Professor Huang Hanmin's research team from the University of Science and Technology of China (USTC) of the Chinese Academy of Sciences (CAS) proposed a new paradigm of metal electron-shuttle catalysis, ...

Deep generative models are becoming increasingly potent tools when it comes to the in silico creation of novel proteins. Diffusion models, a class of generative models recently shown to generate physiologically plausible proteins distinct from any actual…

Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...

The University of Liverpool's Chemistry Department has pioneered a method to better understand polymer chain reactions in changing solvent flows, offering valuable insights for both science and industries like oil recovery and photovoltaics. New research…

The universe naturally gravitates towards disorder, and only through the input of energy can we combat this inevitable chaos. This idea is encapsulated in the concept of entropy, evident in everyday phenomena like ice melting, fires burning, and water boiling.…

The number of molecules thought to exist is unfathomably large—somewhere between 1050 and 1060 (for comparison, there are only 1022 to 1024 stars in the observable universe). The chemical and pharmaceutical ...

In the incredibly small world of molecules, the elementary building blocks—the atoms—join together in a very regular pattern. In contrast, in the macroscopic world with its larger particles, there ...

Unstable nitrogen-9 is the first nucleus known to decay by spitting out five protons

Plastic pollution is increasingly affecting the health of coasts and oceans. One well-known problem is plastic bottles made from polyethylene terephthalate, or PET.

RUDN University chemists and colleagues from China built several machine learning models and discovered a group of potential drugs that inhibit the enzyme responsible for uncontrolled cell division. The ...

Only two of the discoverers of the sandwich compounds that revolutionised organometallic chemistry received the Nobel prize, leaving one very big name feeling left out. Mike Sutton traces the controversy

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science.…

Doubly oxidized carbene has only 4 valence electrons

The Nobel Prize in Chemistry 2023 was awarded to Moungi G. Bawendi, Louis E. Brus and Aleksey Yekimov "for the discovery and synthesis of quantum dots"

A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-para

Australian researchers have developed a molecular-sized, more efficient version of a widely used electronic sensor, in a breakthrough that could bring widespread benefits.

Some Nobel Prize-winning ideas originate in strange places, but still go on to revolutionize the scientific field. George de Hevesy’s research on radioactive tracers is one such example.

Compounds vital in medicinal chemistry and imaging can be stored ready to use at room temperature

Kohn–Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in application due to their…

Researchers from the University of Jyväskylä were able to simplify the most popular technique of artificial intelligence, deep learning, using 18th-century mathematics. They also found that classical ...

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