Journal Club

Journal club is a presentation by the CCC group member covering several journal articles pertaining to a particular narrow (and often debated) topic and presented at the group seminar. You can browse and download our 1-slide journal clubs below.

Chemistry

Chiral phosphoric acid catalysis mechanism
H/Tt/Pn/Ch/X Bonds
High temperature superconductivity
Inducing crystallinity in covalent triazine frameworks
Intramolecular dispersion​
Intermolecular covalent interactions
Many facets of aromaticity
​New types of chemical bonds 
​Outline of a transition-state hydrogen-bond theory​
Reaction mechanisms
​Recent developments in ORR catalysis
​SOMO-HOMO inversion
Substituents effects on non-covalent interactions between aromatic systems​
​The Na•••B bond conundrum
​Ultrashort H•••H contacts
​Unconventional chirality

Good practices

Accurate Gas Enthalpies of Formation
Counterpoise correction in DFT
Let’s be F.A.I.R: Good practices for chemical data
​Reproducibility in DFT
​Best practices for implicit solvent models
Best practices for non-Aufbau configurations 

Methods

Challenges in modelling electrochemical energy materials
Minimum energy conical intersections
Non-adiabatic excited state dynamics with machine learning

Machine learning

Breaking the equivariance
Deep learning – the death of physics-based kernel representations?
Escaping the curse of dimensionality
Examples of inverse molecular design
Foundational models: Can they do it all?
ML-based prediction of partial atomic charges
Text- and table-based language models that mine materials science literature
​The importance of data in chemistry
Uncertainty in LLMs
XAI methods in chemistry