Cola-inspired experiments shared in online tutorials highlight playful chemistry and fizz reactions. Trump orders release of Arkansas congressman's son serving drug sentence Philippines detects ...

A close-up shot of two scientists’ hands in a lab. PsiThera intends to make drugs for immunological and inflammatory conditions. Credit: Shutterstock A new start-up called PsiThera has spun out of ...

NVIDIA ALCHEMI Toolkit-Ops is a collection of GPU-optimized, batched primitives for accelerating atomistic simulations. High performance compute kernels are written in NVIDIA warp-lang. Library ...

An artistic illustration of an alkyl ketyl radical generated by single-electron reduction with a palladium catalyst. Credit: WPI-ICReDD, Hokkaido University A computational method accurately predicts ...

As technology evolves, researchers are finding powerful ways to integrate computation, automation and artificial intelligence into their work. At the forefront of this transformation are chemists from ...

The Perspective by Tiwary et al. (8) offers a comprehensive overview of generative AI methods in computational chemistry. Approaches that generate new outputs (e.g., inferring phase transitions) by ...

Computational SI for 'Electronic Structure and CO2 Reactivity of Group IV/V/VI Tetraperoxometalates.' doi: 10.1021/acs.jpca.4c02927 ...

TITLE: Computational Studies on Keto-Enol Tautomerism of Mesoxaldehyde, 1,2-Bis-Phenyl Hydrazone (MBPH) in the Gas Phase Using HF and DFT Methods, to Investigate the Possibility of Using This ...

For more than two decades, lone actors with weapons of mass destruction ambitions have relied on crude toxins like ricin and amatoxins because plants like castor beans and mushrooms that contain these ...