The journal Accounts of Chemical Research has published the review article Thermodynamic Principles Behind Mechanisms and Reactivities: Hydrogen Atom Abstraction and Related Radical Reactions, co-authored by Daniel Bím from the Department of Physical Chemistry.

The article addresses reactions involving hydrogen atom transfer: processes that underlie the function of many enzymes, participate in cellular respiration and photosynthesis, and are widely used in modern synthetic organic chemistry. Despite their prevalence, the rates and selectivities of these reactions are often difficult to predict.

The authors show that not only the overall thermodynamic driving force is decisive for reactivity, but also how transfers of electron and proton (i.e., the two particles that together constitute a hydrogen atom) are coupled during the reaction. This relationship is described using the concept of so-called off-diagonal thermodynamics, which enables quantitative prediction of reaction rates and selectivity and explains cases in which, for example, a stronger bond reacts preferentially over a weaker one.

Daniel Bím has been involved in this topic since his PhD studies, when he began collaborating with Martin Srnec (J. Heyrovský Institute of Physical Chemistry) on the development of the fundamental principles of this concept. Martin Srnec then developed the theory further, incorporated it into the broader framework of coupled proton and electron transfers, and applied it to additional types of reactions. The present publication thus provides a comprehensive summary of several years of theoretical development as well as a continuation of the long-standing and successful collaboration between the two authors.

Petr Slavíček and Jiří Janoš together with Basile Curchod from Bristol University discuss the limits of trajectory-based approaches for photochemical simulations: https://pubs.acs.org/doi/10.1021/acs.accounts.4c00687

The funded project focuses on developing advanced nickel catalysts for efficient use in redox and photochemical reactions as an environmentally friendly alternative to methods that rely on precious and toxic metals.

The Laboratory of Computational Thermodynamics, in collaboration with Technische Universität Berlin, presents in a new study published in Molecular Pharmaceutics the capabilities of the quantum mechanics-aided COSMO-SAC model to predict the compatibility of drugs and polymers. This is a key aspect in the design of drug formulations based on amorphous solid dispersions. The related computational tool COSMOPharm is freely available on GitHub. The study was supported by the Czech Science Foundation (project 22-07164S).

A new work  “How Does Mg²⁺_(aq) Interact with ATP_(aq)? Biomolecular Structure through the Lens of Liquid-Jet Photoemission Spectroscopy”   was published Journal of the Amercial Chemical Society. The research team PHOTOX from our department has provided the interpretation of the experimental results.