Using light to connect molecules

One study, led by the Toker group from Bar-Ilan University in Israel, observed peptide bond formation in clusters containing four serine dipeptides that were heated up by collisions. However, they found no evidence for the same process occurring in serine clusters. In that work they concluded that if two serine molecules can bind together to form a dipeptide, then the next stages of polymerization could probably occur readily.

Electrons zip along quantum highways in new material

Researchers at the University of Chicago’s Pritzker School of Molecular Engineering (PME) have discovered a new material, MnBi6Te10, which can be used to create quantum highways along which electrons can move. These electron thoroughfares are potentially useful in connecting the internal components of powerful, energy-efficient quantum computers.

Entrepreneurship program at Argonne National Laboratory opens applications for startups

Chain Reaction Innovations, the entrepreneurship program at Argonne National Laboratory, is accepting applications for its next fellowship cohort.

Breakthrough Reported in Machine Learning-Enhanced Quantum Chemistry

The equations of quantum mechanics require too much computer time and power when used to predict behavior in large systems. Researchers have now shown that machine learning models can mimic the basic structure from first principles, which can be very difficult to simulate directly. The result is predictions that are easy to compute and are accurate in a wide range of chemical systems.

Lasers trigger magnetism in atomically thin quantum materials

Researchers discovered that light can trigger a form of magnetism in a normally nonmagnetic material. This magnetism centers on the behavior of electron “spin.” By controlling & aligning electron spin at this level of detail & accuracy, this platform could have applications in quantum computing & simulation.

Just by changing its shape, Argonne scientists show they can alter material properties

Argonne scientists have observed that when the shape of a thin film of metal oxide known as titania is confined at the mesoscale, its conductivity increases. This finding demonstrates that nanoscale confinement is a way to control quantum effects.

Scientists can predict and design single atom catalysts for important chemical reactions

Using quantum chemical calculations, scientists create a new single atom catalyst that converts propane to propylene with 100% efficiency, with little deactivation by coking. If adopted by industry, the catalyst could save billions of dollars and reduce carbon dioxide emissions by millions of tons.

Key to Carbon-Free Cars? Look to the Stars

In a decade-long quest, scientists at Berkeley Lab, the University of Hawaii, and Florida International University uncover new clues to the origins of the universe – and land new chemistry for cleaner combustion engines

Machine Learning Speeds Molecular Motion Modeling

Molecular dynamics is central to many questions in modern chemistry. However, computer models of molecular dynamics must balance computational cost and accuracy. Scientists have now used a machine learning technique called transfer learning to create a novel model of molecular motion that is as accurate as calculations that use quantum-mechanical physics but much faster.

Freezing Out Chemical Reactions to Have a Closer Look in the Quantum Realm

Chemical reactions transform reactants to products through intermediate states. These intermediates are often short-lived, making them hard to study. But by bringing a molecule to a temperature barely above absolute zero, scientists can “trap” the reaction in the intermediate stage for a much longer time. In this study, scientists used photoionization to directly observe a reaction’s reactants and products.

CFN Staff Spotlight: Xiaohui Qu Bridges the Data Science-Materials Science Gap

As a staff member in the Theory and Computation Group at Brookhaven Lab’s Center for Functional Nanomaterials, Qu applies various approaches in artificial intelligence to analyze experimental and computational nanoscience data.