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 2024

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 2023

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

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

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

270043 PR Forschungsbeispiel Modellierung von Soft Matter und Materialien

270059 VU Theoretische Chemie

270066 VU Molekülspektroskopie

270147 VU Computergestützte Datenverarbeitung

530036 SE Modern aspects of molecular dynamics simulations

Sommersemester 2023

262010 VO Introduction to Computational Chemistry and Physics

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

301126 SE ABC-SE Research Report: Algorithms, Biomolecules & Computers I

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. https://doi.org/10.1021/acs.jpcb.3c07356

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

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