Oxford Primer Published

Very recently, Oxford University Press published the ‘Computational Chemistry’ primer that I wrote over the last three years or so. Within the quite tight space limitations of the excellent Oxford Chemistry Primers series, this book sets out to give an overview of the different computational methods that are used nowadays in Chemistry. Inevitably, this means that […]

Ladies@Science 2018

Last April 18th we participated in the Ladies@Science event that is organized yearly by the KU Leuven Faculty of Science. The main idea behind it is to get young high school girls interested in science, and also to let them have a glimpse of what doing real science actually looks like. In our workshop (entitled […]

New paper: QM/MM methods for free energies and photochemistry

Eliot and Jeremy have recently published a short review on QM/MM in Current Opinion in Structural Biology. It focuses on recent development for computing free energies using accurate QM-based potential energy expressions and new applications to photochemistry with polarizable force field and improved electronic coupling. You can find the paper in the journal page: https://www.sciencedirect.com/science/article/pii/S0959440X17300854

New paper! Computational insight into the origin of unexpected contrast in chiral markers as revealed by STM

We started the year with great news: our paper on simulation of Scanning Tunneling Microscopy (STM) images of self-assembled layers just got published in Nanoscale! We studied how internal substituents such as methyl and hydroxyl can affect the appearance of  alkyl chains in Scanning Tunneling Microscopy (STM ) images of organic layers at the liquid-graphite […]

WATOC 2017

From 27th of August until 1st of September GASTEIG Cultural Center in Munich was hosting WATOC, the largest theoretical chemistry conference WATOC until now. Jeremy, Milica, Eliot and Ana attended the conference where they had the opportunity to present their work and learn about new things. The conference was organized in 6 parallel sessions, so […]