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 […]
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 […]
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
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 […]
At the beginning of September our group member Carlos participated in a satellite meeting from WATOC: Chemical Bonds at the 21st Century. The name is quite illustrative: we were discussing about all kinds of bonds (old and new), and about the theoretical tools that we can use to describe them. Carlos presented a poster entitled […]
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 […]
One of the tradition of the group is going somewhere together for one day during the summer time. The last year we went at the mountains so this year the beach is mandatory then we went to Knokke! On July 27th we enjoy a cloudy and windy morning walking on the sea side and lunch […]
One week of conference is starting today (July 17th, 2017) here in Leuven. [Here is the official website!] Our group and the entire Quantum Chemistry Division is very glad to host all the participants and the invited speakers that come from different countries. The conference is organised by Prof. Jeremy Harvey and Prof. Arnout Ceulemans, together […]
Today 2nd of June 2017 in Brussels is the VSC User Day!! [link] The VSC (Flemish Supercomputing Center) is routinely used by our group to run a large number of calculations, and thus is of great importance to us. Three members of the group (Andrea, Carlos, and Eliot) participated by bringing a poster that illustrates […]
On March 30th and 31st in Lisbon (Portugal) was organized the 6th edition of eCOSTbio scientific workshop. Milica attended the meeting presenting her work about the challenges of calculating non-heme iron complexes. Most precisely she is working on canonical (CC) and local coupled cluster calculations (LCC) applied on hydrogen atom transfer reaction catalyzed by FeIVO(NH3)5. […]
