Quantum Crystallography: Current Developments and Future Perspectives

Chemistry : a European Journal
Alessandro GenoniSimon Grabowsky

Abstract

Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matrices from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the accuracy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experiments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. Therefore, we give an overview over current research that is related to a broader notion of QCr, and discuss options how QCr can evolve to become a complete and independent domain of natural sciences. The goal of this paper is to initiate discussions around QCr, but not to find a final definition of the field.

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Citations

Aug 11, 2018·Chemistry : a European Journal·Alessandro GenoniMaurizio Sironi
Jun 18, 2019·Chemistry : a European Journal·Julen MunárrizJulia Contreras-García
Sep 3, 2019·Acta Crystallographica. Section A, Foundations and Advances·Lukáš BučinskýSimon Grabowsky
Oct 18, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Malte FugelSimon Grabowsky
Nov 7, 2019·Acta Crystallographica. Section A, Foundations and Advances·Alessandro GenoniMaurizio Sironi
Jul 31, 2019·Chemistry : a European Journal·Helena KeilDietmar Stalke
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Mar 4, 2020·Acta Crystallographica. Section A, Foundations and Advances·Alessandro Genoni
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Jan 6, 2021·Acta Crystallographica. Section A, Foundations and Advances·Michal PodhorskýSimon Grabowsky
Jan 27, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Yuji TakiguchiTakashiro Akitsu
Mar 6, 2021·The Journal of Physical Chemistry. a·Giovanni MacettiAlessandro Genoni
May 15, 2021·Physical Review Letters·Ding Peng, Philip N H Nakashima
Jul 1, 2021·Journal of Applied Crystallography·Lorraine A MalaspinaSimon Grabowsky
Jul 1, 2021·Journal of Applied Crystallography·Lorraine A MalaspinaSimon Grabowsky
Jun 25, 2021·Chemical Science·Florian KleemissSimon Grabowsky
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Sep 21, 2019·The Journal of Physical Chemistry. a·Giovanni Macetti, Alessandro Genoni
Oct 20, 2018·The Journal of Physical Chemistry. a·Benjamin Meyer, Alessandro Genoni

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