Laboratory of Prof. Ursula Röthlisberger @EPFL. DFT, ab initio MD, QM/MM simulations, photovoltaic materials and biological systems. Student-run account.
Is a charge transfer mechanism to detect oxidative DNA damage viable in both unraveled and packed DNA? Our computational investigation which compares the redox properties of native and damaged chromatin suggests that the answer is yes! 1/2 https://t.co/jtLFHe6vIJ
Check out the latest work by @JuVillard@muratmkilic on finding realistic low-lying peptide structures using surrogate based genetic algorithm optimization and DFT
https://t.co/ZMm2HUdGL1
Happy to present our new preprint on a deep-learning based method for rapid localization of transition metal ions in protein structures: Metal3D. Work done with @andrea_levy and @lcbc_epfl 1/6 https://t.co/cv1xrNEaAQ
Well done @adimishra1729 ! #NMR take on the incorporation of dimethylammonium into black perovskite CsPbI3. Does it incorporate? Only if you make it in a very specific way. #mechanochemistry and antisolvent-assisted route give strikingly different results.
https://t.co/QFWD7fg3y0
It's day 2 of the CECAM School "Multiscale Molecular Dynamics with MiMiC" in CECAM-HQ, @EPFL_en !
The participants are now listening to @foeroyingur's lecture on Advanced topics in QM/MM before enjoying a sunny lunch break.
Our account on recent advances in first-principles based molecular dynamics is now published in Acc. Chem. Res. @ACSPublications with contributions from François, @JuVillard and Slava #compchem https://t.co/3rdU9fh62c
Check out our new collaborative work on a co-solvent dilution strategy for cost-effective production of #perovskite solar mini modules. Ab initio molecular simulations reveal the effects of different solvents @LPI_EPFL@EPFL_chem_tweet https://t.co/6RIzZSaSd3
We are happy to have contributed DFT and classical MD simulations to this work on revealing the molecular mechanism of polyiodides converting Pb clustering #defects into high efficiency #perovskite solar cells with @lpi_epfl
Methylammonium Triiodide for Defect Engineering of High-Efficiency #Perovskite Solar Cells, a Letter by Alharbi, Krishna, Baumeler, Dankl, Fish, Eickemeyer, Ouellette, Ahlawat, Škorjanc, John, Yang, Pfeifer, Avalos, Pan, Mensi, Schouwink, Moser, et al https://t.co/B26irFOnrA
A postdoc position is available at the @EPFL, Switzerland in the development of classical and first-principles based, #machinelearning enhanced multiscale simulations and their application to #perovskite based #photovoltaic materials... https://t.co/shDbRrqU0y
What is phase transition pathway+mechanism from PbI₂ to #perovskite? Check our combined molecular simulations, 𝘪𝘯-𝘴𝘪𝘵𝘶 X-ray and Raman study of two-step process enabling low-temperature synthesis of phase-pure α-FAPbI₃ thin films @EPFL_CHEM_Tweet https://t.co/vPXxlQej6D
#Perovskite solar cell with world record efficiency (25.21%, bromide free)🥳 Molecular simulations revealing insights, glad to collaborate with prof. Jin Young Kim, Anders Hagfeldt & Michael Grätzel @lpi_epfl@EPFL_CHEM_Tweet@EPFL_en
📢 https://t.co/Qqe57Lrm4I