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Computational Carbon Chemistry

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Registration now open: 2nd SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling”

24. January 2024

The 2nd SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” will take place in the Studio Villa Bosch in Heidelberg …

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CCC Group Retreat

14. November 2023

On October 5-6, the CCC group travelled to Pfalz to recuperate and brainstorm. After visiting the historic Cochem castle and admiring …

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HLCA

Anya’s author profile in Helvetica Chimica Acta

20. July 2023

Read Anya’s thoughts on the challenges and future of computational chemistry, find out why she became a computational chemist, and …

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MAOC

New representation for chemical machine learning

22. June 2023

Stiv‘s quantum-inspired representation for chemical machine learning entitled matrix of orthogonalised atomic orbital coefficients (MAOC) is published in the Special …

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Registration now open: SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling”

23. January 2023

The first SIMPLAIX Workshop on “Machine Learning for Multiscale Molecular Modeling” will take place in the Studio Villa Bosch in Heidelberg …

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“The magic triangle” advances molecular research with machine learning and simulations

28. April 2022

The “SIMPLAIX” collaboration started with an inaugural symposium in Heidelberg.  Researchers from HITS, Heidelberg University, and Karlsruhe Institute of Technology (…

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Computer simulations and Artificial Intelligence – a “booster” for molecular research

7. April 2022

In the new “SIMPLAIX” collaboration, researchers from HITS, Heidelberg University, and Karlsruhe Institute of Technology (KIT) are addressing challenges in the …

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ERC Starting Grant for HITS group leader

10. January 2022

Ganna Gryn’ova, head of the Computational Carbon Chemistry group at the Heidelberg Institute for Theoretical Studies, has been awarded approximately €1.5 …

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HITS researcher is Schiemann Fellow of the Max Planck Society

2. July 2021

Ganna (Anya) Gryn’ova, head of the Computational Carbon Chemistry (CCC) group at HITS, has been elected as Schiemann Fellow of …

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Anya Gryn'ova in her home office

Chemists amid coronavirus

25. August 2020

Anya Gryn’ova discusses with Chemistry World how the global pandemic affected work and wellbeing of her research group. See the …

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