Special Issue "Ab Initio Modelling in Solid State Chemistry"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: closed (31 March 2018)

Special Issue Editor

Guest Editor
Prof. Dr. Samir F. Matar

Lebanese German University LGU, Sahel-Alma, Jounieh, Lebanon; formerly: ICMCB-CNRS-University of Bordeaux, Pessac, France
Website | E-Mail
Interests: solid state chemistry and physics; biomedical & molecular science; computational materials science; density functional theory methods; high pressure science

Special Issue Information

Dear Colleagues,

In last few decades, the potentialities of understanding, assessing, as well as predicting chemical and physical properties in the solid state have greatly benefited from complementary (with respect to experiments) theoretical approaches, thanks to the accuracy of modern computations based on the density functional theory (DFT). The success of such an integrated view of the solid state led to the well-established Computational Material Science (CMS) discipline, which embeds both chemistry and physics in the solid state.

In CMS, predicting and interpreting physical and chemical properties are all the more relevant in that the amount of starting input data is limited to the gathering of atoms (composition) organized within an edifice (structure). Then, the modification of structural parameters can be related with average changes of the interatomic distances, which can largely modify the properties of a chemical compound.

Assuming the definition: Material ↔ Composition + Properties, the scientist is presented with a wealth of new materials available for the community. The extension of the field for such investigations is even made wider upon considering the huge possibilities of the multiscale shaping/forming of the identified candidates (bulk, thin/thick layers, nanoscale materials, needles, etc.).

As a representative, non-exhaustive, example, the case of the widely-investigated class of ultra-hard materials can be usefully evoked. Synthetic diamond used in forage and cutting tools presents the weakness of thermal instability at the operating friction temperatures on one hand and the high cost on the other hand. It has been usefully replaced by isoelectronic artificial boron nitride BN (made by General Electric Company, Schenectady, USA). BN assumes all the structural forms of carbon: two dimensional 2D–graphitic like; used as lubricant- and three dimensional (3D) ultra–hard like diamond. In spite of its slightly lower hardness with respect to diamond, 3D BN is widely used in industry. Further, within the B-C-N system (light and small size elements) many binary (C3N4, C11N4, etc.) and ternary (BC2N, BCN3, etc.) ultra-hard compounds were computationally designed before their synthesis.

In view of the scattered published works worldwide it appears in this context that such a special issue will have the advantage of presenting to the scientific communities of experimentalists and theorists an integrated, beneficial state-of-the-art view. This is the aim of the articles presented in this Special Issue, “Ab Initio Modeling in Solid State Chemistry”.

Prof. Dr. Samir F. Matar
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com 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 papers will be 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. Computation is an international peer-reviewed open access quarterly 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 350 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.


  • solid state chemistry modeling
  • CMS
  • ab initio methods, Density Functional Theory
  • oxides, nitrides
  • mixed valence, mixed anions
  • high pressure chemistry
  • magnetism

Published Papers (1 paper)

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Open AccessArticle First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se
Computation 2018, 6(2), 30; https://doi.org/10.3390/computation6020030
Received: 16 March 2018 / Revised: 22 March 2018 / Accepted: 28 March 2018 / Published: 2 April 2018
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Topochemical and electronic structure relationships are shown upon going from ANCl to A2N2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A–N monolayers within ANCl (…Cl|{AN}|Cl… sequences) to double
[...] Read more.
Topochemical and electronic structure relationships are shown upon going from ANCl to A2N2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A–N monolayers within ANCl (…Cl|{AN}|Cl… sequences) to double layers in A2N2Se (…Se|{A2N2}|Se… sequences). The investigation carried out in the framework of the quantum density functional theory DFT points to peculiar features pertaining to the dominant effect of the A–N covalent bond stronger than ionic A–Cl and ionocovalent A–Se, as identified from analyses of bonding from overlap integral, charge transfer, electron localization function mapping. Electronic density of states shows semi-conducting behavior due to the tetravalent character of A. The resulting overall pseudo-binary compounds are expressed formally with full ionization as {AN}Cl and {A2N2}Se. Full article
(This article belongs to the Special Issue Ab Initio Modelling in Solid State Chemistry)

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