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

Frank Neese | Zendy; Mihail Atanasov | Zendy; Giovanni Bistoni | Zendy; Dimitrios Maganas | Zendy; Shengfa Ye | Zendy

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

Author(s) -

Frank Neese,

Mihail Atanasov,

Giovanni Bistoni,

Dimitrios Maganas,

Shengfa Ye

Publication year - 2019

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/jacs.8b13313

Subject(s) - chemistry , statement (logic) , quantum chemistry , wave function , theoretical physics , perspective (graphical) , magnetism , function (biology) , computational chemistry , quantum mechanics , epistemology , molecule , physics , organic chemistry , geometry , supramolecular chemistry , philosophy , mathematics , evolutionary biology , biology

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.

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