LCBC EPFL

Laboratory of Prof. Ursula Röthlisberger @EPFL. DFT, ab initio MD, QM/MM simulations, photovoltaic materials and biological systems. Student-run account.

[LCBC EPFL @lcbc_epfl]

Work by @muratmkilic Polydefkis @PhiloSophieKatt and @chem_toth 🧬2/2

[LCBC EPFL @lcbc_epfl]

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

[LCBC EPFL @lcbc_epfl]

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

[LCBC EPFL @lcbc_epfl]

Check out @_andrealevy and Simon's work on predicting the location of transition metal ions in protein structures ⬇️

[Simon Duerr @simonduerr]

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

[Dominik Kubicki @DominikJKubicki]

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

[CECAM @cecamEvents]

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.

[LCBC EPFL @lcbc_epfl]

Come join us in Lausanne and learn about MiMiC. #compchem

[Max Planck Institute for Solid State Research @mpifkf]

We collaborated with many great scientists* on this article discussing of mechanochromism in layered hybridge perovskites. ⤵️
https://t.co/8dO6xTimIr
*Including @jovana_v_milic @SmartEnergyMat @MerkleInstitute @brunoehrler @la_muscarella @ducinskas @lcbc_epfl @nicasati @lpi_epfl

[LCBC EPFL @lcbc_epfl]

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

[LCBC EPFL @lcbc_epfl]

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

[LCBC EPFL @lcbc_epfl]

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

[ACSEnergyLett @ACSEnergyLett]

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

[LCBC EPFL @lcbc_epfl]

https://t.co/Z5GMO3HjUq

[LCBC EPFL @lcbc_epfl]

Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites just out in @ChemMater @ACSPublications with contributions from @AhlawatParamvir @jahanbakhshi_f @markoml019 from our lab in collaboration with @lpi_epfl @lyndon_emsley @GrozemaGroup @jovana_v_milic

[LCBC EPFL @lcbc_epfl]

New #compchem preprint from the lab on a MTS algorithm for trajectory surface hopping simulations in CPMD https://t.co/qNZPyEOmug

[LCBC EPFL @lcbc_epfl]

We are looking for a PostDoc. Join us!

[Psi-k @Psik_Network]

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

[Dr. J⌬vana V. Milic @jovana_v_milic]

A host-guest complexation strategy for controlling FAPbI3-based perovskites🔶 for photovoltaics💡@NatureComms through great collaborative efforts @lpi_epfl @epflSB with @HongZha35333941 @lyndon_emsley @lcbc_epfl @uni_tue & others, with support @snsf_ch ➡️https://t.co/F1AjPsoIz0

[Paramvir Ahlawat @AhlawatParamvir]

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

[Paramvir Ahlawat @AhlawatParamvir]

#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

[LCBC EPFL @lcbc_epfl]

Check out our review on organic spacers in 2D perovskites out now in @HelvChimActa.

[HelvChimActa @HelvChimActa]

Organic Spacers in 2D #Perovskites: General Trends and Structure-Property Relationships by @jahanbakhshi_f @markoml019, M. Dankl, A. Boziki @AhlawatParamvir, Prof. Rothlisberger @lcbc_epfl @EPFL_CHEM_Tweet in @HelvChimActa #Graetzel_Issue @lpi_epfl https://t.co/1Vp00XZw8v