physical-and-theoretical-chemistry

The eco-friendly gas C4F7N has emerged as a promising alternative to SF6 for online monitoring in gas-insulated switchgear (GIS) high-voltage (HV) electrical systems, but partial discharges-an inherent issue in such environments-cause C4F7N decomposition, generating byproducts like CF3CN. This study employs first-principles calculations to systematically investigate the adsorption and electronic …

A new computational tool called MARRVEL-MCP helps researchers move toward genetic diagnoses more efficiently by analyzing and interpreting vast amounts of genetic and biological information using everyday language.

Gold doesn’t tarnish like similar metals do. A new paper says that the key is the intricate “herringbone” pattern of its atoms.

Materials exhibiting efficient nonlinear optical properties, such as two-photon absorption (2PA), are of increasing interest for applications including biomedical imaging, optical data storage, and long-range communications. Metal-organic frameworks (MOFs) provide a versatile platform for enhancing such 2PA responses by allowing specific ordered arrangements of chromophores. In particular, organi…

Nature Communications, Published online: 21 May 2026; doi:10.1038/s41467-026-73177-y Elucidating the structural evolution of photoinduced molecular aggregation in solution remains challenging. Zhu et al. employ persulfurated arenes as a model system to characterize this process, introducing an electrical approach for probing photoresponsive aggregation at the single-molecule level.

In discussions of emergence, particularly in chemistry, isomers are often given as an example of an emergent phenomenon. In Anderson's original "More is Different" article, he discussed the chirality of sugar molecules as an example of symmetry breaking. More recently, isomers (and the associated concept of molecular structure) are invoked to justify contentious claims about strong emergence and …

Nature, Published online: 20 May 2026; doi:10.1038/d41586-026-00430-1 From improving battery technology to speeding up reaction times, these innovative scientists are making their mark.

Scientific Reports, Published online: 20 May 2026; doi:10.1038/s41598-026-48010-7 Carbon halogen bond dissociation energy predictions through automated machine learning pipeline

When N atoms get close together and form a much more complex structure, we get N binding orbitals and N antibonding orbitals. The property of the bonding orbitals is that if we filled them up the ...

Scientific Reports, Published online: 20 May 2026; doi:10.1038/s41598-026-51045-5 Assessing the effect of composition on the structural, mechanical and thermal stability of high entropy ceramic (TiNbHfTaW)C: density functional theory study

Abstract Excited-state intramolecular proton transfer (ESIPT) plays a pivotal role in governing the photophysical behaviour of benzazole-based fluorophores. However, the synergistic effects of heteroatom identity, substituent electronic properties and solvent polarity remain insufficiently understood. Here, we use density functional theory (DFT) and time-dependent DFT calculations to investigate …

IntroductionThe high risk of suicide among major depressive disorder (MDD) patients, together with its substantial contribution to the global burden of disease, emphasizes the necessity of effective drug evaluation strategies. However, traditional clinical trials for MDD drugs are costly and time-consuming, emphasizing the importance of computational approaches such as QSPR modeling for predictin…

Abstract A guided, stepwise thermodynamic analysis of the ammonia synthesis reaction is presented in the form of a multipart student problem with an accompanying guided computational solution. The activity is designed to strengthen student understanding of chemical potentials ( µ ), Gibbs ( G ), and Helmholtz ( A ) free energies, and their quantitative connection to chemical equilibrium under dif…

A transformational Brown Investigator Award will help chemistry professor Jillian Dempsey study how to harness light to make new molecules. She is the first awardee at UNC-Chapel Hill. The post Catalyzing new reactions — and new projects appeared first on Department of Chemistry .

Nature Chemistry, Published online: 18 May 2026; doi:10.1038/s41557-026-02151-4 Aggregation usually quenches the excited states of organic dyes, limiting photocatalysis. Now it has been shown that supramolecular aggregation of amphiphilic chromophores can rigidify the molecules, stabilize localized reactive excited states and enable light-driven H2 and H2O2 production in water, establishing aggre…