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Univ.-Prof. Dipl.-Chem. Dr. Christian Schröder
Christian Schröder
T: +43-1-4277-52711
http://www.mdy.univie.ac.at
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
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
1 - 20 out of 105
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
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
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, Article 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, Article 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, Article 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
1 - 20 out of 105

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 Sept 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

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)

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

Polarizability in ionic liquids

Christian Schröder (Speaker)

21 Feb 2017

Activity: Talks and presentations › Talk or oral contribution › Other

Computational Solvation Dynamics Spectroscopy of Coumarin C153 and Oxyquinolines in various solvents

Christian Schröder (Invited speaker)

21 Sept 2016

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric Spectroscopy

Christian Schröder (Invited speaker)

20 Sept 2016

Activity: Talks and presentations › Talk or oral contribution › Other

Water meets Ionic Liquids: from homogeneous Mixtures to micellar systems in MD Simulations

Christian Schröder (Invited speaker)

19 Jun 2016

Activity: Talks and presentations › Talk or oral contribution › Other

Solvation in ionic liquids: From chromophores to proteins

Christian Schröder (Speaker)

18 Apr 2016

Activity: Talks and presentations › Talk or oral contribution › Other

Ionic Liquids at Charged Biological processes

Christian Schröder (Invited speaker)

14 Apr 2016

Activity: Talks and presentations › Talk or oral contribution › Other

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

7 Sept 2015

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric spectroscopy of proteins in various solvents

Christian Schröder (Invited speaker)

14 Jul 2015

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric spectroscopy of proteins in various solvents

Christian Schröder (Invited speaker)

17 Jun 2015

Activity: Talks and presentations › Talk or oral contribution › Other

Polarizability effects in ionic liquids

Christian Schröder (Invited speaker)

12 Nov 2014

Activity: Talks and presentations › Talk or oral contribution › Other

MD Simulations of ionic liquids at biological (charged) interfaces

Christian Schröder (Invited speaker)

27 Aug 2014

Activity: Talks and presentations › Talk or oral contribution › Other

Hydrated ionic liquids: electrolytes or mixtures of polar solvents

Christian Schröder (Speaker)

10 Jul 2014

Activity: Talks and presentations › Talk or oral contribution › Other

Polarisability in ionic liquids

Christian Schröder (Invited speaker)

15 Jun 2014

Activity: Talks and presentations › Talk or oral contribution › Other

Polarizable models of ionic liquids and their applications

Christian Schröder (Invited speaker)

4 Jun 2014

Activity: Talks and presentations › Talk or oral contribution › Other

Polarisabilities in ionic liquids

Christian Schröder (Speaker)

21 Jul 2013

Activity: Talks and presentations › Talk or oral contribution › Other

Polarisabilities in ionic liquids

Christian Schröder (Keynote speaker)

18 Jul 2013

Activity: Talks and presentations › Talk or oral contribution › Other

Polarisabilities in ionic liquids

Christian Schröder (Keynote speaker)

19 Apr 2013

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric spectroscopy of polarizable ionic liquids

Christian Schröder (Invited speaker)

3 Sept 2012

Activity: Talks and presentations › Talk or oral contribution › Other

Computational solvation free energies: quality of force fields, affinity of amino acids for solvent water, and a methodological digression

Christian Schröder (Speaker)

17 May 2012

Activity: Talks and presentations › Talk or oral contribution › Other

Computational (dielectric) of polarizable ionic liquids (Habilitationsvortrag)

Christian Schröder (Speaker)

19 Mar 2012

Activity: Talks and presentations › Talk or oral contribution › Other

Molecular dynamic simulation of polarizable Ionic liquids

Christian Schröder (Invited speaker)

14 Sept 2011

Activity: Talks and presentations › Talk or oral contribution › Other

Molecular dynamics simulation of polarizable ionic liquids

Christian Schröder (Speaker)

22 Aug 2011

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric spectra of polarizable ionic liquids

Christian Schröder (Invited speaker)

1 Aug 2011

Activity: Talks and presentations › Talk or oral contribution › Other

The influence of polarizabilities on the porperties of molecular ionic liquids : CHARMM-Meeting

Christian Schröder (Speaker)

13 Jul 2011

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric spectra of polarizable ionic liquids

Christian Schröder (Invited speaker)

23 Jun 2011

Activity: Talks and presentations › Talk or oral contribution › Other

Computational dielectric spectra of polarizable ionic liquids

Christian Schröder (Speaker)

15 Jun 2011

Activity: Talks and presentations › Talk or oral contribution › Other

MD-Simulationen von molekularen ionischen Flüssigkeiten unter Berick-Sichtigung atomarer Polarisationskräfte (Bunsentagung)

Christian Schröder (Speaker)

2 Jun 2011

Activity: Talks and presentations › Talk or oral contribution › Other

Molecular dynamics simulations of molecular ionic liquids

Christian Schröder (Invited speaker)

13 Dec 2010

Activity: Talks and presentations › Talk or oral contribution › Other

Molecular Dynamics simulations of molecular ionic liquids

Christian Schröder (Invited speaker)

16 Aug 2010

Activity: Talks and presentations › Talk or oral contribution › Other

Molecular Dynamics Simulations of molecular ionic liquids

Christian Schröder (Keynote speaker)

16 Aug 2010

Activity: Talks and presentations › Talk or oral contribution › Other

Dielectric properties of Neat Ionic Liquids of Mixtures of water and as solvent for Biomolecules

Christian Schröder (Speaker)

15 May 2010

Activity: Talks and presentations › Talk or oral contribution › Other

On the collective network of ionic liquid/water mixtures

Christian Schröder (Speaker)

8 Jan 2009

Activity: Talks and presentations › Talk or oral contribution › Other

On the collective network of ionic liquid/water mixtures

Christian Schröder (Speaker)

24 Nov 2008

Activity: Talks and presentations › Talk or oral contribution › Other

On the collective network of ionic liquid/water mixtures

Christian Schröder (Speaker)

27 May 2008

Activity: Talks and presentations › Talk or oral contribution › Other

parallel performance of molecular dynamics simulation

Christian Schröder (Speaker)

21 Jul 2007

Activity: Talks and presentations › Talk or oral contribution › Other

3D Fast Fourier transform in Charmm II

Christian Schröder (Speaker)

21 Mar 2007

Activity: Talks and presentations › Talk or oral contribution › Other

3D Fast Fourier transform in Charmm

Christian Schröder (Speaker)

8 Mar 2007

Activity: Talks and presentations › Talk or oral contribution › Other

Enhancing trajectory production in molecular dynamics

Christian Schröder (Speaker)

16 Feb 2007

Activity: Talks and presentations › Talk or oral contribution › Other

Proton transfer in protic ionic liquids

Schröder, C.

4/06/20 → 4/05/23

Project: Research funding

Ionenaggreg. von chir.ion.Flüss

Schröder, C.

1/01/17 → 30/06/21

Project: Research funding

Simulationsanalyse zur Solventd

Schröder, C.

12/10/15 → 11/10/18

Project: Research funding

SIDIS

Schröder, C.

1/04/13 → 31/03/15

Project: Research funding

Department of Computational Biological Chemistry

Deputy Head
EDV-Beauftragter
Sicherheitsvertrauensperson

Währinger Straße 17
1090 Wien
Room: EG2/3

T: +43-1-4277-52711

christian.schroeder@univie.ac.at