This workshop brings together experts, developers, and users of OpenMolcas, a unique opportunity for high-level scientific discussions and exchange of ideas.
#QuantumChemistry #TheoreticalChemistry
#OpenMolcas

Akamptisomerism Beyond Porphyrins: Bond Angle Reflection and Stereochemical Divergences in Corrole- and Porphyrin-Anchored B–O–B Bridges Main-group coordination-driven porphyrins (MGCPs) are an emerging class of complexes featuring central main-group elements. Bis-boron(III) B2OF2-porphyrinoids, including porphyrins and corroles, exhib...

Recently, we also extended akamptisomerism beyond porphyrin, uncovering the key physical factors that control the energy barrier in both porphyrins and corroles (contracted analogues). #DFT #Openaccess #TheoreticalChemistry #Porphyrin | Inorganic Chemistry pubs.acs.org/doi/10.1021/...

Summer Program (SRPMS) | Research NYU Shanghai

👉Summer research experience in computational and #theoreticalchemistry @nyushanghai now open for applications👈. 2 months in Shanghai w/stipend. Pls forward to excellent undergrad/masters students. Deadline March 19th.
#REU #compchem #undergradresearch research.shanghai.nyu.edu/centers-and-...

El techo del laboratorio está decorado con varias macromoléculas hechas con papel. #Origami

¡Hola, mundo!

Somos el grupo de Química Teórica del Instituto de Química Médica.

Nos gusta calcular 🖥
(y el #origami)

#HolaMundo #HelloWorld #QuímicaTeórica #QuímicaComputacional #TheoreticalChemistry #ComputationalModeling

Contributions of the Westermayr group at #STC2025 (Berlin):

🎤 Wed 12:10 – Sophia Wesely: "Exploring Excited-State Energy Landscapes with ML"

🖼 Posters: Mon #104 (Alexander Feige), Wed #78 (Robin Curth), Thu #82 (Daniel Bitterlich)

Join us for talks & posters!
#CompChem #ML #TheoreticalChemistry

University Assistant Professor | Yusuf Hamied Department of Chemistry Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up in October 2026 (or earlier, by agreement). The successful a...

Job opening for University Assistant Professor in theoretical chemistry in Cambridge: www.ch.cam.ac.uk/job/52637 Deadline end of Oct. #chemjobs
#theoreticalchemistry

🎉 Congratulations to Sophia Wesely (@swesely.bsky.social) from our group and Franz Thiemann from the research group of Prof. Ralf Tonner-Zech @ralftonner.bsky.social) for receiving the Pre‑Doc Award from Leipzig University!

@unileipzig.bsky.social ! 👏
#CompChem #PhD #TheoreticalChemistry #ML

#theoreticalchemistry #theochem #chemistry #quantum #quantumbiology #physchem

We are happy to welcome Sascha Mausenberger from the González research group (University of Vienna) to our group! 🎉 Sascha is joining us for a research stay, and we look forward to collaborating and exchanging ideas.

#CompChem
#ML
#TheoreticalChemistry
#Welcome

Übersetzung

This week, our research group went on a retreat in Zingst at the Baltic sea.
Despite the occasional rain, we enjoyed scientific exchange, group activities, and great food. Thanks to everyone for the great energy and engagement!

#CompChem #ML #TheoreticalChemistry

How can theory drive innovation in energy storage and conversion? On April 24, Prof. Dr. Kai S. Exner (Univ. Duisburg-Essen) explored exactly that in his inspiring talk as part of the #SFB1633 Seminar Series.
💡 Great pre-session exchange with our PhDs!
#EnergyResearch #TheoreticalChemistry

Learn more about the ever-evolving #ActiveMatter research happening at @pennstateuniv.bsky.social in this informative Q&A with Stewart Mallory, assistant professor of chemistry!

@pennstatescience.bsky.social #microengineering #computationalchemistry #theoreticalchemistry #microscale

Picture of Robin

Hey, I’m Robin, a PhD student in ML and chemistry at Leipzig University. I joined the Westermayr group in 2024. My work focuses on the application of generative machine learning for the targeted design of molecular systems.
@robincurth.bsky.social
#CompChem #ML #TheoreticalChemistry

#theoreticalchemistry #compchem #physchem

We’re excited to welcome Ashelyn Kyne to our group as an MSc student.

She will be working on quantifying sigma-hole properties, exploring key aspects of noncovalent interactions.
Welcome to the team, Ashelyn! 🎉

#CompChem #TheoreticalChemistry #SigmaHoles

www.linkedin.com/in/ashelynky...

Computational study says nucleophile finds σ-holes more attractive than π-holes A σ-hole leads to a stronger bond with NH3 than a π-hole on the same atom

Computational study says nucleophile finds σ-holes more attractive than π-holes #Science #Chemistry #TheoreticalChemistry #ChemistryResearch #Nucleophiles #ComputationalChemistry

Giulia during her introduction talk

We are happy to welcome Giulia Giugliano from the NanoBio Interface Lab in Bologna to our group! 🎉 She is joining us for a 6-month research stay, and we look forward to collaborating and exchanging ideas.

#CompChem #ML #TheoreticalChemistry #Welcome

Picture of Rhyan

Hi, I’m Rhyan, a PhD student in ML & chemistry at Uni Leipzig and the first PhD in the Westermayr group (since 2022). I combine quantum mechanics & ML to model excitation energies, spectra, and design functional organic molecules. @rhyanbarrett.bsky.social #CompChem #ML #TheoreticalChemistry

A Computational Approach to Modeling Excitation Energy Transfer and Quenching in Light-Harvesting Complexes Light-harvesting complexes (LHCs) play a critical role in modulating energy flux within photosynthetic organisms in response to fluctuating light. Under high light conditions, they activate quenching ...

Take a look at our new computational protocol presented in #JPCB to model excited-state lifetimes of Light-harvesting complexes!

doi.org/10.1021/acs....

Congrats to Chris for her first paper at Molecolab!

#compchem #theoreticalchemistry #photochemistry

We’re excited to announce that the Westermayr Group is now on Bluesky! 🎉

In the next few weeks, we will present an overview of each group member and their research area, stay tuned for updates!

@jwestermayr.bsky.social
#TheoreticalChemistry #MachineLearning #CompChem #WestermayrGroup

Our collaborative Chemical Reviews article "The Analysis of Electron Densities: From Basics to Emergent Applications" is now available, including the work of our BEACON Research Group (NG-QTAIM).

doi.org/10.1021/acs....

#electrondensity #NGQTAIM #theoreticalchemistry #chemicalphysics #ACS