Theory Department - FHI der MPG's Avatar

Theory Department - FHI der MPG

@thdept-fhi-mpg.bsky.social

We focus on quantitative #modeling of #material properties and functions, especially in #catalysts and #energy conversion devices. Based in Berlin Dahlem. Website: https://www.fhi.mpg.de/th-department

63 Followers  |  129 Following  |  87 Posts  |  Joined: 28.02.2025  |  1.7859

Latest posts by thdept-fhi-mpg.bsky.social on Bluesky

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πŸ‘‹ Today we welcome Deniz, student at the @freieuniversitaet.bsky.social! She will be working in Sebastian MateraΒ΄s group on β€œAdvanced Numerical Methods for Chemical Kinetic”.

When not in the office, Deniz plays the piano and likes taking portrait pictures! πŸŽΉπŸ“Έ

Welcome Deniz! πŸ‘‹

04.08.2025 12:18 β€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

πŸ‘‹ 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! πŸ‘‹

30.07.2025 09:13 β€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0
PhD or Postdoctoral position (m/f/d)

πŸ“£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 πŸ“£

βž• Details available πŸ‘‡

jobs.fhi.mpg.de/jobposting/8...

29.07.2025 07:58 β€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

3️⃣ 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

2️⃣ 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

1️⃣ 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. πŸŒžπŸ”‹

17.07.2025 07:44 β€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0
Preview
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

πŸ‘Congrats 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!πŸ‘

πŸ”—Link: iopscience.iop.org/article/10.1...

πŸ“Paper digest πŸ‘‡

17.07.2025 07:44 β€” πŸ‘ 1    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

3️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

2️⃣ 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

1️⃣ 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0
Preview
The origin of enhanced conductivity and structure change in defective Li4Ti5O12: a study combining theoretical and experimental perspectives The spinel Li4Ti5O12 (LTO) has emerged as a promising anode material for the next generation of all-solid-state Li-ion batteries (ASSB), primarily due to its characteristic β€œzero strain” charge/discha...

πŸ‘Congrats to Yu-Te, Matthias, Christoph and collabs from @tum.de, Institut fΓΌr Angewandte Physik und Messtechnik, and @rwth.bsky.social, whose paper is now online at J. Mater. Chem. A @rsc.org! πŸ‘

πŸ”—Link: pubs.rsc.org/en/content/a...

πŸ“Paper digest: πŸ‘‡

16.07.2025 07:03 β€” πŸ‘ 1    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

3️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

2️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

1️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0
Preview
Decoding the AlPO4 and LATP surface with a combined NMR-DFT approach A milestone in the development of next generation high-performance lithium ion batteries is the understanding and targeted engineering of hybrid electrolytes, consisting of a polymer and a ceramic com...

πŸ‘Congrats to Javier, Simone, and Christoph, whose paper β€œDecoding the AlPO4 and LATP surface with a combined NMR-DFT approach” is now online on Energy Advances @energyadvances.rsc.org! πŸ‘

πŸ”—Link: pubs.rsc.org/en/content/a...

πŸ“Paper digest: πŸ‘‡

15.07.2025 09:30 β€” πŸ‘ 1    πŸ” 1    πŸ’¬ 1    πŸ“Œ 0

3️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

2️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

1️⃣What is the paper about?

The paper investigates hybrid organic–inorganic (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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0
Preview
Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides Hybrid organic–inorganic (HOI) antimony and bismuth halides exhibit diverse structural features and have been studied intensely for their promising electronic and optical properties. There are well-ex...

πŸ‘Congrats to Konni, Hannes and our colleagues from the @lotschgroup.bsky.social, whose paper "Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides" is now online on Chem. Mater. @pubs.acs.org!πŸ‘

πŸ”—Link: pubs.acs.org/doi/full/10....

πŸ“Paper digest: πŸ‘‡

10.07.2025 06:43 β€” πŸ‘ 5    πŸ” 3    πŸ’¬ 1    πŸ“Œ 0

🌍 Christoph DÀhn 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€” πŸ‘ 1    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

3️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

2️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0

1️⃣What 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 1    πŸ“Œ 0
Preview
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...

πŸ‘ 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
! πŸ‘

πŸ”—Paper link: www.pnas.org/doi/10.1073/...

πŸ“Paper digest πŸ‘‡

08.07.2025 10:07 β€” πŸ‘ 1    πŸ” 1    πŸ’¬ 1    πŸ“Œ 0

1️⃣What 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€” πŸ‘ 1    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0
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πŸ‘‹ 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! πŸ‘‹
www.jugend-forscht.de

30.06.2025 06:58 β€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0
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Everything is ready for the Long Night of Science! We are looking forward to engaging with the public and sharing our work on #catalysis, #machinelearning and #batteries.
Check out the full program at our institute @fhi-mpg.bsky.social‬ at www.fhi.mpg.de/lndw.

25.06.2025 19:43 β€” πŸ‘ 3    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

3️⃣ 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€” πŸ‘ 1    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

2️⃣ 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€” πŸ‘ 0    πŸ” 0    πŸ’¬ 0    πŸ“Œ 0

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