Host: TH Department

Computational Understanding of Electrochemical Energy Storage Materials

The complete electrification of the transport sector will require batteries that can be made from abundant chemical species and exhibit significantly greater energy density than current Li-ion batteries. [more]

Blending Old Concepts with Data-driven Approaches to Discover and Classify Homogeneous Catalysts

Sabatier’s principle,[1] developed in the first decades of the 20th century, states that an ideal catalyst should bind a substrate neither too strongly nor too weakly. Today, this simple idea provides the fundamental underpinning for “volcano plots”,[2,3] which are abundantly used in heterogeneous and electrocatalysis.[4] [more]

Theoretical Perspectives on Proton-Coupled Electron Transfer

Proton-coupled electron transfer (PCET) reactions play a vital role in a wide range of chemical and biological processes. This talk will focus on the theory of PCET as well as illustrative applications to catalysis and energy conversion processes. [more]

Accurate Description of Correlated Physics of Bulk Materials using Diagrammatic Methods and Quantum Embedding

This talk will give an overview of continuing work in the Chan group to describe correlated electron materials with high-level quantum chemistry methods. [more]

Towards Predicting the Charge of Electrochemical Interfaces

The charge of an electrochemical interface helps to determine its chemical reactivity and macroscopic electrostatic properties. However, predicting the charge at an electrochemical interface is challenging because it generally requires both the electronic structure of the interface, and the thermodynamically averaged spatial distribution of the electrolyte. Due to this difficulty, interfacial charge prediction remains an open problem in computational electrochemistry. [more]
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