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Category: chemistry

Integrative quantum chemistry method unlocks secrets of advanced materials

A new computational approach developed at the University of Chicago promises to shed light on some of the world’s most puzzling materials—from high-temperature superconductors to solar cell semiconductors—by uniting two long-divided scientific perspectives.

“For decades, chemists and physicists have used very different lenses to look at materials. What we’ve done now is create a rigorous way to bring those perspectives together,” said senior author Laura Gagliardi, Richard and Kathy Leventhal Professor in the Department of Chemistry and the Pritzker School of Molecular Engineering. “This gives us a new toolkit to understand and eventually design materials with extraordinary properties.”

When it comes to solids, physicists usually think in terms of broad, repeating band structures, while chemists focus on the local behavior of electrons in specific molecules or fragments. But many important materials—such as organic semiconductors, metal–organic frameworks, and strongly correlated oxides—don’t fit neatly into either picture. In these materials, electrons are often thought of as hopping between repeating fragments rather than being distributed across the material.

Engineered material uses light to destroy PFAS and other contaminants in water

Materials scientists at Rice University and collaborators have developed a material that uses light to break down a range of pollutants in water, including per- and polyfluoroalkyl substances, or PFAS, the “forever chemicals” that have garnered attention for their pervasiveness.

3D-printed helixes show promise as THz optical materials

Researchers at Lawrence Livermore National Laboratory (LLNL) have optimized and 3D-printed helix structures as optical materials for terahertz (THz) frequencies, a potential way to address a technology gap for next-generation telecommunications, non-destructive evaluation, chemical/biological sensing and more.

The printed microscale helices reliably create circularly polarized beams in the THz range and, when arranged in patterned arrays, can function as a new type of Quick Response (QR) for advanced encryption/decryption. Their results, published in Advanced Science, represent the first full parametric analysis of helical structures for THz frequencies and show the potential of 3D printing for fabricating THz devices.

Ultrashort laser pulses catch a snapshot of a ‘molecular handshake’

Liquids and solutions are complex environments—think, for example, of sugar dissolving in water, where each sugar molecule becomes surrounded by a restless crowd of water molecules. Inside living cells, the picture is even more complex: tiny liquid droplets carry proteins or RNA and help organize the cell’s chemistry.

Despite their importance, liquid environments are notoriously difficult to study at the level of individual molecules and electrons. The core challenge is that liquids lack a fixed structure, and the ultrafast interactions between solute and solvent—where chemistry actually happens—have remained largely invisible to scientists.

Zap-and-freeze’ technique used to watch human brain cell communication

For the new study, the researchers used samples from the brains of normal mice as well as living cortical brain tissue sampled with permission from six individuals undergoing surgical treatment for epilepsy. The surgical procedures were medically necessary to remove lesions from the brain’s hippocampus.

The researchers first validated the zap-and-freeze approach by observing calcium signaling, a process that triggers neurons to release neurotransmitters in living mouse brain tissues.

Next, the scientists stimulated neurons in mouse brain tissue with the zap-and-freeze approach and observed where synaptic vesicles fuse with brain cell membranes and then release chemicals called neurotransmitters that reach other brain cells. The scientists then observed how mouse brain cells recycle synaptic vesicles after they are used for neuronal communication, a process known as endocytosis that allows material to be taken up by neurons.

The researchers then applied the zap-and-freeze technique to brain tissue samples from people with epilepsy, and observed the same synaptic vesicle recycling pathway operating in human neurons.

In both mouse and human brain samples, the protein Dynamin1xA, which is essential for ultrafast synaptic membrane recycling, was present where endocytosis is thought to occur on the membrane of the synapse.

“Our findings indicate that the molecular mechanism of ultrafast endocytosis is conserved between mice and human brain tissues,” the author says, suggesting that the investigations in these models are valuable for understanding human biology.

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Caltech Team Sets Record with 6,100-Qubit Array

Quantum computers will need large numbers of qubits to tackle challenging problems in physics, chemistry, and beyond. Unlike classical bits, qubits can exist in two states at once—a phenomenon called superposition. This quirk of quantum physics gives quantum computers the potential to perform certain complex calculations better than their classical counterparts, but it also means the qubits are fragile. To compensate, researchers are building quantum computers with extra, redundant qubits to correct any errors. That is why robust quantum computers will require hundreds of thousands of qubits.

Now, in a step toward this vision, Caltech physicists have created the largest qubit array ever assembled: 6,100 neutral-atom qubits trapped in a grid by lasers. Previous arrays of this kind contained only hundreds of qubits.

This milestone comes amid a rapidly growing race to scale up quantum computers. There are several approaches in development, including those based on superconducting circuits, trapped ions, and neutral atoms, as used in the new study.

The neutral-atom platform shows promise for scaling up quantum computers.

From fullerenes to 2D structures: A unified design principle for boron nanostructures

Boron, a chemical element next to carbon in the periodic table, is known for its unique ability to form complex bond networks. Unlike carbon, which typically bonds with two or three neighboring atoms, boron can share electrons among several atoms. This leads to a wide variety of nanostructures. These include boron fullerenes, which are hollow, cage-like molecules, and borophenes, ultra-thin metallic sheets of boron atoms arranged in triangular and hexagonal patterns.

Dr. Nevill Gonzalez Szwacki has developed a model explaining the variety of boron nanostructures. The analysis, published in the journal 2D Materials, combines more than a dozen known boron nanostructures, including the experimentally observed B₄₀ and B₈₀ fullerenes.

Using first-principles quantum-mechanical calculations, the study shows that the structural, energetic, and electronic properties of these systems can be predicted by looking at the proportions of atoms with four, five, or six bonds. The results reveal clear links between finite and extended boron structures. The B₄₀ cage corresponds to the χ₃ borophene layer, while B₆₅, B₈₀, and B₉₂ connect with the β₁₂, α, and bt borophene sheets, respectively. These structural links suggest that new boron cages could be created by using known two-dimensional boron templates.

How to build a genome: Scientists release troubleshooting manual for synthetic life

Leading synthetic biologists have shared hard-won lessons from their decade-long quest to build the world’s first synthetic eukaryotic genome in a Nature Biotechnology paper. Their insights could accelerate development of the next generation of engineered organisms, from climate-resilient crops to custom-built cell factories.

“We’ve assembled a comprehensive overview of the literature on how to build a lifeform where we review what went right—but also what went wrong,” says Dr. Paige Erpf, lead author of the paper and postdoctoral researcher at Macquarie University’s School of Natural Sciences and the Australian Research Council (ARC) Center of Excellence in Synthetic Biology.

The Synthetic Yeast Genome Project (Sc2.0) involved a large, evolving global consortium of 200-plus researchers from more than ten institutions, who jointly set out to redesign and chemically synthesize all 16 chromosomes of baker’s yeast from scratch. Macquarie University contributed to the synthesis of two of these chromosomes, comprising around 12% of the project overall.

Two-step method enables controllable WS₂ epitaxy growth

In a study published in Journal of the American Chemical Society, a team led by Prof. Song Li from the University of Science and Technology of China (USTC) of the Chinese Academy of Sciences synthesized monolayer WS2 lateral homojunctions via in situ domain engineering, and enabled controllable direct chemical vapor deposition (CVD) growth of these structures.

Two-dimensional (2D) are ideal candidates to replace silicon-based semiconductors due to their exceptional electrical properties at atomic scales. However, device applications require heterogeneous field-effect modulation behaviors across low-dimensional units. Van der Waals interactions or lateral atomic bonding allow damage-free integration into homojunctions/heterojunctions, but direct epitaxy growth remains challenging due to strict atomic species constraints.

In this study, researchers first determined optimal intrinsic defect configurations through theoretical simulations. Then they employed a two-step CVD method to achieve the in situ modulation of defect structures at the domain level, yielding homojunctions with tailored defect architectures.

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