Quantum Chemical Engineering

Whereas in the 20th century, chemists & physicists directed their attention toward the observation and simulation of quantum phenomena in atoms & molecules, in the 21st century, engineers are developing the tools necessary to actively manipulate these processes and properties by controlling the motion of electrons. This new field, called quantum control, involves the manipulation of delicate wave interferences to optimally direct atomic & molecular dynamical phenomena toward desired objectives with efficiencies that cannot be achieved through incoherent classical dynamics. We are developing the fundamental theory of quantum control & estimation while concurrently exploring their applications.

Ability to control phenomena at the quantum level has great implications for various areas including new advances in energy sciences, nanotechnology and quantum computation. Realizing the potentials of this emerging field, the National Research Council (NRC) has put Controlling the Quantum World in the forefront of its 10-year agenda in atomic and molecular physics and the US Department of Energy (DOE) has linked four of its Five Grand Challenges in energy science on quantum control. Realization of these dreams, however, will require focused commercial interest in the subject. CAT's scientists are pioneering the application of quantum control techniques to problems of immediate national interest.

Current work in the group focuses on the integration of quantum chemical modeling with machine learning algorithms to optimize molecular control and design in the presence of model uncertainty and noise. Analogous methods are being applied to quantum-level modeling of biochemical catalysis for the purpose of enzyme and drug design.

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