The smaller and smarter that phones and devices become, the greater the need to build smaller circuits. Forward-thinking scientists in the 1970s suggested that circuits could be built using molecules instead of wires, and over the past decades that technology has become reality.
The trouble is, some molecules have particularly complex interactions that make it hard to predict which of them might be good at serving as miniature circuits. But a new paper by two University of Chicago chemists presents an innovative method that cuts computational costs and improves accuracy by calculating interactions between pairs of electrons and extrapolating those to the rest of the molecule.
"Current models tend to overpredict conductance, but our theory outperforms traditional models by as much as one to two orders of magnitude," said Prof. David Mazziotti, who coauthored the paper, published May 17 in Nature's Communications Chemistry.
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