04.09.2024 Our newest publications in collaboration with IPAT: https://pubs.acs.org/doi/10.1021/acs.langmuir.4c00921 and INES http://dx.doi.org/10.1002/celc.202400336 are now online.
18.4.2024 We welcome Leonard Schnelting as new doctoral researcher in the project "Prediction and surrogate modelling of thermodynamic properties of mixtures with application to the inverse design under uncertainty" in the Priority Programme Carnot Battery. This is a joint project with Prof. Ulrich Römer, thus he will work parttime in both institutes.
15.08.2023 We welcome Aditya Kale as new doctoral researcher in the project "Design and (nano)engineering of PEMFC cathode catalyst layers to boost the efficiency and life-time under aviation conditions" in the cluster of excellence SE2A.
25.07.2023. Our publication "Molecular dynamics studies of the solubility behavior of carbon dioxide (CO2), difluoromethane (R‐32), 1‐chloro‐3,3,3‐trifluoropropene (R‐1233zd(E)) and 2,3,3,3‐tetrafluoro‐1‐propene (R‐1234yf) in pentaerythritol tetra(2‐ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate (PEC4) and pentaerythritol tetraoctanoate (PEC8)" in the Journal of Computational Chemistry is now online http://doi.org/10.1002/jcc.27196. Congratulations Jan!
07.07.2023 our proposal "Flipped Pathway to Molecular Simulation" in the ProDiGi funding line was granted. We are looking forward to the collaboration with our international partners Dr. Lucas Paul Luchemba (Dar Es Salaam, Tansania), Prof. Lucianno Costa (Universidade Federal Fluminense, Brasilien) und Prof. Andrew Paluch (Miami University Oxford, Ohio, USA)
03.07.2023. We welcome Stefan Ringe as SE2A fellow in our group. Stefan is assistent professor in the Faculty of Chemistry at Korea University, and visits the group for 2 months as Research Fellow in the SE2A Cluster. His group is employing computer simulations to electrochemical problems, starting from atomic, quantum chemical simulations up to the multiscale-modelling of batteries. In the SE2A cluster, he is working on electrochemical interfaces by combining quantum chemical and atomistic simulation techniques (QM/MM).
02.11.2022 We welcome Miriam Sprick as new PhD student in our group. As fellow in the PhD programme "Drug Discovery and Cheminformatics for New Anti-Infectives (iCA)" her work will focus on solubility predictions for organometallic complexes by molecular simulation.
![[Translate to English:] Grüße aus Seoul](/fileadmin/_processed_/b/c/csm_photo1665565187__2__ba79db89eb.jpeg)
21.10.2022 Currently, Sahar is spending a Stay Abroad, funded by the SE2A Doctoral Researchers Programme, at the Korea University in Seoul. In the "Computational Modeling Lab" of Prof. Stefan Ringe she will apply the DFT-CES approach of coupling MD and DFT simulations to gain a better understanding of the reaction conditions in the electrocatalytic synthesis of alternative aviation fuels. We wish her every success with her project!
08.12.2021 Our new paper "Comparison of the GAFF, OPLSAA and CHARMM27 force field for the reproduction of the thermodynamics properties of furfural, 2-methylfuran, 2,5-dimethylfuran and 5-hydroxymethylfurfural" in Fluid Phase Equilibria is now online.
20.07.2021 Congratulations to Andreas Mecklendfeld , who successfully defended his thesis and graduated with his PhD.
08.07.2021 Watch here the presentation of Gabriele Raabe on the 21th Symposium on Thermophysical Properties.
04.01.2021 Gabriele Raabe is new member of the Editorial Advisory Board of Journal of Chemical & Engineering Data der American Chemical Society (ACS)