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Univ.-Prof. Dipl.-Chem. Dr. Christian Schröder

T: +43-1-4277-52711

christian.schroeder@univie.ac.at

http://www.mdy.univie.ac.at

Winter term 2025

270020 PR Bachelor Laboratory Course D - Theoretical Chemistry and Computational Biological Chemistry

270021 SE Writing of the Bachelor´s Thesis

270043 PR Research Example Modeling of Soft Matter and Materials

270059 VU Theoretical Chemistry

270066 VU Molecular Spectroscopy

270100 SE ABC-SE Research Report: Algorithmsm, Biomolecules & Computers II - Part II

270147 VU Computational Data Processing

530036 SE Modern aspects of molecular dynamics simulations

Summer term 2025

262010 VO Introduction to Computational Chemistry and Physics

270006 SE ABC-SE Research Report: Algorithmsm, Biomolecules & Computers I

270020 PR Bachelor Laboratory Course D - Theoretical Chemistry and Computational Biological Chemistry

270021 SE Writing of the Bachelor´s Thesis

270043 PR Research Example Modeling of Soft Matter and Materials

270066 VU Molecular Spectroscopy

270080 VU Molecular dynamics simulations and their analysis

270096 VO Alternative green Solvents

530036 SE Modern aspects of molecular dynamics simulations

Winter term 2024

270006 SE ABC-SE Research Report: Algorithmsm, Biomolecules & Computers III - Part III

270020 PR Bachelor Laboratory Course D - Theoretical Chemistry and Computational Biological Chemistry

270021 SE Writing of the Bachelor´s Thesis

270043 PR Research Example Modeling of Soft Matter and Materials

270059 VU Theoretical Chemistry

270066 VU Molecular Spectroscopy

270069 VU Digitalization and statistics

530036 SE Modern aspects of molecular dynamics simulations

Laloš, S., Bikić, S., Papović, S., Radojčin, M., Pavkov, I., Al Afif, R., Schröder, C., & Vraneš, M. (2025). Influence of Nanoparticle Concentration on the Force Generated by a Nanofluid Free Jet Impacting a Stationary Obstacle, with Emphasis on Ionic Liquid-Based Nanofluids. International Journal of Thermophysics, 46(11), Article 165. https://doi.org/10.1007/s10765-025-03642-1

Sappl, M., Szabadi, A., Honegger, P., König, F., Steinhauser, O., & Schröder, C. (2025). Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields. Molecules, 30(14), Article 2941. https://doi.org/10.3390/molecules30142941

Spielvogel, C. P., Schindler, N., Schröder, C., Stellnberger, S., Wadsak, W., Mitterhauser, M., Papp, L., Hacker, M., Pichler, V., & Vraka, C. (2025). Prediction of blood-brain barrier penetration of PET CNS drugs enabled by explainable machine learning. Journal of Nuclear Medicine, 66(Suppl. 1), Article 251263.

Gődény, M., Gödeny, M., & Schröder, C. (2025). Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications. Liquids, 5(1), Article 8. https://doi.org/10.3390/liquids5010008

Spielvogel, C. P., Schindler, N., Schröder, C., Stellnberger, S. L., Wadsak, W., Mitterhauser, M., Papp, L., Hacker, M., Pichler, V., & Vraka, C. (2025). 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. Journal of Chemical Information and Modeling. Advance online publication. https://doi.org/10.1021/acs.jcim.4c02212

Mahmoudi, S., Gruene, T., Schröder, C., Ferjaoui, K. D., Fröjdh, E., Mozzanica, A., Takaba, K., Volkov, A., Maisriml, J., Paunović, V., van Bokhoven, J. A., & Keppler, B. K. (2025). Experimental determination of partial charges with electron diffraction. Nature. Advance online publication. https://doi.org/10.1038/s41586-025-09405-0

Gödeny, M., Kovács, N., Aman, A., Rungrotmongkol, T., & Schröder, C. (2025). The interplay of polarizable water and protein in the activation of the M2 channel. Frontiers in Pharmacology, 16, Article 1532697. https://doi.org/10.3389/fphar.2025.1532697

Del Favero, G., Bergen, J., Palm, L., Fellinger, C., Matlaeva, M., Szabadi, A., Fernandes, A. S., Saraiva, N., Schröder, C., & Marko, D. (2024). Short-Term Exposure to Foodborne Xenoestrogens Affects Breast Cancer Cell Morphology and Motility Relevant for Metastatic Behavior In Vitro. Chemical Research in Toxicology, 37(10), 1634-1650. https://doi.org/10.1021/acs.chemrestox.4c00061

Spielvogel, C., Schindler, N., Stellnberger, S., Papp, L., Hacker, M., Schröder, C., Pichler, V., & Vraka, C. (2024). Enhancing Blood-Brain Barrier Penetration Prediction with Machine Learning and Explainable Artificial Intelligence. European Journal of Nuclear Medicine and Molecular Imaging, 51(Supplement 1), S745-S745. Article Meeting Abstract: EP-0784.

Gödeny, M., Joerg, F., Kovar, M. P. P., & Schröder, C. (2024). Updates to Protex for Simulating Proton Transfers in an Ionic Liquid. Journal of Physical Chemistry B, 128(14), 3416-3426. https://doi.org/10.1021/acs.jpcb.3c07356

Joerg, F., Sutter, J., van Dam, L., Kanellopoulos, K., Hunger, J., & Schröder, C. (2024). Comparative analysis of dielectric spectra in protic ionic liquids: Experimental findings and computational molecular decomposition. Journal of Molecular Liquids, 396, Article 123834. https://doi.org/10.1016/j.molliq.2023.123834

Méndez-Morales, T., Montes-Campos, H., Diddens, D., Schröder, C., & Varela, L. M. (2024). Electrolyte-Electrode Interfaces: A Review of Computer Simulations. In Topics in Applied Physics (Vol. 150, pp. 111-136). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-3-031-47303-6_4

Szabadi, A., Doknic, A., Netsch, J., Pálvögyi, Á. M., Steinhauser, O., & Schröder, C. (2023). Force field refinement for reproducing experimental infrared spectra of ionic liquids. Physical Chemistry Chemical Physics, 25(29), 19882-19890. https://doi.org/10.1039/d3cp00932g

Joerg, F., Wieder, M., & Schröder, C. (2023). Protex—A Python utility for proton exchange in molecular dynamics simulations. Frontiers in Chemistry, 11, Article 1140896. https://doi.org/10.3389/fchem.2023.1140896

Honegger, P., Steinhauser, O., & Schröder, C. (2023). Collective Spectroscopy of Solvation Phenomena: Conflicts, Challenges, and Opportunities. Journal of Physical Chemistry Letters, 14(3), 609-618. https://doi.org/10.1021/acs.jpclett.2c03574

Epasto, L. M., Honegger, P., Che, K., Kozak, F., Jörg, F., Schröder, C., & Kurzbach, D. (2022). Nuclear Overhauser spectroscopy in hyperpolarized water - chemical vs. magnetic exchange. Chemical Communications, 58(83), 11661-11664. https://doi.org/10.1039/d2cc03735a

Joerg, F., & Schroeder, C. (2022). Polarizable molecular dynamics simulations on the conductivity of pure 1-methylimidazolium acetate systems. Physical Chemistry Chemical Physics, 24(25), 15245-15254. https://doi.org/10.1039/d2cp01501c

Szabadi, A., Honegger, P., Schofbeck, F., Sappl, M., Heid, E., Steinhauser, O., & Schröder, C. (2022). Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study. Physical Chemistry Chemical Physics, 24(26), 15776-15790. https://doi.org/10.1039/d2cp00898j

Szabadi, A., & Schroeder, C. (2022). Recent Developments in Polarizable Molecular Dynamics Simulations of Electrolyte Solutions. Journal of computational biophysics and chemistry, 21(4), 415-429. https://doi.org/10.1142/S2737416521420035

Jacobi, R., Joerg, F., Steinhauser, O., & Schroeder, C. (2022). Emulating proton transfer reactions in the pseudo-protic ionic liquid 1-methylimidazolium acetate. Physical Chemistry Chemical Physics, 24(16), 9277-9285. https://doi.org/10.1039/d2cp00643j