@lcbc_epfl

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

 Lausanne, Switzerland
epfl.ch/labs/lcbc/
Joined February 2021
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  • Following90
  • Followers227
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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 pubs.acs.org/doi/10.1021/acs…
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Work by @muratmkilic Polydefkis @PhiloSophieKatt and @chem_toth 🧬2/2
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Check out the latest work by @JuVillard @muratmkilic on finding realistic low-lying peptide structures using surrogate based genetic algorithm optimization and DFT doi.org/10.26434/chemrxiv-20…
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Check out @_andrealevy and Simon's work on predicting the location of transition metal ions in protein structures ⬇️
Simon Duerr@simonduerr23 Aug 2022
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 xitter.cf/biorxivpreprint/status…
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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. pubs.acs.org/doi/10.1021/acs…
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LCBC EPFL retweeted
CECAM@cecamEvents19 Jul 2022
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.
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Come join us in Lausanne and learn about MiMiC. #compchem
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We collaborated with many great scientists* on this article discussing of mechanochromism in layered hybridge perovskites. ⤵️ onlinelibrary.wiley.com/doi/… *Including @jovana_v_milic @SmartEnergyMat @MerkleInstitute @brunoehrler @la_muscarella @ducinskas @lcbc_epfl @nicasati @lpi_epfl

Reversible Pressure‐Dependent Mechanochromism of Dion–Jacobson and Ruddlesden–Popper Layered Hybrid...

A reversible mechanochromism of Dion–Jacobson and Ruddlesden–Popper layered hybrid perovskites based on 1,4-phenylenedimethylammonium and benzylammonium spacers is demonstrated in the 0–0.35 GPa...

advanced.onlinelibrary.wiley.com
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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 doi.org/10.1021/acs.accounts…
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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 nature.com/articles/s41467-0…
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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@ACSEnergyLett22 Sep 2021
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 pubs.acs.org/doi/10.1021/acs…
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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
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pubs.acs.org/doi/10.1021/acs…

Naphthalenediimide/Formamidinium-Based Low-Dimensional Perovskites

Abstract. Low-dimensional hybrid perovskites have emerged as promising materials for optoelectronic applications. Although these materials have already dem

pubs.acs.org
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New #compchem preprint from the lab on a MTS algorithm for trajectory surface hopping simulations in CPMD chemrxiv.org/engage/chemrxiv…

A multiple time step algorithm for trajectory surface hopping simulations | ChemRxiv

A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for...

chemrxiv.org
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We are looking for a PostDoc. Join us!
Psi-k@Psik_Network22 Jul 2021
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... psi-k.net/jobs/postdoc-posit…
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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 ➡️nature.com/articles/s41467-0…

Multimodal host–guest complexation for efficient and stable perovskite photovoltaics

Nature Communications - It remains a challenge to achieve a balance between performance and stability, as well as addressing the environmental impact of perovskite solar cells. Here, the authors...

nature.com
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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 advances.sciencemag.org/cont…
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#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 📢 nature.com/articles/s41586-0…

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

Nature - Incorporation of the pseudo-halide anion formate during the fabrication of α-FAPbI3 perovskite films eliminates deleterious iodide vacancies, yielding solar cell devices with a...

nature.com
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Check out our review on organic spacers in 2D perovskites out now in @HelvChimActa.
HelvChimActa@HelvChimActa7 Apr 2021
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 onlinelibrary.wiley.com/doi/…
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Our work on the origin of the asymmetric photoluminescence spectra of CsPbBr3 led by alumna Ariadni now on the Supp. Cover of @JPhysChem Letters. Work in collab with @lpi_epfl. Check out the paper here: pubs.acs.org/doi/10.1021/acs… @ACS4Authors
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