The study of open-shell molecules, particularly those with high-spin ground states, has unveiled significant potential in organic electronics and magnetism. These molecules, characterized by unpaired ...

Understanding how the natural world works enables us to mimic it for the benefit of humankind. Think of how much we rely on batteries. At the core is understanding molecular structures and the ...

In a new paper published in The Journal of Chemical Theory and Computation, researchers from IBM Quantum and Lockheed Martin demonstrate how a quantum computer can help accurately model the electronic ...

A quantum algorithm capable of performing quantum circuits parallelism and full configuration interactions calculations in any open shell molecules without ...

This problem becomes extremely serious for any open shell systems, which have many unpaired electrons not participating in chemical bonding. The OCU researchers have tackled this problem, one of the ...