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Women’s Special Issue Series: Recent Advances in Molecular Crystal Materials

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: 20 June 2024 | Viewed by 3329

Special Issue Editors


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Guest Editor
Key Laboratory of Sensors Technology, Beijing Information Science & Technology University, Beijing 100192, China
Interests: smart materials; surface and interface science; composites; self-assembly; sensors; pulsed electric field technique; electromagnetic functional material
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Guest Editor
College of Energy Engineering, Zhejiang University, Hangzhou 310058, China
Interests: microfluidic chip technology; micro-nano manufacturing and assembly; nanomagnetics; magnetic-driven micro-nano robots

Special Issue Information

Dear Colleagues,

As a female scientist, I know that it is harder for woman to conduct scientific research. However, both men and women have their own unique skills and can become excellent researchers. Scientific research requires men and women to participate together. However, according to UNESCO's latest report, there are fewer woman in science-related fields. One-third of global science researchers are women, and the gender gap is wider at higher levels. The international community has encouraged women and girls to participate in science and has established the “International Day of Women and Girls in Science”. To encourage more women to join and take an interest in science, International Journal of Molecular Sciences is launching a Special Issue titled: “Women’s Special Issue Series: Recent Advances in Molecular Crystal Materials”. This Special Issue is intended to provide an overview of some of the latest results and key findings in the field of molecular crystal materials. Articles for which the lead authors are women or those that are completely authored by women are encouraged. We welcome submissions from all authors, irrespective of gender.

Dr. Qingwei Liao
Dr. Xiuyu Wang
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.

Women’s Special Issue Series

This Special Issue is part of IJMS's Women’s Special Issue Series, hosted by women editors for women researchers. The Series advocates the advancement of women in science. We invite contributions to the Special Issue whose lead authors identify as women. The submission of articles with all-women authorship is especially encouraged. However, we do welcome articles from all authors, irrespective of gender.

Published Papers (1 paper)

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Review

40 pages, 2561 KiB  
Review
Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials
by Ewa Napiórkowska, Katarzyna Milcarz and Łukasz Szeleszczuk
Int. J. Mol. Sci. 2023, 24(18), 14155; https://doi.org/10.3390/ijms241814155 - 15 Sep 2023
Cited by 4 | Viewed by 3065
Abstract
Since its inception, chemistry has been predominated by the use of temperature to generate or change materials, but applications of pressure of more than a few tens of atmospheres for such purposes have been rarely observed. However, pressure is a very effective thermodynamic [...] Read more.
Since its inception, chemistry has been predominated by the use of temperature to generate or change materials, but applications of pressure of more than a few tens of atmospheres for such purposes have been rarely observed. However, pressure is a very effective thermodynamic variable that is increasingly used to generate new materials or alter the properties of existing ones. As computational approaches designed to simulate the solid state are normally tuned using structural data at ambient pressure, applying them to high-pressure issues is a highly challenging test of their validity from a computational standpoint. However, the use of quantum chemical calculations, typically at the level of density functional theory (DFT), has repeatedly been shown to be a great tool that can be used to both predict properties that can be later confirmed by experimenters and to explain, at the molecular level, the observations of high-pressure experiments. This article’s main goal is to compile, analyze, and synthesize the findings of works addressing the use of DFT in the context of molecular crystals subjected to high-pressure conditions in order to give a general overview of the possibilities offered by these state-of-the-art calculations. Full article
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