Detailansicht

[Zurück]

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

T: +43-1-4277-52711

christian.schroeder@univie.ac.at

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

Sommersemester 2025

262010 VO Introduction to Computational Chemistry and Physics

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

270020 PR Wahlfachpraktikum D (Bachelormodul) - Theoretische Chemie / Computergestützte Biologische Chemie

270021 SE Erstellen der Bachelorarbeit D - Theoretische Chemie / Computergestützte Biologische Chemie

270043 PR Forschungsbeispiel Modellierung von Soft Matter und Materialien

270066 VU Molekülspektroskopie

270080 VU Molekulardynamische Simulationen und ihre Auswertung

270096 VO Alternative grüne Lösungsmittel

530036 SE Modern aspects of molecular dynamics simulations

Wintersemester 2024

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

270020 PR Wahlfachpraktikum D (Bachelormodul) - Theoretische Chemie / Computergestützte Biologische Chemie

270021 SE Erstellen der Bachelorarbeit D - Theoretische Chemie / Computergestützte Biologische Chemie

270043 PR Forschungsbeispiel Modellierung von Soft Matter und Materialien

270059 VU Theoretische Chemie

270066 VU Molekülspektroskopie

270069 VU Digitalisierung und Statistik

530036 SE Modern aspects of molecular dynamics simulations

Gődény, M., Gödeny, M., & Schröder, C. (2025). Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications. Liquids, 5(1), Artikel 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. Vorzeitige Online-Publikation. https://doi.org/10.1021/acs.jcim.4c02212

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. Artikel 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, Artikel 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 (Band 150, S. 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, Artikel 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

Damian Rodriguez-Fernandez, C., Varela, L. M., Schröder, C., & Lopez Lago, E. (2022). Charge delocalization and hyperpolarizability in ionic liquids. Journal of Molecular Liquids, 349, Artikel 118153. https://doi.org/10.1016/j.molliq.2021.118153

Buettner, C. S., Cognigni, A., Schroeder, C., & Bica-Schroeder, K. (2022). Surface-active ionic liquids: A review. Journal of Molecular Liquids, 347, Artikel 118160. https://doi.org/10.1016/j.molliq.2021.118160

Damian Rodriguez-Fernandez, C., Lopez Lago, E., Schroeder, C., & Varela, L. M. (2022). Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects. Journal of Molecular Liquids, 346, Artikel 117099. https://doi.org/10.1016/j.molliq.2021.117099

Weiss, N., Thielemann, G., Nagel, K., Schmidt, C. H., Seifert, A., Kassner, L., Strehmel, V., Corzilius, B., Schroeder, C., & Spange, S. (2021). The influence of the cation structure on the basicity-related polarity of ionic liquids. Physical Chemistry Chemical Physics, 23(47), 26750-26760. https://doi.org/10.1039/d1cp03986e

Honegger, P., Di Pietro, M. E., Castiglione, F., Vaccarini, C., Quant, A., Steinhauser, O., Schroeder, C., & Mele, A. (2021). The Intermolecular NOE Depends on Isotope Selection: Short Range vs Long Range Behavior. Journal of Physical Chemistry Letters, 12(35), 8658-8663. https://doi.org/10.1021/acs.jpclett.1c02253

Molecular Dynamics Simulations of Proton Transfer in Ionic Liquids

Márta Gödeny (Vortragende*r), Florian Jörg (Autor*in), Nora Kovacs (Autor*in), Maximilian Kovar (Autor*in), Marie Parteder (Autor*in) & Christian Schröder (Autor*in)

12 Sept. 2024

Aktivität: Vorträge › Vortrag › Science to Science

Computational spectroscopy of water

Christian Schröder (Vortragende*r)

23 Juni 2024

Aktivität: Vorträge › Vortrag › Science to Science

Decomposition, interpretation and prediction of various ionic liquid solvation parameters: Kamlet-Taft, Catalan and Reichardt's dye

Christian Schröder (Vortragende*r)

22 Apr. 2024

Aktivität: Vorträge › Vortrag › Science to Science

Polarizable MD Simulations including proton transfer of the M2 ion channel

Christian Schröder (Invited speaker)

9 Feb. 2024

Aktivität: Vorträge › Vortrag › Science to Science

Polarizable MD Simulations including proton transfer of the M2 ion channel

Christian Schröder (Invited speaker)

8 Feb. 2024

Aktivität: Vorträge › Vortrag › Science to Science

Polarizable MD Simulations including proton transfer of the M2 ion channel

Christian Schröder (Invited speaker)

5 Feb. 2024

Aktivität: Vorträge › Vortrag › Science to Science

Charge and Proton Transfer in polarizable molecular dynamics simulations of ionic liquids

Christian Schröder (Vortragende*r)

21 Nov. 2023

Aktivität: Vorträge › Vortrag › Science to Science

Charge and Proton Transfer in polarizable molecular dynamics simulations of ionic liquids

Christian Schröder (Vortragende*r)

9 Juli 2023

Aktivität: Vorträge › Vortrag › Science to Science

Nuclear Overhauser spectroscopy in hyperpolarized water - chemical vs. magnetic exchange

Ludovica Martina Epasto (Vortragende*r), Philipp Honegger (Autor*in), Kateryna Che (Autor*in), Fanny Kozak (Autor*in), Florian Jörg (Autor*in), Pavel Kaderavek (Autor*in), Christian Schröder (Autor*in) & Dennis Kurzbach (Autor*in)

6 Juli 2023

Aktivität: Vorträge › Vortrag › Science to Science

Comparison of Computational IR Spectra of Ionic Liquids

Andras Szabadi (Vortragende*r) & Christian Schröder (Autor*in)

20 Juni 2023

Aktivität: Vorträge › Vortrag › Science to Science

Investigating the transport of Excess Protons in a Protic Ionic Liquid via Polarizable Molecular Dynamics using Protex

Márta Gödeny (Vortragende*r) & Christian Schröder (Autor*in)

20 Juni 2023

Aktivität: Vorträge › Vortrag › Science to Science

Nuclear Overhauser spectroscopy in hyperpolarized water - chemical vs. magnetic exchange

2 Mai 2023

Aktivität: Vorträge › Vortrag › Science to Science

Nuclear Overhauser spectroscopy in hyperpolarized water - chemical vs. magnetic exchange

Ludovica Martina Epasto (Vortragende*r), Philipp Honegger (Autor*in), Kateryna Che (Autor*in), Fanny Kozak (Autor*in), Florian Jörg (Autor*in), Christian Schröder (Autor*in) & Dennis Kurzbach (Autor*in)

2 Mai 2023

Aktivität: Vorträge › Vortrag › Science to Science

Charge and proton transfer in polarizable molecular dynamics simulations of ionic liquids

Christian Schröder (Vortragende*r)

24 Apr. 2023

Aktivität: Vorträge › Vortrag › Science to Science

Protex - a python utility for proton exchange in molecular dynamics simulations

Florian Jörg (Vortragende*r) & Christian Schröder (Autor*in)

24 Apr. 2023

Aktivität: Vorträge › Vortrag › Science to Science

Integrating Dissolution DNP Hyperpolarized computation to characterize complex systems

Dennis Kurzbach (Vortragende*r), Ludovica Martina Epasto (Autor*in), Kateryna Che (Autor*in), Fanny Kozak (Autor*in), Pavel Kadeřávek (Autor*in), Philipp Honegger (Autor*in) & Christian Schröder (Autor*in)

10 Juli 2022

Aktivität: Vorträge › Vortrag › Science to Science

Polarizable proton transfer molecular dynamics simulations of 1- methylimidazolium acetate

Christian Schröder (Invited speaker)

19 Juni 2022

Aktivität: Vorträge › Vortrag › Science to Science

Computational NMR spectroscopy of ionic liquids: Fast-field cycling and Nuclear Overhauser effect

Christian Schröder (Vortragende*r)

5 Juni 2022

Aktivität: Vorträge › Vortrag › Science to Science

Temperature dependence of the structure and dynamics in ionic liquids

Christian Schröder (Invited speaker)

17 Dez. 2021

Aktivität: Vorträge › Vortrag › Science to Science

Electrostatic interactions in ionic liquids

Christian Schröder (Invited speaker)

16 Aug. 2020

Aktivität: Vorträge › Vortrag › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

10 Juli 2020

Aktivität: Vorträge › Vortrag › Science to Science

Computational spectroscopy of ionic liquids

Christian Schröder (Invited speaker)

4 Nov. 2019

Aktivität: Vorträge › Vortrag › Science to Science

Computing atomic polarizabilites in ground and excited state

Christian Schröder (Vortragende*r)

17 Juli 2019

Aktivität: Vorträge › Vortrag › Science to Science

Computational solvation analysis of biomolecules in aqueous ionic liquid mixtures

Christian Schröder (Invited speaker)

27 Juni 2019

Aktivität: Vorträge › Vortrag › Science to Science

How to predict physico-chemicel properties from MD simulations

Christian Schröder (Invited speaker)

4 Nov. 2018

Aktivität: Vorträge › Vortrag › Science to Science

How to predict physicochemical properties of ionic liquids from MD simulations

Christian Schröder (Vortragende*r)

17 Apr. 2018

Aktivität: Vorträge › Vortrag › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

20 März 2018

Aktivität: Vorträge › Vortrag › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

16 März 2018

Aktivität: Vorträge › Vortrag › Science to Science

Computational Spectroscopy

Christian Schröder (Invited speaker)

1 Dez. 2017

Aktivität: Vorträge › Vortrag › Science to Science

The birth of a micelle

Christian Schröder (Invited speaker)

30 Nov. 2017

Aktivität: Vorträge › Vortrag › Science to Science

Polarizable MD Simulation of Ionic Liquids

Christian Schröder (Vortragende*r)

24 Okt. 2017

Aktivität: Vorträge › Vortrag › Science to Science

Computational spectroscopy of (polarizable) ionic liquids

Christian Schröder (Invited speaker)

6 Juli 2017

Aktivität: Vorträge › Vortrag › Science to Science

Computational solvation dynamics spectroscopy

Christian Schröder (Invited speaker)

21 Juni 2017

Aktivität: Vorträge › Vortrag › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Vortragende*r)

5 Mai 2017

Aktivität: Vorträge › Vortrag › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Vortragende*r)

7 Apr. 2017

Aktivität: Vorträge › Vortrag › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Vortragende*r)

30 März 2017

Aktivität: Vorträge › Vortrag › Science to Science