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Cover Image, Volume 39, Issue 17
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25357
Subject(s) - cover (algebra) , quantum , computer science , crystallography , physics , chemistry , quantum mechanics , mechanical engineering , engineering
The image is a graphical illustration of the quantum crystallography/kernel energy method (QCr/KEM). The X‐ray diffraction pattern of a crystal yields the atomic coordinates used to fragment a (large) molecule into tractable pieces. The calculations are simplified using the kernelenergy method fragmentation of the full molecule. Density matrices of the full molecule are assembled in N ‐representable (i.e., quantum mechanically‐consistent) form from those of the kernels. The Fourier transform of the reconstructed density is used to generate structure factors, the comparison of which with those observed, quantifies the accuracy of the QCr/KEM procedure. Lou Massa and CF Matta on page 1021 deliver a Perspective on the possibility of extraction of the complete quantum mechanics from X‐ray scattering data, the goal of Quantum Crystallography. (DOI: 10.1002/jcc.25102 )