Special Issue "Data-Driven Research in Physical Chemistry"
A special issue of Physchem (ISSN 2673-7167).
Deadline for manuscript submissions: 30 June 2022.
Interests: metal ion batteries; solar cells; computational spectroscopy; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue in Computation: Atomistic Modeling of Materials and Processes in Post-Silicon Solar Cells
Special Issue in Mathematics: Computational Spectroscopy
Special Issue in Molecules: Molecular Materials for Energy Conversion and Storage Technologies
Special Issue in Physchem: Physical Chemistry Perspectives for the New Decade
Interests: semiempirical methods; machine learning; electronic structure calculations
Interests: computational design of new porous organic cages; photo-responsive smart functional molecular materials; organic ferroelectrics; design cage catalysts for CO2 capture and conversion
Data-driven solutions have the potential to address both long-standing and newly emerging problems in the natural sciences. Specifically, machine-learning approaches have broken new ground, for example, in the construction of interatomic potentials and energy functionals for systems where traditional analytic or numeric solutions have been unsatisfactory.
In this Special Issue, we aim to publish papers that use or develop data-driven methods, including machine-learning- and artificial-intelligence-based approaches, to solve research problems in physical chemistry. Topics include but are not limited to the use of data-based techniques for
- Energy functionals;
- ODE solvers;
- Vibrational and electronic spectroscopy;
- Molecular dynamics;
- Structure–property relationships of materials;
- Data driven/ML-based optimization of processes in materials and catalysis.
We also encourage authors to submit papers that use data-based approaches in research areas relatively less impacted by them to date as well as papers using machine learning from big datasets, as well as from sparse (small) datasets.
Dr. Sergei Manzhos
Dr. Pavlo Dral
Dr. Shan Jiang
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. Physchem 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 1000 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.
- machine learning
- artificial intelligence