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Computational Modeling of Silicates and Its Derivatives

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 699

Special Issue Editor

E-Mail Website
Guest Editor
Institute of Physics, Polish Academy of Sciences Al. Lotników 32/46, 02-668 Warsaw, Poland
Interests: computational chemistry; density functional theory; porous materials; cements; zeolites; coordination chemistry; ultramarines

Special Issue Information

Dear Colleagues

Silicates and aluminosilicates form the most widespread minerals in the Earth’s crust and mantle, whereas silicate-based materials are broadly applied as building materials, coatings, adsorbents, catalysts, pigments, and phosphors. The diverse topology of SiO4 built frameworks, substitution of Si by other elements, presence of different charge compensating ions in extra-framework positions, the ability to adsorb or clathrate guest molecules—all these factors make silicates and their derivatives a rich field of pure and applied research at the crossroads of inorganic chemistry, solid state physics, mineralogy, and material science. However, due to this aforementioned complexity, there are many challenging issues regarding the experimental characterization, design, synthesis, and processing of these systems. Therefore, computational studies on silicates and their derivatives have become an invaluable tool assisting and supplementing experimental research.

This special issue of Molecules invites papers presenting important contributions in the field of atomistic simulations of silicates, metallosilicates and related species, for example cements, zeolites, ceramics or minerals. Works dealing with both applications and method development are welcomed. Combined experimental and theoretical studies are also suitable. Various tools of computational chemistry can be applied, from the force fields approaches to the electronic structure methods.

Dr. Paweł Rejmak
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • atomistic simulation and modeling
  • silicates
  • zeolites
  • cements
  • ceramics
  • DFT
  • computational chemistry
  • materials chemistry

Published Papers

There is no accepted submissions to this special issue at this moment.
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