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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/chemr…
Check out @_andrealevy and Simon's work on predicting the location of transition metal ions in protein structures ⬇️
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
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/ac…
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.
Come join us in Lausanne and learn about MiMiC. #compchem
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
We collaborated with many great scientists* on this article discussing of mechanochromism in layered hybridge perovskites. ⤵️ onlinelibrary.wiley.com/doi/abs/10.100… *Including @jovana_v_milic @SmartEnergyMat @MerkleInstitute @brunoehrler @la_muscarella @ducinskas @lcbc_epfl @nicasati @lpi_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 doi.org/10.1021/acs.ac…
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/s4146…
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 pubs.acs.org/doi/10.1021/ac…
New #compchem preprint from the lab on a MTS algorithm for trajectory surface hopping simulations in CPMD chemrxiv.org/engage/chemrxi…
We are looking for a PostDoc. Join us!
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-p…
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/s4146…
nature.com
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...
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/content/7/17/e…
#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/s4158…
nature.com
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...
Check out our review on organic spacers in 2D perovskites out now in @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 onlinelibrary.wiley.com/doi/10.1002/hl…
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/ac… @ACS4Authors
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