Faster and more reliable crystal structure prediction of organic molecules
Peer-Reviewed Publication
Updates every hour. Last Updated: 2-Nov-2025 04:11 ET (2-Nov-2025 09:11 GMT/UTC)
Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials science. However, conventional methods are computationally intensive and time-consuming. Now, researchers from Japan have developed a new workflow: SPaDe-CSP that accelerates CSP by machine learning-based prediction of most probable space groups and crystal densities and employing an efficient neural network potential for structure refinement. It achieved faster and more reliable CSP than conventional methods.
In nature, living systems effortlessly sense, move, and adapt to changing environments. Replicating such dynamic behavior in artificial materials has long challenged scientists. A recent study introduces supramolecular robotics—a molecular design strategy that enables soft materials to exhibit autonomous motion, reversible transformations, and tissue-like organization. This innovation marks a key step toward creating programmable, life-like systems that blur the line between chemistry and robotics.
In a project originally launched to pilot a new idea sparked by curiosity, ICFO researchers and collaborators have now uncovered new insights into how physical stresses (which might encode mechanical information) spread across the membranes of neurons. In a Nature Physics article, the team presents the most detailed description to date of this process, which is key to explaining how several fundamental biological processes unfold, from embryo development to the sense of touch.
The study focuses on two different sensory receptors in the neurons of the roundworm Caenorhabditis elegans, showing that they propagate tension differently. More surprisingly, the researchers discovered that not only the presence of obstacles in the cell’s membrane, but also their arrangement, affects how far the tension propagates. This arrangement acts as a regulatory switch: it can keep signals concentrated and localized or let mechanical information travel over extended distances further through the neuron.
The discovery of superconductivity in nickel oxides has opened up new directions for high-temperature superconductivity research. This article reviews recent advances in the field, covering multiple nickel oxide systems, including structures such as infinite-layer LaNiO₂, bilayer La₃Ni₂O₇, and trilayer La₄Ni₃O₁₀. It begins by introducing the superconducting properties of the hole-doped LaNiO₂ system, which marked the starting point of nickel-based superconductivity; then focuses on the superconducting behavior of La₃Ni₂O₇ under high-pressure conditions and in thin-film form; and further discusses research on La₄Ni₃O₁₀ and other multilayer nickel oxides. Throughout the review, the authors examine emerging trends, key challenges, and unresolved open questions in the field. Finally, the article summarizes current limitations in material synthesis and characterization, and outlines potential future developments that may help reveal the underlying superconducting mechanisms.
Research teams from Lanzhou University, Shandong University of Technology, University of California, Irvine, and Hanyang University have published a comprehensive review on solid polymer electrolytes (SPEs) for next-generation solid-state batteries. Their study, recently accepted in Materials Futures, explores the safety, flexibility, and scalable processability of SPEs, and illustrates how molecular design enables tunable ion-conduction pathways, stable electrode contact, and large-scale manufacturability. Key topics covered include ion-transport mechanisms, polymer chemistry strategies, inorganic filler engineering, and future research directions.