Chemistry Theoretical chemistry

Calculations consider how a dozen metals such as titanium combine with nitrogen or carbon to form bonds

New research employs shutter speed analogies to validate 55-year-old theory about chemical reaction rates.

Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule.

Through numerical simulations, a researcher details the discovery of a new isolated skyrmion with a half-integer topological quantum number in the ferromagnetic phase of the magnetic quantum fluid Bose-Einstein condensate (BEC). The new skyrmion is generated by applying a spin current to a magnetic domain wall and it has an eccentric (off-center) spin singularity inside it.

Researchers improve their newly established quantum algorithm, bringing it to one-tenth the computational cost of Quantum Phase Estimation, and use it to directly calculate the vertical ionization energies of light atoms and molecules such as CO, O2, CN, F2, H2O, NH3 within 0.1 electron volts of precision.