Events in physical chemistry.

Understanding and adapting to the inexorable rise of machine learning in physical sciences

Machine learning is transforming many aspects of people's lives at an extraordinary rate, as shown by the appearance and adoption of large language models, such as chatGPT. It is (at a slower and less successful rate) showing up in physical sciences, appearing in up to 10% of new papers in some areas. Some of these papers are excellent, while many do not meet traditional scientific publishing standards.

RESCHEDULED: Chirality Magic from Magic-Sized Clusters

Magic-sized clusters (MSC) are identical CdS inorganic cores that maintain a closed-shell stability, inhibiting conventional growth processes. Because MSCs are smaller than nanoparticles, they can mimic molecular-level processes, and because of their small size and high organic-ligand/core ratio, MSCs have “softer” inter-particle interactions, with access to a richer phase diagram beyond the classical close packed structures seen with larger particles.

The Other Side of Entropy

Abstract: Following its inception in the mid-19th century, our understanding of thermodynamic entropy has undergone many revisions, most notably through the development of microscopic descriptions by Boltzmann and Gibbs, which led to a deep understanding of equilibrium thermodynamics.

X-PHOTON LITHOGRAPHY FOR OPTICAL NANOPRINTING

Laser direct writing employing multi-photon 3D polymerisation is a technique famous for fusion of high-throughput and fine features down to hundreds of nm. It is already established as a scientific prototyping field and entering industry as an additive manufacturing tool used in various fields such as micro-optics, nanophotonics, biomedicine, metamaterials, programmable materials, etc. In seminar the principles of the method will be introduced, and current state-of-the-art achievements will be shown.

Statistical Estimates of Molecular Biophysics Descriptors of Nanoparticle Protein Coronas

Abstract: A nanoparticle (NP) entering the human body results in the formation of a nano-bio interface in which a variety of proteins play a major role, forming a nanoparticle protein corona (NPC). Recently, studies of the NPC’s biophysical properties have become a major area of research. It is important to understand, characterize and model the biophysical properties and the molecular interactions related to NPCs in biological environments. Understanding these processes should be achieved at a detailed atomic level, however, molecular studies of NPC models are lacking.

Unlocking Realism in Molecular Simulations with Data-Driven Many-Body Potentials

Molecular simulations are instrumental in gaining detailed insights into the properties of complex systems, from biomolecules to materials. At the heart of these simulations is the potential energy function (PEF), which maps out the multi-dimensional energy landscape of the system in question. The accuracy of the PEF is crucial, as it dictates the realism and, consequently, the predictive power of any simulation.

Modeling Electronic Effects at Materials Interfaces

Abstract: Functionality is imparted by interfaces, and an atomic-scale understanding of interfacial chemical physics is needed to address fundamental questions in energy storage and conversion, sensing, geochemistry, and even the origins of life. These areas are unified by challenges presented by the coupling between solid-state electronic processes and solution-phase chemical dynamics, from electrode-electrolyte interfaces in batteries to liquid-semiconductor interfaces in sensing and catalysis.

Chemistry in nanometer beakers: Towards a theory of reactions in atmospheric aerosol

Abstract: In this talk I will review some of our recent work concerning reactions of trace atmospheric gases with aqueous aerosol. I will discuss some of the theoretical tools we have developed to study reactions in strongly heterogeneous environments, including the use of reactive intermolecular potentials and novel path sampling algorithms. When wedded to a molecular theory of mass transfer kinetics we have developed, these tools enable us to explain the dependence of gas uptake measurements on aerosol composition.

A closer look at molecular self-assembly with the transmission electron microscope

Abstract: Molecular self-assembly is pervasive in the formation of living and synthetic materials. Knowledge gained from research into the principles of molecular self-assembly drives innovation in the biological, chemical, and materials sciences. Self-assembly processes span a wide range of temporal and spatial domains and are often unintuitive and complex. Studying such complex processes requires an arsenal of analytical and computational tools.

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