π Today we welcome Deniz, student at the @freieuniversitaet.bsky.social! She will be working in Sebastian MateraΒ΄s group on βAdvanced Numerical Methods for Chemical Kineticβ.
When not in the office, Deniz plays the piano and likes taking portrait pictures! πΉπΈ
Welcome Deniz! π
04.08.2025 12:18 β π 0 π 0 π¬ 0 π 0
Before that, Tom obtained his #PhD in Computational Chemistry from the @unisouthampton.bsky.social with a thesis in Coupling of Modern Computational Techniques to Study the Oxygen Reduction Reaction.
30.07.2025 09:13 β π 0 π 0 π¬ 0 π 0
π Today we welcome Tom, Research Associate at BAM in the group of @molecularxtal.bsky.social. Tom will collaborate with Julian on "Active learning methods using force bias Monte Carlo".
Welcome Tom! π
30.07.2025 09:13 β π 0 π 0 π¬ 1 π 0
PhD or Postdoctoral position (m/f/d)
π£We are looking for a full-time PhD or Postdoctoral researcher, working on "Interpretable Machine Learning for Catalytic Reaction Network Discovery", together with @giammingbird.bsky.social within the group of Christoph Scheurer π£
β Details available π
jobs.fhi.mpg.de/jobposting/8...
29.07.2025 07:58 β π 0 π 0 π¬ 0 π 0
3οΈβ£ What are the implications for the future?
Advancements in optoionics could accelerate the energy revolution by optimizing materials for efficient energy storage and generation, requiring expertise in electronic-structure theory and machine learning.
17.07.2025 07:49 β π 0 π 0 π¬ 0 π 0
2οΈβ£ What is new?
The paper highlights the potential of computational modeling to guide the development of materials that integrate battery and photovoltaic cell functionalities.
17.07.2025 07:44 β π 0 π 0 π¬ 1 π 0
1οΈβ£ What is the paper about?
It discusses optoionics, a field that combines #photovoltaic power generation with electrochemical charge storage, and explores computational modeling to advance #solarbattery materials. ππ
17.07.2025 07:44 β π 0 π 0 π¬ 1 π 0
Advancing our understanding of optoionic effects for the design of solar batteries: a theoretical perspective - IOPscience
Advancing our understanding of optoionic effects for the design of solar batteries: a theoretical perspective, Rinaldi, Matteo, Kick, Matthias, Reuter, Karsten, Carbogno, Christian
πCongrats Matteo, Matthias and @carbogno.bsky.social, whose paper "Advancing our understanding of optoionic effects for the design of solar batteries: a theoretical perspective" is now online at JPhys Materials @ioppublishing.bsky.social!π
πLink: iopscience.iop.org/article/10.1...
πPaper digest π
17.07.2025 07:44 β π 1 π 0 π¬ 1 π 0
3οΈβ£What are the implications for the future?
Insights into the structural changes and defect dynamics that enhance LTO's performance, paving the way for the development of more efficient and stable anode materials in next-generation Li-ion batteries.
16.07.2025 07:03 β π 0 π 0 π¬ 0 π 0
2οΈβ£ What is new?
The study presents a high-performing blue LTO material with enhanced electronic conductivity. Using advanced spectroscopy and theoretical models, it evidences oxygen vacancy formation and examines Li-ion and polaron interactions, plus polaron stability on the LTO surface.
16.07.2025 07:03 β π 0 π 0 π¬ 1 π 0
1οΈβ£ What is the paper about?
It investigates the enhancement of spinel Li4Ti5O12 (LTO) as an anode for all-solid-state Li-ion batteries by overcoming its poor conductivity using tailored sintering to create oxygen vacancies.
16.07.2025 07:03 β π 0 π 0 π¬ 1 π 0
3οΈβ£What are the implications for the future?
The joint theoretical-experimental approach enhances understanding of interfacial bonding in hybrid electrolytes, aiding targeted material engineering for high-performance lithium-ion batteries, potentially boosting their performance in future applications.
15.07.2025 09:30 β π 0 π 0 π¬ 0 π 0
2οΈβ£What is new?
A novel method combining advanced NMR techniques with DFT simulations to explore the surface structure of AlPO4, a ceramic model in hybrid electrolytes. This approach offers detailed insights into AlPO4 surface hydroxylation and organic bonding motifs, surpassing NMR or DFT alone.
15.07.2025 09:30 β π 0 π 0 π¬ 1 π 0
1οΈβ£What is the paper about?
It explores next-gen high-performance lithium-ion batteries by engineering hybrid electrolytes of polymer and ceramic components. It highlights using NMR spectroscopy and DFT simulations to study interfaces and ion dynamics, with AlPO4 as a model for the ceramic component.
15.07.2025 09:30 β π 0 π 0 π¬ 1 π 0
3οΈβ£What are the implications for the future?
The findings indicate that understanding templating effects could enable targeted synthesis of HOI materials. Proposed incremental learning routes may expand the model, boosting future research and development.
10.07.2025 06:43 β π 0 π 0 π¬ 0 π 0
2οΈβ£What is new?
The study presents an explainable machine learning model with over 70% accuracy for predicting HOI structure types from reactants, highlighting key structural and electrostatic features of organic cations that impact the inorganic substructure.
10.07.2025 06:43 β π 0 π 0 π¬ 1 π 0
1οΈβ£What is the paper about?
The paper investigates hybrid organicβinorganic (HOI) antimony and bismuth halides, focusing on their structural, electronic, and optical properties. It addresses synthesis routes and templating effects using a machine learning model to predict HOI structure types.
10.07.2025 06:43 β π 0 π 0 π¬ 1 π 0
π Christoph DΓ€hn and @carbogno.bsky.social joined ASESMA 2025 in Ghana, delivering theoretical and hands-on sessions on vibrational dynamics in solids, using @fhi-aims.bsky.social software packages. This year, ASESMA featured 51 participants from 17 African countries and lecturers from 4 continents!
09.07.2025 13:39 β π 1 π 0 π¬ 0 π 0
3οΈβ£What are the implications for the future? Advancements in this paper could accelerate the discovery of new magnetic materials by reducing the computational cost and time of density-functional theory (DFT) calculations, enhancing screening and discovery processes.
08.07.2025 10:07 β π 0 π 0 π¬ 0 π 0
2οΈβ£What is new? A spin-informed graph neural network that incorporates spin degrees of freedom while maintaining physical symmetries, extending existing uMLIPs to simulate magnetic orderings. The paper also presents an anomaly detection approach to enhance dataset quality and model accuracy.
08.07.2025 10:07 β π 0 π 0 π¬ 1 π 0
1οΈβ£What is the paper about? It presents a universal machine-learning interatomic potential (uMLIP) framework for simulating magnetic ordering in materials, utilizing a spin-informed graph neural network to enhance magnetic property simulations and dataset quality.
08.07.2025 10:07 β π 0 π 0 π¬ 1 π 0
Spin-informed universal graph neural networks for simulating magnetic ordering | PNAS
The screening and discovery of magnetic materials are hindered by the computational
cost of first-principles density-functional theory (DFT) calcul...
π Congratulations to our alumnus Wenbin and collaborators, whose paper "Spin-informed universal graph neural networks for simulating magnetic ordering" is now online on
@pnas.org
! π
πPaper link: www.pnas.org/doi/10.1073/...
πPaper digest π
08.07.2025 10:07 β π 1 π 1 π¬ 1 π 0
1οΈβ£What is the paper about?
It presents a universal machine-learning interatomic potential (uMLIP) framework for simulating magnetic ordering in materials, utilizing a spin-informed graph neural network to enhance magnetic property simulations and dataset quality.
08.07.2025 10:05 β π 1 π 0 π¬ 0 π 0
π Today we welcome Cao Khanh Nam, winner of Jugend forscht for this year. He will be visiting our department for one week and especially diving into Light Matter Interactions in Energy Materials with Matthias Kick and his group! π
www.jugend-forscht.de
30.06.2025 06:58 β π 0 π 0 π¬ 0 π 0
3οΈβ£ What are the implications for the future?
The implications for the future include the potential acceleration of the energy revolution through the development of integrated materials for energy storage and generation, guided by advanced computational modeling.
24.06.2025 10:33 β π 1 π 0 π¬ 0 π 0
2οΈβ£ What's new?
The paper highlights the intricacies of modeling optoionic effects for solar battery materials, discussing the underlying physical and chemical mechanisms, available computational tools, and the challenges in advancing this field.
24.06.2025 10:31 β π 0 π 0 π¬ 0 π 0
Computational material scientist @unisalzburg.bsky.social
Our Research: Creating knowledge as the basis of tomorrow's medicine!
Leibniz-Forschungsinstitut fΓΌr Molekulare Pharmakologie (FMP) in #BrainCityBerlin. Part of Forschungsverbund Berlin e.V.
Legal Notice: https://leibniz-fmp.de/legal-notice
Energy at the interface: e-conversion bridges photovoltaics, catalysis & batteries through nanoscience and mechanistic insight.
Website: https://www.e-conversion.de/
Scientist & Coordinator #MPG #TUM Center for Solar Batteries and Optoionic Technologies π©πͺπ¨βπ¬ with interests in #batteries, #materials & #automation
A multidisciplinary journal for open access research across the spectrum of energy science.
Published by @rsc.org π Website: rsc.li/energyadvances
Student-run account. We synthesize nanomaterials π§ͺ for energy storage, conversion and to understand the nano worldππ‘
Check us out: https://www.fkf.mpg.de/lotsch
Researcher working on hybrid metal halides @lotschgroup.bsky.social @ LMU Munich and MPI for solid state research π¨βπ¬
https://jabla.gitlab.io/
Vision & Motion. Stability & Plasticity. β¨Professor at University of Bonn.β¨ www.troselab.de
Flagship journal for @rsc.org, open access with no publication fee, all topics in chemistry. chemicalscience-rsc@rsc.org
Celebrating our 15th year in 2025! π Website: rsc.li/chemscience
We support #MaxPlanck researchers in founding science-based #startups by transforming cutting-edge #research into real-world solutions and incubating #innovation together.
β ππ£π£ππ¬ π‘π’πͺ: http://www.maximize-incubator.com
The Max Planck Institute for Molecular Genetics in Berlin. We want to understand how the genome works and how it is regulated, especially during embryonic development & disease. Imprint: https://www.molgen.mpg.de/impressum
FACS & Imaging Core Facility (flow cytometry, microscopy, histology) at Max Planck Institute for Biology of Ageing, Cologne, Germany. Posts by Christian Kukat.
@mpiage.bsky.social
https://www.age.mpg.de/facs-imaging
The European Molecular Biology Laboratory drives visionary basic research and technology development in the life sciences. www.embl.org
Part of Wellcome Sanger Institute and funded by Wellcome, we develop and deliver genomics-focused learning and training. Our events support scientific careers, as well as the equitable application of genomics into research and healthcare across the globe.
Die BAdW steht fΓΌr auΓeruniversitΓ€re Grundlagenforschung, ein internationales Netzwerk von Spitzenforschenden und den Dialog zwischen Wissenschaft, Politik und Gesellschaft.
www.badw.de
Electrochemistry for Energy Conversion research group is a part of the Max-Planck-Institute for Chemical Energy Conversion.
Research group leader: https://bsky.app/profile/viktorcolic.bsky.social
Official account of the MPI for Empirical Aesthetics. News about our multi-disciplinary research on aesthetic evaluation and perception of art. #EmpiricalAesthetics Imprint: ae.mpg.de/imprint