Breakthrough research around how atoms interact is being hailed as vital in discovering new medications including cancer treatments.
Work conducted by the University of Sydney's nanoscience team has performed a quantum simulation of chemical dynamics with real molecules for the first time.
Instead of simply showing molecules' static properties, the research means how they react to light can be studied and used to model things.
Quantum chemist Ivan Kassal and Physics Horizon fellow Tingrei Tan believe the breakthrough research will be applied to simulate chemical dynamics where light is involved.
Uses include cancer research, designing sunscreens, DNA damage from UV and even new solar energy systems, the authors said.
"In all these cases, the ultra-fast photo-induced dynamics are poorly understood," Dr Tan said.
"Having accurate simulation tools will accelerate the discovery of new materials, drugs, or other photoactive molecules."
Understanding those dynamics could speed up the development of drugs, find design efficiencies in solar cells and help identify new photoactive materials.
Their research is viewed as groundbreaking because they used a single trapped ion, which featured far fewer hardware resources than traditional digital quantum computers.
Before the breakthrough, research centred around start and end points rather than the path taken, Professor Kassal said.
"Our new approach allows us to simulate the full dynamics of an interaction between light and chemical bonds," he said.
"It's like understanding the position and energy of the mountain hiker at any point of their journey through the mountains."
The findings were published in the Journal of the American Chemical Society.
