Advances in Physical Chemistry: From Theory to Applications

Dear Colleagues,

Physical chemistry deciphers the behaviour of macromolecules, molecules, atoms, electrons and energy flow to explain how matter is built in different configurations and transformed. This Special Issue showcases next-generation theories and tools that turn such insight into practical innovation and commercialization: 

• High-level electronic-structure methods—multi-reference, quantum Monte-Carlo and machine-learned potentials—deliver quantitative catalytic cycles and materials–genome pipelines.
• Non-equilibrium thermodynamics paired with ultrafast spectroscopy map carrier dynamics in solar-energy and photocatalytic devices.
• Machine learning-driven protocols in chemistry.
• In situ surface imaging and single-molecule force spectroscopy visualize charge-transfer events at electrified interfaces.
• Physics-guided models accelerate CO₂ capture, green-hydrogen production and closed-loop polymer design on the road to carbon neutrality.
• A combination of synthetic approaches, spectroscopy and computational methods is used to develop commercial applications in medicine and engineering.

We welcome original research articles, communications and comprehensive reviews spanning theoretical, fundamental and applied physical chemistry, including computational advances and cross-disciplinary work at the interface with medicine, biology and engineering. Approaches outside the typical physical chemistry box will also be welcomed, such as those that connect physical chemistry to commercialization, medicine and human rights. We will welcome research and review papers with a focus on commercial aspects, including commercial applications in energy, materials and health, as this is a groundbreaking approach to breaking the taboo in physical chemistry. 

Prof. Dr. Khashayar Ghandi
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 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 250 words) can be sent to the Editorial Office for assessment.

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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.