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Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

MPS-Authors
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Neese,  Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Atanasov,  Mihail
Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Akad.G.Bontchevstr, Bl.11, 1113 Sofia, Bulgaria;

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Bistoni,  Giovanni
Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Maganas,  Dimitrios
Research Group Manganas, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Ye,  Shengfa
Research Group Ye, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Neese, F., Atanasov, M., Bistoni, G., Maganas, D., & Ye, S. (2019). Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society, 141(7), 2814-2824. doi:10.1021/jacs.8b13313.


Cite as: http://hdl.handle.net/21.11116/0000-0003-4CC5-A
Abstract
This Perspective revisits Charles Coulson’s famous statement from 1959 “give us insight not numbers” in which he pointed out that accurate computations and chemical understanding often do not go hand in hand. We argue that today, accurate wave function based first-principle calculations can be performed on large molecular systems, while tools are available to interpret the results of these calculations in chemical language. This leads us to modify Coulson’s statement to “give us insight and numbers”. Examples from organic, inorganic, organometallic and surface chemistry as well as molecular magnetism illustrate the points made.