Projects per year
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Dive into the research topics where Department of Computational Biological Chemistry is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Persons
Projects
- 8 Finished
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Proton transfer in protic ionic liquids
Schröder, C. (Project Lead)
4/06/20 → 4/05/23
Project: Research funding
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Effects of tautomerization on computed binding affinities
Boresch, S. (Project Lead), Woodcock, H. L. (Co-Lead) & Brooks, C. (Co-Lead)
1/05/18 → 30/08/21
Project: Research funding
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Ionenaggreg. von chir.ion.Flüss
Schröder, C. (Project Lead)
1/01/17 → 30/06/21
Project: Research funding
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Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials
Picha, A. K., Tkaczyk, S., Langer, T., Wieder, M. (Corresponding author) & Boresch, S. (Corresponding author), 2025, In: Journal of Physical Chemistry Letters. 16, p. 12080-12086 7 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Enhancing Blood-Brain Barrier Penetration Prediction by Machine Learning-Based Integration of Novel and Existing, In Silico and Experimental Molecular Parameters from a Standardized Database
Spielvogel, C. P., Schindler, N., Schröder, C., Stellnberger, S. L., Wadsak, W., Mitterhauser, M., Papp, L., Hacker, M., Pichler, V. & Vraka, C. (Corresponding author), 2025, (E-pub ahead of print) In: Journal of Chemical Information and Modeling.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Experimental determination of partial charges with electron diffraction
Mahmoudi, S., Gruene, T. (Corresponding author), Schröder, C. (Corresponding author), Ferjaoui, K. D., Fröjdh, E., Mozzanica, A., Takaba, K., Volkov, A., Maisriml, J., Paunović, V., van Bokhoven, J. A. & Keppler, B. K., 2025, (E-pub ahead of print) In: Nature.Publications: Contribution to journal › Article › Peer Reviewed
Open Access
Activities
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An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories using Electron-only Dynamics including Explicit Laser Pulses
Grünewald, L. (Contributor) & Mai, S. (Contributor)
25 Sept 2025Activity: Talks and presentations › Poster presentation › Science to Science
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Simulating Metal Organic Frameworks with Machine Learning Potentials for Spectroscopy
Sappl, M. (Contributor)
25 Sept 2025Activity: Talks and presentations › Poster presentation › Science to Science
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Architecture independent absolute solvation free energy calculations with neural network potentials
Picha, A. K. (Contributor)
25 Sept 2025Activity: Talks and presentations › Poster presentation › Science to Science