of reactants and intermediates, and thus the catalytic activity. For this reason, strain engineering —which tunes the electronic structure of a metal catalyst by stretching or compressing its crystal lattice—has emerged as an important strategy for enhancing catalytic performance. Unfortunately, scientists have not been able to quantify how metal strain influences adsorption energies and reaction barriers across different metal catalysts, thereby limiting the rational design of catalysts with desired properties.

To address this challenge, a research team from the Lanzhou Institute of Chemical Physics (LICP) of the Chinese Academy of Sciences has developed a method to predict how strain modifies adsorption energies and reaction barriers across diverse metal systems. The study is published in the journal Cell Reports Physical Science.

Cyclic catalysts use sunlight and air to regenerate during pharma ingredient synthesis

In chemical processes for producing pharmaceuticals, catalysts are a core technology that determines production speed and cost. However, until now, there has been a trade-off between “precise but disposable catalysts” and “reusable catalysts.” A KAIST research team has developed an eco-friendly catalytic technology that combines these two types, operating solely with light and air. This opens a pathway to producing pharmaceutical ingredients more cheaply and cleanly, with expected reductions in carbon emissions and environmental pollution. The study is published in the Journal of the American Chemical Society.

A research team led by Professor Sang Woo Han of the Department of Chemistry has succeeded in combining two different types of catalysts into one system. One is a silver (Ag)-based catalyst that operates in a solid state, and the other is an organic photocatalyst, DDQ (a substance that triggers chemical reactions upon absorbing light), which operates in solution.

By enabling these two catalysts to function together, the team made it possible to carry out previously difficult reactions more efficiently.

Quasi-liquid layer controls growth mechanisms of ice-like materials

Clathrate hydrates are crystalline structures formed at the bottom of seafloors, created by water molecules trapping methane, carbon dioxide or other molecules. While these materials are underutilized in technology, a University of Oklahoma researcher is helping scientists better understand them through a trailblazing study.

Alberto Striolo, a professor in OU’s Gallogly College of Engineering, co-authored an article published in the Proceedings of the National Academy of Sciences that addresses a key challenge toward utilizing hydrates: their slow growth rates. He and his fellow researchers have discovered an unusual interfacial layer on the hydrate that impacts its growth rate.

Striolo is the college’s Asahi Glass Chair in Chemical Engineering and Lloyd and Jane Austin Presidential Professor. He is also the director of the college’s Online Master of Science in Sustainability and the Materials Science and Engineering doctoral program.

Integrated strategy unlocks 29.76% efficiency for all-perovskite tandem solar cells

Two stacked layers comprise tandem solar cells (TSCs), with each subcell absorbing different wavelengths of sunlight, which makes TSCs more efficient than single-layer solar cells. All-perovskite TSCs hold great promise for next-generation photovoltaics, with a theoretical efficiency exceeding 40%. However, their practical performance is hampered by mismatched crystallization kinetics between their wide-bandgap (WBG) and narrow-bandgap (NBG) subcells, leading to phase segregation and defect accumulation.

To address this challenge, a research group led by Prof. Ge Ziyi and Prof. Liu Chang from the Ningbo Institute of Materials Technology and Engineering of the Chinese Academy of Sciences has developed an innovative colloidal chemistry strategy to enhance the performance of these TSCs, achieving a power conversion efficiency (PCE) of 29.76%. Their study is published in Joule.

The researchers designed a unified carboxylate-based modulator system using two graded carboxylate anions—tartrate (Ta-) and citrate (Cit-)—to precisely regulate the nucleation dynamics of the two subcells.

Extremely rare second-generation star discovered inside ancient relic dwarf galaxy

Discovered in the Pictor II dwarf galaxy, star PicII-503 has an extreme deficiency in iron—less than 1/40,000th of the sun. This signature makes it the clearest example of a star within a primordial system that preserves the chemical enrichment of the universe’s first stars. PicII-503 also has an extreme overabundance of carbon, providing the missing link to connect carbon-enhanced stars observed in the Milky Way halo to an origin in ancient dwarf galaxies.

Astronomers have discovered one of the most chemically primitive stars ever identified—an ancient stellar relic that preserves the chemical imprint of the very first stars in the universe. This star, named PicII-503, resides in the tiny, ultra-faint dwarf galaxy Pictor II. The discovery was enabled by the U.S. Department of Energy-fabricated Dark Energy Camera (DECam), mounted on the U.S. National Science Foundation Víctor M. Blanco 4-meter Telescope, at NSF Cerro Tololo Inter-American Observatory (CTIO) in Chile, a Program of NSF NOIRLab.

Pictor II is located in the constellation Pictor. It contains several thousand stars and is more than ten billion years old. PicII-503 lies on the outskirts of the galaxy, and it contains less iron than any other star ever measured outside of the Milky Way, while also having an extreme overabundance of carbon. These signatures unmistakably match those of carbon-enhanced stars found in the outer reaches of the Milky Way, whose origins have, until now, been a mystery.

Shrinking the carbon footprint of chemical manufacturing with lasers and solar radiation

Researchers have found a way to use solar energy to power a key chemical reaction that drives many manufacturing industries. This new method can significantly reduce the energy required to run these operations, eliminate harsh oxidizing byproducts and minimize carbon emissions.

Olefin epoxidation is not a process many are familiar with, but the epoxide chemicals it produces are the backbone of the textile, plastic, chemical and pharmaceutical industries. However, the current industry-standard process uses harsh peroxides to facilitate oxidation reactions, which are difficult to dispose of safely and emit carbon dioxide.

Water can be used as an oxidant instead of peroxides, but H2O bonds are difficult to break, requiring high-temperature conditions, making it highly energy-intensive and further contributing to CO2 emissions.

Reshaping gold leads to new electronic and optical properties

By changing the physical structure of gold at the nanoscale, researchers can drastically change how the material interacts with light—and, as a result, its electronic and optical properties. This is shown by a study from Umeå University published in Nature Communications.

Gold plays a crucial role in modern advanced technology thanks to its unique properties. New research now demonstrates that changing the material’s physical structure—its morphology—can fundamentally enhance both its electronic behavior and its ability to interact with light.

“This might make it possible to improve the efficiency of chemical reactions such as those used in hydrogen production or carbon capture,” says Tlek Tapani, one of the leading researchers behind the study and doctoral student at the Department of Physics.

Proton-trapping MNene transforms ammonia production for food security and economic growth

With a new electrochemical synthesis via an electrochemical nitrogen reduction reaction (NRR), achieving carbon-free ammonia production is closer to reality through work from Drs. Abdoulaye Djire and Perla Balbuena, chemical engineering professors at Texas A&M University, and graduate students David Kumar and Hao En Lai. A topic outlined in their recent paper published in the Journal of the American Chemical Society introduces NRR, which produces ammonia in a cleaner and simpler way by using renewable electricity.

The research branches off of the team’s previous work, where they looked further into enabling two-dimensional materials in renewable energy.

“The current process of making ammonia is energy intensive and emits a lot of carbon dioxide, so if you can make ammonia electrochemically, then you can avoid these two negative effects,” Djire said. “During the electrochemical NRR process, water provides the hydrogen atoms, which combine with nitrogen from the air to form ammonia, all powered by electricity.”

First carbon-enhanced metal-poor stars discovered in Milky Way’s companion

Using the Baryons Oscillation Spectroscopic Survey (BOSS) spectrograph, astronomers have discovered five new carbon-enhanced metal-poor stars in the Large Magellanic Cloud (LMC). This is the first time such stars have been identified in this galaxy. The discovery was reported in a paper published January 15 on the arXiv pre-print server.

Metal-poor stars are rare objects, as only a few thousand stars with iron abundances [Fe/H] below-2.0 have been discovered to date. Expanding the still-short list of metal-poor stars is of high importance for astronomers, as such objects have the potential to improve our knowledge of the chemical evolution of the universe.

Observations show that a significant fraction of these stars exhibit a large overabundance of carbon; therefore, they are known as carbon-enhanced metal-poor (CEMP) stars.

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