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Univ.-Prof. Dipl.-Chem. Dr. Christian Schröder
Christian Schröder
Sappl, M., Fellinger, C., Elizabeth, A., Kanta, D., Prädel, L., Hunger, J., Schröder, C., & Balos, V. (2026). Specific ion effects on long-range correlations of amino acids in aqueous solution from experimental and computational dielectric spectra. Journal of Chemical Physics, 164(14), Artikel 144508. https://doi.org/10.1063/5.0319199


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), Artikel 165. https://doi.org/10.1007/s10765-025-03642-1

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, 645, 88-94. https://doi.org/10.1038/s41586-025-09405-0


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), Artikel 251263.


Sappl, M., Gross, S., Hugger, P. T., D'Alessio, P., Palka, M., Felix Fritz, S., Fritz, S., Spange, S., & Schröder, C. (2025). Decomposition, interpretation and prediction of various ionic liquid solvation parameters: Kamlet-Taft, Catalán and Reichardt's ETN. Journal of Molecular Liquids, 417, Artikel 126646. https://doi.org/10.1016/j.molliq.2024.126646


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, Artikel 1532697. https://doi.org/10.3389/fphar.2025.1532697


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


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



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


Ionic liquids as electrolytes: A molecular perspective

Schröder, C. (Invited speaker)

27 März 2026

Aktivität: VorträgeVortragScience to Science


From trajectory to spectrum: Molecular dynamics simulations as a quantitative tool for intermolecular NMR

Schröder, C. (Invited speaker)

16 März 2026

Aktivität: VorträgeVortragScience to Science


iSFAC modelling: experimental quantification of partial charges with electron diffraction

Grüne, T. (Vortragende*r), Mahmoudi, S. (Autor*in) & Schröder, C. (Autor*in)

25 Feb. 2026

Aktivität: VorträgeVortragScience to Science


New approach methodologies (NAMs) for assessing chemical/mechanical impact on intestinal barrier integrity

Bergen, J. (Vortragende*r), Fellinger, C. (Autor*in), Iriarte Mesa, C. (Autor*in), Marko, D. (Autor*in), Kleitz, F. (Autor*in), Schröder, C. (Autor*in) & Del Favero, G. (Autor*in)

25 Feb. 2026

Aktivität: VorträgeVortragScience to Science


From quantum barriers to reactive molecular dynamics: Modelling proton transfers in protic ionic liquids

Schröder, C. (Invited speaker)

16 Jan. 2026

Aktivität: VorträgeVortragScience to Science


From quantum barriers to reactive molecular dynamics: Modelling proton transfers in protic ionic liquids

Schröder, C. (Invited speaker)

15 Jan. 2026

Aktivität: VorträgeVortragScience to Science


Binding Affinity Estimation using GRADE

Fellinger, C. (Vortragende*r), Seidel, T. (Autor*in), Merget, B. (Autor*in), Schröder, C. (Autor*in), Schleifer, K.-J. (Autor*in) & Langer, T. (Autor*in)

14 Sept. 2025

Aktivität: VorträgeVortragScience to Science


Advancing proton transfers in ionic liquids

Schröder, C. (Vortragende*r)

8 Sept. 2025

Aktivität: VorträgeVortragScience to Science


GRADE-ing Protein-Ligand Interactions

Fellinger, C. (Vortragende*r), Seidel, T. (Autor*in), Merget, B. (Autor*in), Schröder, C. (Autor*in), Schleifer, K.-J. (Autor*in) & Langer, T. (Autor*in)

19 Juni 2025

Aktivität: VorträgeVortragScience to Science


From Molecules to Membranes: Assembly and Characterization of Lipopolysaccharide Membranes

Matjasec, N. (Vortragende*r), Schröder, C. (Autor*in) & Del Favero, G. (Autor*in)

19 Mai 2025

Aktivität: VorträgeVortragScience to Science


Ionic liquids as electrolytes: A molecular perspective

Schröder, C. (Invited speaker)

27 März 2025

Aktivität: VorträgeVortragScience to Science


Binding affinity estimation using GRADE

Fellinger, C. (Vortragende*r), Seidel, T. (Autor*in), Merget, B. (Autor*in), Schröder, C. (Autor*in), Schleifer, K.-J. (Autor*in) & Langer, T. (Autor*in)

23 März 2025

Aktivität: VorträgeVortragScience to Science


Molecular Dynamics Simulations of Proton Transfer in Ionic Liquids

Gödeny, M. (Vortragende*r), Jörg, F. (Autor*in), Kovacs, N. (Autor*in), Kovar, M. (Autor*in), Parteder, M. (Autor*in) & Schröder, C. (Autor*in)

12 Sept. 2024

Aktivität: VorträgeVortragScience to Science


Computational spectroscopy of water

Schröder, C. (Vortragende*r)

23 Juni 2024

Aktivität: VorträgeVortragScience to Science



Polarizable MD Simulations including proton transfer of the M2 ion channel

Schröder, C. (Invited speaker)

9 Feb. 2024

Aktivität: VorträgeVortragScience to Science


Polarizable MD Simulations including proton transfer of the M2 ion channel

Schröder, C. (Invited speaker)

8 Feb. 2024

Aktivität: VorträgeVortragScience to Science


Polarizable MD Simulations including proton transfer of the M2 ion channel

Schröder, C. (Invited speaker)

5 Feb. 2024

Aktivität: VorträgeVortragScience to Science


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

Schröder, C. (Vortragende*r)

21 Nov. 2023

Aktivität: VorträgeVortragScience to Science


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

Schröder, C. (Vortragende*r)

9 Juli 2023

Aktivität: VorträgeVortragScience to Science


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

Epasto, L. M. (Vortragende*r), Honegger, P. (Autor*in), Che, K. (Autor*in), Kozak, F. (Autor*in), Jörg, F. (Autor*in), Kaderavek, P. (Autor*in), Schröder, C. (Autor*in) & Kurzbach, D. (Autor*in)

6 Juli 2023

Aktivität: VorträgeVortragScience to Science


Comparison of Computational IR Spectra of Ionic Liquids

Szabadi, A. (Vortragende*r) & Schröder, C. (Autor*in)

20 Juni 2023

Aktivität: VorträgeVortragScience to Science


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

Gödeny, M. (Vortragende*r) & Schröder, C. (Autor*in)

20 Juni 2023

Aktivität: VorträgeVortragScience to Science


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

Epasto, L. M. (Vortragende*r), Honegger, P. (Autor*in), Che, K. (Autor*in), Kozak, F. (Autor*in), Jörg, F. (Autor*in), Kaderavek, P. (Autor*in), Schröder, C. (Autor*in) & Kurzbach, D. (Autor*in)

2 Mai 2023

Aktivität: VorträgeVortragScience to Science


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

Epasto, L. M. (Vortragende*r), Honegger, P. (Autor*in), Che, K. (Autor*in), Kozak, F. (Autor*in), Jörg, F. (Autor*in), Schröder, C. (Autor*in) & Kurzbach, D. (Autor*in)

2 Mai 2023

Aktivität: VorträgeVortragScience to Science


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

Schröder, C. (Vortragende*r)

24 Apr. 2023

Aktivität: VorträgeVortragScience to Science


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

Jörg, F. (Vortragende*r) & Schröder, C. (Autor*in)

24 Apr. 2023

Aktivität: VorträgeVortragScience to Science


Integrating Dissolution DNP Hyperpolarized computation to characterize complex systems

Kurzbach, D. (Vortragende*r), Epasto, L. M. (Autor*in), Che, K. (Autor*in), Kozak, F. (Autor*in), Kadeřávek, P. (Autor*in), Honegger, P. (Autor*in) & Schröder, C. (Autor*in)

10 Juli 2022

Aktivität: VorträgeVortragScience to Science


Polarizable proton transfer molecular dynamics simulations of 1- methylimidazolium acetate

Schröder, C. (Invited speaker)

19 Juni 2022

Aktivität: VorträgeVortragScience to Science


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

Schröder, C. (Vortragende*r)

5 Juni 2022

Aktivität: VorträgeVortragScience to Science


Temperature dependence of the structure and dynamics in ionic liquids

Schröder, C. (Invited speaker)

17 Dez. 2021

Aktivität: VorträgeVortragScience to Science


Electrostatic interactions in ionic liquids

Schröder, C. (Invited speaker)

16 Aug. 2020

Aktivität: VorträgeVortragScience to Science


Polarizability effects in ionic liquids

Schröder, C. (Invited speaker)

10 Juli 2020

Aktivität: VorträgeVortragScience to Science


Computational spectroscopy of ionic liquids

Schröder, C. (Invited speaker)

4 Nov. 2019

Aktivität: VorträgeVortragScience to Science


Computing atomic polarizabilites in ground and excited state

Schröder, C. (Vortragende*r)

17 Juli 2019

Aktivität: VorträgeVortragScience to Science


Computational solvation analysis of biomolecules in aqueous ionic liquid mixtures

Schröder, C. (Invited speaker)

27 Juni 2019

Aktivität: VorträgeVortragScience to Science


How to predict physico-chemicel properties from MD simulations

Schröder, C. (Invited speaker)

4 Nov. 2018

Aktivität: VorträgeVortragScience to Science


How to predict physicochemical properties of ionic liquids from MD simulations

Schröder, C. (Vortragende*r)

17 Apr. 2018

Aktivität: VorträgeVortragScience to Science


Polarizability effects in ionic liquids

Schröder, C. (Invited speaker)

20 März 2018

Aktivität: VorträgeVortragScience to Science


Polarizability effects in ionic liquids

Schröder, C. (Invited speaker)

16 März 2018

Aktivität: VorträgeVortragScience to Science


Computational Spectroscopy

Schröder, C. (Invited speaker)

1 Dez. 2017

Aktivität: VorträgeVortragScience to Science


The birth of a micelle

Schröder, C. (Invited speaker)

30 Nov. 2017

Aktivität: VorträgeVortragScience to Science


Polarizable MD Simulation of Ionic Liquids

Schröder, C. (Vortragende*r)

24 Okt. 2017

Aktivität: VorträgeVortragScience to Science


Computational spectroscopy of (polarizable) ionic liquids

Schröder, C. (Invited speaker)

6 Juli 2017

Aktivität: VorträgeVortragScience to Science


Computational solvation dynamics spectroscopy

Schröder, C. (Invited speaker)

21 Juni 2017

Aktivität: VorträgeVortragScience to Science


Polarizability effects in ionic liquids

Schröder, C. (Vortragende*r)

5 Mai 2017

Aktivität: VorträgeVortragScience to Science


Polarizability effects in ionic liquids

Schröder, C. (Vortragende*r)

7 Apr. 2017

Aktivität: VorträgeVortragScience to Science


Polarizability effects in ionic liquids

Schröder, C. (Vortragende*r)

30 März 2017

Aktivität: VorträgeVortragScience to Science


Polarizability in ionic liquids

Schröder, C. (Vortragende*r)

21 Feb. 2017

Aktivität: VorträgeVortragAndere



Computational dielectric Spectroscopy

Schröder, C. (Invited speaker)

20 Sept. 2016

Aktivität: VorträgeVortragAndere


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

Schröder, C. (Invited speaker)

19 Juni 2016

Aktivität: VorträgeVortragAndere


Solvation in ionic liquids: From chromophores to proteins

Schröder, C. (Vortragende*r)

18 Apr. 2016

Aktivität: VorträgeVortragAndere


Ionic Liquids at Charged Biological processes

Schröder, C. (Invited speaker)

14 Apr. 2016

Aktivität: VorträgeVortragAndere


Polarizability effects in ionic liquids

Schröder, C. (Invited speaker)

7 Sept. 2015

Aktivität: VorträgeVortragAndere


Computational dielectric spectroscopy of proteins in various solvents

Schröder, C. (Invited speaker)

14 Juli 2015

Aktivität: VorträgeVortragAndere


Computational dielectric spectroscopy of proteins in various solvents

Schröder, C. (Invited speaker)

17 Juni 2015

Aktivität: VorträgeVortragAndere


Polarizability effects in ionic liquids

Schröder, C. (Invited speaker)

12 Nov. 2014

Aktivität: VorträgeVortragAndere


MD Simulations of ionic liquids at biological (charged) interfaces

Schröder, C. (Invited speaker)

27 Aug. 2014

Aktivität: VorträgeVortragAndere


Hydrated ionic liquids: electrolytes or mixtures of polar solvents

Schröder, C. (Vortragende*r)

10 Juli 2014

Aktivität: VorträgeVortragAndere


Polarisability in ionic liquids

Schröder, C. (Invited speaker)

15 Juni 2014

Aktivität: VorträgeVortragAndere


Polarizable models of ionic liquids and their applications

Schröder, C. (Invited speaker)

4 Juni 2014

Aktivität: VorträgeVortragAndere


Polarisabilities in ionic liquids

Schröder, C. (Vortragende*r)

21 Juli 2013

Aktivität: VorträgeVortragAndere


Polarisabilities in ionic liquids

Schröder, C. (Keynote speaker)

18 Juli 2013

Aktivität: VorträgeVortragAndere


Polarisabilities in ionic liquids

Schröder, C. (Keynote speaker)

19 Apr. 2013

Aktivität: VorträgeVortragAndere


Computational dielectric spectroscopy of polarizable ionic liquids

Schröder, C. (Invited speaker)

3 Sept. 2012

Aktivität: VorträgeVortragAndere



Computational (dielectric) of polarizable ionic liquids (Habilitationsvortrag)

Schröder, C. (Vortragende*r)

19 März 2012

Aktivität: VorträgeVortragAndere


Molecular dynamic simulation of polarizable Ionic liquids

Schröder, C. (Invited speaker)

14 Sept. 2011

Aktivität: VorträgeVortragAndere


Molecular dynamics simulation of polarizable ionic liquids

Schröder, C. (Vortragende*r)

22 Aug. 2011

Aktivität: VorträgeVortragAndere


Computational dielectric spectra of polarizable ionic liquids

Schröder, C. (Invited speaker)

1 Aug. 2011

Aktivität: VorträgeVortragAndere


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

Schröder, C. (Vortragende*r)

13 Juli 2011

Aktivität: VorträgeVortragAndere


Computational dielectric spectra of polarizable ionic liquids

Schröder, C. (Invited speaker)

23 Juni 2011

Aktivität: VorträgeVortragAndere


Computational dielectric spectra of polarizable ionic liquids

Schröder, C. (Vortragende*r)

15 Juni 2011

Aktivität: VorträgeVortragAndere



Molecular dynamics simulations of molecular ionic liquids

Schröder, C. (Invited speaker)

13 Dez. 2010

Aktivität: VorträgeVortragAndere


Molecular Dynamics simulations of molecular ionic liquids

Schröder, C. (Invited speaker)

16 Aug. 2010

Aktivität: VorträgeVortragAndere


Molecular Dynamics Simulations of molecular ionic liquids

Schröder, C. (Keynote speaker)

16 Aug. 2010

Aktivität: VorträgeVortragAndere



On the collective network of ionic liquid/water mixtures

Schröder, C. (Vortragende*r)

8 Jan. 2009

Aktivität: VorträgeVortragAndere


On the collective network of ionic liquid/water mixtures

Schröder, C. (Vortragende*r)

24 Nov. 2008

Aktivität: VorträgeVortragAndere


On the collective network of ionic liquid/water mixtures

Schröder, C. (Vortragende*r)

27 Mai 2008

Aktivität: VorträgeVortragAndere


parallel performance of molecular dynamics simulation

Schröder, C. (Vortragende*r)

21 Juli 2007

Aktivität: VorträgeVortragAndere


3D Fast Fourier transform in Charmm II

Schröder, C. (Vortragende*r)

21 März 2007

Aktivität: VorträgeVortragAndere


3D Fast Fourier transform in Charmm

Schröder, C. (Vortragende*r)

8 März 2007

Aktivität: VorträgeVortragAndere


Enhancing trajectory production in molecular dynamics

Schröder, C. (Vortragende*r)

16 Feb. 2007

Aktivität: VorträgeVortragAndere


Protonentransfer in protischen ionischen Flüssigkeiten

Schröder, C. (Projektleiter*in)

4/06/204/05/23

Projekt: Forschungsförderung


Ionenaggregation von chiralen ionischen Flüssigkeiten

Schröder, C. (Projektleiter*in)

1/01/1730/06/21

Projekt: Forschungsförderung


Simulationsanalyse zur Solventd

Schröder, C. (Projektleiter*in)

12/10/1511/10/18

Projekt: Forschungsförderung


SIDIS

Schröder, C. (Projektleiter*in)

1/04/1331/03/15

Projekt: Forschungsförderung


Institut für Computergestützte Biologische Chemie

stv. Leiter
EDV-Beauftragter
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T: +43-1-4277-52711

christian.schroeder@univie.ac.at