physical-chemistry

Nature Communications, Published online: 07 September 2026; doi:10.1038/s41467-026-77589-8 Lithium metal batteries face safety and lifespan challenges. Here, authors develop a nanocluster electrolyte that suppresses dendrites, forms stable interphases, and enables >800 cycles in high loading cells and >500 Wh kg-1 in Ah-level pouch cells, with nail penetration and overcharge tolerance.

Scientific Reports, Published online: 07 September 2026; doi:10.1038/s41598-026-69752-4 Predictive power of edge–edge Zagreb indices in the analysis of octane isomers

By engineering oxygen vacancies in indium oxide, we uncover a non-noble-metal plasmonic catalyst that harvests near-infrared light and promotes methanol steam reforming through coupled photothermal and hot-carrier effects.

A good adhesive is unequivocally sticky. A great adhesive is sticky until you don't want it to be sticky anymore -- a label on cardboard until it's time to recycle it. Medical tape on a cut until the wound heals. A GWAR poster on a bedroom wall until your parents kick you out. Virginia Tech chemists are going for great by building degradation into the design.

A good adhesive is unequivocally sticky. A great adhesive is sticky until you don't want it to be sticky anymore -- a label on cardboard until it's time to recycle it. Medical tape on a cut until the wound heals. A GWAR poster on a bedroom wall until your parents kick you out. Virginia Tech chemists are going for great by building degradation into the design.

From the basics of valence bond theory and chemical bonding, we know that covalent bonds are formed by an overlap of atomic or hybrid orbitals. Let’s just collectively call them orbitals. So covalent bonds are formed by an overlap of ... Read more The post Molecular Orbitals Made Easy appeared first on Chemistry Steps .

After initial classical molecular dynamics computations taking on the order of hours, vibronic spectra at nonzero temperatures can now be calculated in seconds. This advance stems from a combination of coherence thermofield dynamics with the single-Hessian approximation for weakly anharmonic systems. The method accurately reproduces key spectral features like hot bands and broadening without exte…

Advanced materials power everything from batteries and electronics to clean energy technologies. For years, engineers have known that microwave-assisted synthesis can dramatically accelerate the chemical reactions used to manufacture these materials. Now, researchers at Carnegie Mellon University have provided new evidence challenging a long-held assumption about why, suggesting that microwaves s…

Nature Chemistry, Published online: 01 September 2026; doi:10.1038/s41557-026-02242-2 The programmable assembly of regio- and stereoisomeric alkenes and conjugated homologues has long been regarded as a formidable synthetic challenge. Now a switchable radical and organometallic sorting paradigm has been established through the nickel-catalysed sequential coupling of alkynes, organohalides and a d…

Previously confined to simplified models or computationally intensive approximations, accurate simulation of resonance Raman spectra for complex molecules is now achievable. A new technique employing Hagedorn wavepackets offers a practical *ab initio* solution validated against established methods in two dimensions before being applied successfully to anthracene with its 66-dimensional harmonic p…

Nature Catalysis, Published online: 31 August 2026; doi:10.1038/s41929-026-01604-w The mechanism of cation enhancement in electrocatalytic CO2 reduction has been widely debated but spectroscopic evidence under operating conditions is lacking. Now operando X-ray and surface-enhanced infrared spectroscopy are combined with theory to reveal that desolvated Cs+ cations enable CO2 activation at substa…

New X-ray approach reveals how charge and surrounding water reorganize during a fundamental chemical reaction

Glow-in-the-dark art can produce colors that seem almost magical. Unlike ordinary paints that simply reflect light, these special pigments absorb energy and release it later as a visible glow. But that glow does not last forever, and scientists are discovering why. Researchers studying fluorescent and phosphorescent materials are uncovering the chemistry that causes these brilliant […] The post W…

In this study, scientists developed new techniques to analyze chemical solutions in complex environments such as nuclear facilities. The research team developed an approach to improve predictive machine learning models that draw information from real-life spectroscopy data.

Some of nature’s most important chemical reactions rely on the coupled movement of negatively and positively charged particles. These processes play central roles in photosynthesis, catalysis and biological energy conversion yet remain difficult to observe. Now, a research team led by the Department of Energy’s Pacific Northwest National Laboratory, in collaboration with colleagues at SLAC [&#823…

The binding affinity between an antibody and an antigen, measured by the equilibrium dissociation constant (Kd) and the associated Gibbs free energy of binding (ΔG), is key to immune recognition and the design of therapeutic antibodies. This study explores whether degree-based topological indices, derived from molecular graph models of fifteen antibody–antigen Fab complexes from the Protein Data …

Nature Chemistry, Published online: 27 August 2026; doi:10.1038/s41557-026-02238-y The kinetic preference for 5-exo-trig over 6-endo-trig pathways in the intramolecular radical [2 + 2] cycloaddition of 1,5-dienes governs selectivity, a phenomenon dubbed the rule of five. Now it has been shown that subtle electronic tuning can enable programmable regiodivergence under visible-light energy-transfer…

Nature Communications, Published online: 27 August 2026; doi:10.1038/s41467-026-77230-8 The authors develop UniTS, a unified framework for automated transition state generation that combines a diverse transition state dataset with equivariant diffusion learning to accelerate mechanistic exploration.

An AI-generated illustration depciting the Kondo effect. Conducting electrons in a metal are shown interacting with the spin of an embedded magnetic atom impurity. Credit: AI-generated artwork by Linqing Peng A team of scientists from Caltech and Yale University has shown for the first time how to accurately quantify an important quantum phenomenon in metals, called the Kondo effect, for specific…

A team of scientists from Caltech and Yale University has shown for the first time how to accurately quantify an important quantum phenomenon in metals, called the Kondo effect, for specific real materials. Unlike previous approaches, which for decades have relied on simplified models to qualitatively describe the effect, the new work uses the actual […]