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Category: Organic Systems

Simulation paves the way for the discovery of conformation-driven quantum interference

Imagine an electronic component that can translate the tiniest mechanical input into an exponential change in conductance. This amazing capability could be provided by molecular […]

Conformers of newly discovered alkaloids determined through simulation

In a joint effort, researchers from the University of Würzburg, the University of Kinshasa, the Swiss Tropical and Public Health Institute and the University of […]

NIST finds DLPNO-CCSD(T) to be of experimental accuracy

Researchers at NIST, the National Institute of Standards and Technology of the United States, have carefully evaluated ORCAs DLPNO-CCSD(T) method. Formation enthalpies for 45 closed-shell […]

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