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ZKrist special issue "Modelling crystalline ... (No replies)

MichaelFischer
6 years ago
MichaelFischer 6 years ago

Dear all,

We have the pleasure to guest-edit a special issue entitled “Modelling crystalline microporous materials” in Zeitschrift für Kristallographie – Crystalline Materials. We cordially invite contributions that apply computational methods at different levels of theory to the study of crystalline microporous materials (zeolites, MOFs, COFs, porous molecular crystals etc.). Potential topics include, but are not limited to:

  • Crystal-chemical studies
  • Structure prediction
  • Prediction of material properties
  • Host-guest interactions, adsorption, catalysis
  • Method development and validation
  • High-throughput screening, data mining

Experimental contributions are also welcome as long as they include a significant computational component.

Founded in 1877, Zeitschrift für Kristallographie – Crystalline Materials is one of the oldest scientific journals. It publishes experimental and theoretical studies relating to the structure and properties of crystalline materials, and on advances in crystallographic methods. More information on the journal, including open access options, can be found at https://www.degruyter.com/view/j/zkri  

A special issue “Zeolites”, guest-edited by Wulf Depmeier and Reinhard X. Fischer, was published in spring 2015, see https://www.degruyter.com/view/j/zkri.2015.230.issue-4/issue-files/zkri.2015.230.issue-4.xml and https://www.degruyter.com/view/j/zkri.2015.230.issue-5/issue-files/zkri.2015.230.issue-5.xml

The special issue “Modelling crystalline microporous materials” is scheduled to appear in the first half of 2019 (accepted manuscripts will appear online before the final publication of the issue). Contributions should be submitted until 30 September 2018 using the online submission portal at http://www.editorialmanager.com/zkristallogr/default.aspx . When submitting a manuscript, please select the article type “Special issue: Modelling crystalline microporous materials” in the first dropdown menu.

Please do not hesitate to contact us if you have any questions. We look forward to receiving many interesting submissions!

With best regards,

Michael Fischer & Rob Bell

[email protected]

[email protected]




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Ab initio (from electronic structure) calculation of complex processes in materials