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 […]

Conference EJD-TCCM in Leuven

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 […]

VSC User Day 2017

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 […]

eCOSTbio meeting 2017

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. […]