Quantum molecular modelling for efficient chemical synthesis

Quantum molecular modelling for efficient chemical synthesis

Computer Aided Design informs the world around us, but it has taken a long time to have a significant impact on the chemical synthesis industry. Professor Martín Jaraíz at the University of Valladolid in Spain has proposed a novel approach to using a quantum mechanical tool called Density Functional Theory (DFT) in combination with microkinetic modelling to more accurately predict […]

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