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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 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

Summer term 2024

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 2023

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

270021 SE Writing of the Bachelor´s Thesis

270025 SE ABC-SE Research Report: Algorithmsm, Biomolecules & Computers I

270043 PR Research Example Modeling of Soft Matter and Materials

270059 VU Theoretical Chemistry

270066 VU Molecular Spectroscopy

270147 VU Computational Data Processing

530036 SE Modern aspects of molecular dynamics simulations

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

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

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. Topics in Applied Physics Vol. 150 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, [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, [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, [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, [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

Szabadi, A., Elfgen, R., Macchieraldo, R., Kearns, F. L., Woodcock, H. L., Kirchner, B., & Schroeder, C. (2021). Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water. Journal of Molecular Liquids, 337, [116521]. https://doi.org/10.1016/j.molliq.2021.116521

Berthin, R., Serva, A., Reeves, K. G., Heid, E., Schröder, C., & Salanne, M. (2021). Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field. Journal of Chemical Physics, 155(7), [074504]. https://doi.org/10.1063/5.0061891

Weiß, N., Schmidt, C. H., Thielemann, G., Heid, E., Schröder, C., & Spange, S. (2021). The physical significance of the Kamlet-Taft: π ∗ parameter of ionic liquids. Physical Chemistry Chemical Physics, 23(2), 1616-1626. https://doi.org/10.1039/d0cp04989a

Honegger, P., Heid, E., Schröder, C., & Steinhauser, O. (2020). Dielectric spectroscopy and time dependent Stokes shift: two faces of the same coin? Physical Chemistry Chemical Physics, 22(33), 18388-18399. https://doi.org/10.1039/d0cp02840a

Molecular Dynamics Simulations of Proton Transfer in Ionic Liquids

Márta Gödeny (Speaker), Florian Jörg (Contributor), Nora Kovacs (Contributor), Maximilian Kovar (Contributor), Marie Parteder (Contributor) & Christian Schröder (Contributor)

12 Sep 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational spectroscopy of water

Christian Schröder (Speaker)

23 Jun 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Christian Schröder (Speaker)

22 Apr 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizable MD Simulations including proton transfer of the M2 ion channel

Christian Schröder (Invited speaker)

9 Feb 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizable MD Simulations including proton transfer of the M2 ion channel

Christian Schröder (Invited speaker)

8 Feb 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizable MD Simulations including proton transfer of the M2 ion channel

Christian Schröder (Invited speaker)

5 Feb 2024

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Christian Schröder (Speaker)

21 Nov 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Christian Schröder (Speaker)

9 Jul 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Ludovica Martina Epasto (Speaker), Philipp Honegger (Contributor), Kateryna Che (Contributor), Fanny Kozak (Contributor), Florian Jörg (Contributor), Pavel Kaderavek (Contributor), Christian Schröder (Contributor) & Dennis Kurzbach (Contributor)

6 Jul 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Comparison of Computational IR Spectra of Ionic Liquids

Andras Szabadi (Speaker) & Christian Schröder (Contributor)

20 Jun 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Márta Gödeny (Speaker) & Christian Schröder (Contributor)

20 Jun 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

2 May 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Ludovica Martina Epasto (Speaker), Philipp Honegger (Contributor), Kateryna Che (Contributor), Fanny Kozak (Contributor), Florian Jörg (Contributor), Christian Schröder (Contributor) & Dennis Kurzbach (Contributor)

2 May 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Christian Schröder (Speaker)

24 Apr 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Florian Jörg (Speaker) & Christian Schröder (Contributor)

24 Apr 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Integrating Dissolution DNP Hyperpolarized computation to characterize complex systems

Dennis Kurzbach (Speaker), Ludovica Martina Epasto (Contributor), Kateryna Che (Contributor), Fanny Kozak (Contributor), Pavel Kadeřávek (Contributor), Philipp Honegger (Contributor) & Christian Schröder (Contributor)

10 Jul 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizable proton transfer molecular dynamics simulations of 1- methylimidazolium acetate

Christian Schröder (Invited speaker)

19 Jun 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

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

Christian Schröder (Speaker)

5 Jun 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Temperature dependence of the structure and dynamics in ionic liquids

Christian Schröder (Invited speaker)

17 Dec 2021

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Electrostatic interactions in ionic liquids

Christian Schröder (Invited speaker)

16 Aug 2020

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

10 Jul 2020

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational spectroscopy of ionic liquids

Christian Schröder (Invited speaker)

4 Nov 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computing atomic polarizabilites in ground and excited state

Christian Schröder (Speaker)

17 Jul 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational solvation analysis of biomolecules in aqueous ionic liquid mixtures

Christian Schröder (Invited speaker)

27 Jun 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

How to predict physico-chemicel properties from MD simulations

Christian Schröder (Invited speaker)

4 Nov 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

How to predict physicochemical properties of ionic liquids from MD simulations

Christian Schröder (Speaker)

17 Apr 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

20 Mar 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

16 Mar 2018

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational Spectroscopy

Christian Schröder (Invited speaker)

1 Dec 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

The birth of a micelle

Christian Schröder (Invited speaker)

30 Nov 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizable MD Simulation of Ionic Liquids

Christian Schröder (Speaker)

24 Oct 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational spectroscopy of (polarizable) ionic liquids

Christian Schröder (Invited speaker)

6 Jul 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Computational solvation dynamics spectroscopy

Christian Schröder (Invited speaker)

21 Jun 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Speaker)

5 May 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Speaker)

7 Apr 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Polarizability effects in ionic liquids

Christian Schröder (Speaker)

30 Mar 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science