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Global optimization-based approaches such as basin hopping28,29,30,31, evolutionary algorithms32 and random structure search33 offer principled approaches to comprehensively navigating the ambiguity of active phase. However, these methods usually rely on skillful parameter adjustments and predefined conditions, and face challenges in exploring the entire configuration space and dealing with amorphous structures. The graph theory-based algorithms34,35,36,37, which can enumerate configurations for a specific adsorbate coverage on the surface with graph isomorphism algorithms, even on an asymmetric one. Nevertheless, these methods can only study the adsorbate coverage effect on the surface because the graph representation is insensitive to three-dimensional information, making it unable to consider subsurface and bulk structure sampling. Other geometric-based methods38,39 also have been developed for determining surface adsorption sites but still face difficulties when dealing with non-uniform materials or embedding sites in subsurface.

Topology, independent of metrics or coordinates, presents a novel approach that could potentially offer a comprehensive traversal of structural complexity. Persistent homology, an emerging technique in the field of topological data analysis, bridges the topology and real geometry by capturing geometric structures over various spatial scales through filtration and persistence40. Through embedding geometric information into topological invariants, which are the properties of topological spaces that remain unchanged under specific continuous deformations, it allows the monitoring of the “birth,” “death,” and “persistence” of isolated components, loops, and cavities across all geometric scales using topological measurements. Topological persistence is usually represented by persistent barcodes, where different horizontal line segments or bars denote homology generators41. Persistent homology has been successfully employed to the feature representation for machine learning42,43, molecular science44,45, materials science46,47,48,49,50,51,52,53,54,55, and computational biology56,57. The successful application motivates us to explore its potential as a sampling algorithm due to its capability of characterizing material structures multidimensionally.

In this work, we introduce a topology-based automatic active phase exploration framework, enabling the thorough configuration sampling and efficient computation via MLFF. The core of this framework is a sampling algorithm (PH-SA) in which the persistent homology analysis is leveraged to detect the possible adsorption/embedding sites in space via a bottom-up approach. The PH-SA enables the exploration of interactions between surface, subsurface and even bulk phases with active species, without being limited by morphology and thus can be applied to periodical and amorphous structures. MLFF are then trained through transfer learning to enable rapid structural optimization of sampled configurations. Based on the energetic information, Pourbaix diagram is constructed to describe the response of active phase to external environmental conditions. We validated the effectiveness of the framework with two examples: the formation of Pd hydrides with slab models and the oxidation of Pt clusters in electrochemical conditions. The structure evolution process of these two systems was elucidated by screening 50,000 and 100,000 possible configurations, respectively. The predicted phase diagrams with varying external potentials and their intricate roles in shaping the mechanisms of CO2 electroreduction and oxygen reduction reaction were discussed, demonstrating close alignment with experimental observations. Our algorithm can be easily applied to other heterogeneous catalytic structures of interest and pave the way for the realization of automatic active phase analysis under realistic conditions.

Recent advances in the field of materials science have opened new possibilities for the fabrication of bioelectronics, devices designed to be worn or implanted in the human body. Bioelectronics can help to track or support the function of organs, tissues and cells, which can contribute to the prevention and treatment of various diseases.

A promising material for the fabrication of bioelectronics is PEDOT: PSS, a polymer known for its , flexibility and compatibility with biological tissues. Despite its advantageous properties, PEDOT: PSS is known to gradually dissolve in biological fluids, a limitation that has so far been counteracted using chemical compounds and processes.

Researchers at Stanford University, the University of Cambridge and Rice University recently uncovered an easier and potentially safer strategy to stabilize this bio-compatible polymer using heat. Their proposed thermal treatment, outlined in the journal Advanced Materials, was found to make PEDOT: PSS films stable in water without the need for any chemical additives.

Temperature is a critical variable that influences countless biological processes at the cellular level. However, precisely measuring temperatures within living cells remains challenging. Conventional temperature measurement techniques often lack the spatial resolution needed to detect subtle temperature variations in complex microscopic environments. Additionally, many existing molecular thermometers have significant limitations in terms of their sensitivity, resolution, and applicable targets, highlighting the need for innovative approaches and versatile tools.

Against this backdrop, a research team led by Associate Professor Gen-ichi Konishi from the Institute of Science Tokyo, Japan, has developed a molecular thermometer using a novel solvatochromic fluorescent dye. Their findings, published online in the Journal of the American Chemical Society on March 5, 2025, demonstrate that this new compound enables high-precision temperature measurements through changes in fluorescence properties.

The researchers designed a series of donor−π–acceptor (D−π–A) fluorophores based on a π-extended fluorene structure. These molecules are specially engineered to change their fluorescence properties in response to their surrounding environment’s polarity. When the temperature increases, the polarity of the solvent slightly decreases, which causes these dyes to emit light at different wavelengths and intensities.

Physicists in Japan have developed streamlined formulas to measure quantum entanglement, revealing surprising quantum interactions in nanoscale.

The term “nanoscale” refers to dimensions that are measured in nanometers (nm), with one nanometer equaling one-billionth of a meter. This scale encompasses sizes from approximately 1 to 100 nanometers, where unique physical, chemical, and biological properties emerge that are not present in bulk materials. At the nanoscale, materials exhibit phenomena such as quantum effects and increased surface area to volume ratios, which can significantly alter their optical, electrical, and magnetic behaviors. These characteristics make nanoscale materials highly valuable for a wide range of applications, including electronics, medicine, and materials science.

Searching for life on other celestial bodies, or at the very least the necessary components to support it, has been fascinating scientists and enthusiasts for centuries. While planets are the obvious choice, their moons can also harbor the chemical ingredients for life.

Saturn is orbited by 146 moons, with Enceladus being the sixth largest at approximately 500km in diameter. This small, icy moon is characterized by its highly reflective white surface and geyser-like jets releasing ice and water vapor hundreds of kilometers into space from its south pole.

NASA’s Cassini spacecraft identified these jets in 2005, before going on to sample them in 2008, 2009 and 2015. Consequently, scientists found that the hot mineral-rich waters possess the necessary components for life, despite the moon’s surface reaching extreme temperatures of −201°C.

UCLA doctoral student Yilin Wong noticed that some tiny dots had appeared on one of her samples, which had been accidentally left out overnight. The layered sample consisted of a germanium wafer topped with evaporated metal films in contact with a drop of water. On a whim, she looked at the dots under a microscope and couldn’t believe her eyes. Beautiful spiral patterns had been etched into the germanium surface by a chemical reaction.

Wong’s curiosity led her on a journey to discover what no one had seen before: Hundreds of near-identical spiral patterns can spontaneously form on a centimeter square germanium chip. Moreover, small changes in experiment parameters, such as the thickness of the metal film, generated different patterns, including Archimedean spirals, logarithmic spirals, lotus flower shapes, radially symmetric patterns and more.

The discovery, published in Physical Review Materials, occurred fortuitously when Wong made a small mistake while attempting to bind DNA to the metal film.

A breakthrough in heavy-element chemistry shatters long-held assumptions about transuranium elements. Researchers have discovered “berkelocene,” the first organometallic molecule to be characterized containing the heavy element berkelium. The molecule was synthesized using just 0.3 milligram.

A research team led by Assistant Professor Shogo Mori and Professor Susumu Saito at Nagoya University has developed a method of artificial photosynthesis that uses sunlight and water to produce energy and valuable organic compounds, including pharmaceutical materials, from waste organic compounds. This achievement represents a significant step toward sustainable energy and chemical production.

The findings were published in Nature Communications.

“Artificial photosynthesis involves that mimic the way plants convert sunlight, water, and carbon dioxide into energy-rich glucose,” Saito explained. “Waste products, which are often produced by other processes, were not formed; instead, only energy and useful chemicals were created.”

Mankind is facing a central challenge: It must manage the transition to a sustainable and carbon dioxide-neutral energy economy.

Hydrogen is considered a promising alternative to fossil fuels. It can be produced from water using electricity. If the electricity comes from , it is called green . But it would be even more sustainable if hydrogen could be produced directly with the energy of sunlight.

In nature, light-driven water splitting takes place during photosynthesis in plants. Plants use a complex molecular apparatus for this, the so-called photosystem II. Mimicking its active center is a promising strategy for realizing the sustainable production of hydrogen. A team led by Professor Frank Würthner at the Institute of Organic Chemistry and the Center for Nanosystems Chemistry at Julius-Maximilians-Universität Würzburg (JMU) is working on this.