Charge Density for Physical Properties in Crystals

Dear Colleagues,

In 1988, the Nobel laureate Roald Hoffman stated: “many solid chemists have isolated themselves from their organic or even inorganic colleagues by choosing not to see bonds in their materials”. He was right, though at that time it was already known that most chemical and physical properties of solids, including symmetry, stiffness, and thermal/electrical conductivity, rely on their bulk network of covalent and noncovalent bonds. Since Hoffman’s provocation, diffraction technology has made impressive advances, mostly in the quality/sensitivity of detectors and in the power of sources, fostering the blossom of rich synchrotron and neutron user communities. At the same time, novel computational electron density (ED)-based methods have been developed, such as wavefunction-constrained refinement, DFT-advanced computational setups, spin-resolved charge density, and Hirshfeld atom refinement, which allow investigating chemical bonding in solids with an unprecedented level of detail.

In this context, the quantum theory of atoms in molecules developed by Richard Bader and coworkers provides several well-defined descriptors of bonding interactions, all based on the ED analysis. However, quantitative links between ED and physical properties often represent a challenge. How are measurable macroscopic responses (directly or indirectly) related to ground-state ED? To what extent do correlations on a larger scale (thermoelectricity, pyroelectricity, shape memory, etc.) depend on local and nonlocal ED quantitative descriptors? Can the latter be employed to predict, at least tentatively, the macroscopic behavior of complex materials? These exciting questions inspired this Special Issue of Crystals dedicated to “Charge Density for Physical Properties in Crystals”.

We warmly invite experts in the field to submit their contributions on these topics. Manuscripts can be related to theoretical and/or experimental aspects of charge density in both organic and inorganic solid-state materials. The focus should preferentially be on correlations among crystal/defect structure, charge density, and measurable properties, including chemical reactivity and molecular recognition. See the keyword list below for further information on the covered topics; feel free to contact us if more details are needed.

Prof. Dr. Leonardo Lo Presti
Dr. Raffaella Soave
Guest Editors

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 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. 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 2600 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.

• Advances in experimental and theoretical charge density methods
• Charge density and molecular recognition, including application in crystal structure prediction and drug design
• Charge density as a tool to explain and predict measurable physical and chemical properties
• Charge density and correlated responses (thermoelectricity, piezoelectricity, pyroelectricity, shape-shifting materials)
• Spin-resolved charge density and magnetism
• Charge density for nonlinear optical applications
• Charge density and properties of complex nets, such as metal organic frameworks and supramolecular assemblies
• Charge density for biological and pharmacological applications
• Charge density in defective solids