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Special Issue "Structure, Properties and Behavior of Solid Materials Explored by In-Silico and Experimental Methods"
Deadline for manuscript submissions: 31 December 2019.
Department of Industrial Engineering, University of Florence, via S. Marta 3, 50139 Florence, Italy
Interests: single crystal and microcrystalline powder X-ray diffraction; computational chemistry; molecular and crystal structures of organic compounds, API and metal complexes; structure-property relationships; supramolecular chemistry; phase transitions; polymorphism
It is well known that the structure and properties of a given substance are closely related to each other, therefore the knowledge of the molecular and crystal arrangement is often a fundamental prerequisite to account for its properties and behavior, be it a metal complex, an active pharmaceutical ingredient (including its solvates, co-crystals, salts and formulations) or, more in general, the fundamental constituent of a material with given chemical–physical properties and functions. Then this knowledge can be exploited for purpose-driven (selective recognition, catalysis, transport, chemosensing, gas-storage, etc.) design and synthesis of new chemical species. In this context, diffraction, microscopic, thermal and spectroscopic techniques, just to name a few, are very popular and largely used for the investigation of solid forms and, when used jointly, they provide an almost complete picture of a solid. On the other hand, in-silico studies (including crystal structure prediction methods, Monte Carlo and molecular dynamics simulations, and quantum chemical calculations, to name but a few) are a source of additional information (e.g. energy landscape, dynamic behavior, electronic features, etc.) that often complement and supplement experimental data allowing for new insights.
This Special Issue aims at gathering research articles in which experiments and modeling are used as a synergistic complementary approach to assessing the structure, properties and behavior of solid materials. Contributions should focus on the strength of a tandem approach (experimental and theoretical) in addressing the large variety of issues and problems related to solid forms.
Prof. Dr. Paola Paoli
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. Crystals is an international peer-reviewed open access monthly 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 1400 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.
- Molecular and crystal structure of materials
- Computational methods
- Structure-property relationships
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Authors: Patrizia Rossi, Paola Paoli*, Stella Milazzo, Laura Chelazzi, Andrea Ienco, Luca Conti
Title: Computational protocol for simulating the anisotropic lattice expansion in organic crystals
Authors: Paola Paoli, Andrea Ienco*, Patrizia Rossi