Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

SO-QFT simulation of 2D hydrogenic electron. (A) Real projections of the ground ψ0,0 state (left) and a first excited ψ1,1 state (right) of 2D hydrogen. Note that the plots here do not reflect the ...

Simulation of chemical bonds and reactions is expected to be one of the first applications for at-scale quantum computers. Physicists have now demonstrated the world-first simulation of a chemical ...

Computer simulations in chemistry are a powerful way of understanding and optimizing chemical processes. But as the size of the system under consideration grows, so does the computational complexity ...

Researchers at Chalmers University in Sweden have used a quantum computer to simulate a chemical reaction. Quantum chemistry is often modelled using supercomputers, which apply the laws of quantum ...