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Univ.-Prof. Dipl.-Chem. Dr. Christian Schröder
Christian Schröder
T: +43-1-4277-52711
http://www.mdy.univie.ac.at
1 - 20 out of 97
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
Zeindlhofer, V., Hudson, P., Palvoelgyi, A. M., Welsch, M., Almarashi, M., Woodcock, H. L., Brooks, B., Bica-Schroeder, K., & Schroeder, C. (2020). Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether. International Journal of Molecular Sciences, 21(17), 1-19. [6222]. https://doi.org/10.3390/ijms21176222
Scharinger, F., Mark Palvoelgyi, A., Zeindlhofer, V., Schnuerch, M., Schroeder, C., & Bica-Schroeder, K. (2020). Counterion Enhanced Organocatalysis: A Novel Approach for the Asymmetric Transfer Hydrogenation of Enones. ChemCatChem, 12(14), 3776-3782. https://doi.org/10.1002/cctc.202000414
Honegger, P., Overbeck, V., Strate, A., Appelhagen, A., Sappl, M., Heid, E., Schroeder, C., Ludwig, R., & Steinhauser, O. (2020). Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations-The Validity of Relaxation Models. Journal of Physical Chemistry Letters, 11(6), 2165-2170. https://doi.org/10.1021/acs.jpclett.0c00087
Heid, E., Boresch, S., & Schroeder, C. (2020). Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control. Journal of Chemical Physics, 152(9), [094105]. https://doi.org/10.1063/1.5143746
1 - 20 out of 97

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 Sep 2016

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

Computational dielectric Spectroscopy

Christian Schröder (Invited speaker)

20 Sep 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 Sep 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 Sep 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 Sep 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

Währinger Straße 17
1090 Wien
Room: EG2/3

T: +43-1-4277-52711

christian.schroeder@univie.ac.at