Sprick, Miriam

Vorhersage von Löslichkeiten metallorganischer Komplexe mittels molekularer Simulationen

• M. Sprick, W. Dann, E. Schneider, G. Raabe "Molecular Characterization of Organic Active Materials for Redox-Flow-Batteries" In: Konferenzvortrag, International Workshop on Molecular Modeling and Simulation. Frankfurt, 24. - 25. Februar 2025.
• Sprick, M.; Raabe, G. “Prediction of Toluene/Water Partition Coefficients of SAMPL9 compounds: Comparison of the molecular dynamics force fields GAFF/RESP and GAFF/IPolQ-Mod+LJ-fit.” Physical Chemistry Chemical Physics 26, 3126-3138, 2024.  https://doi.org/10.1039/D3CP04149B
• Sabet, S., Sprick, M., Mecklenfeld, A., Raabe, G. “Investigation of Electrochemical Synthesis of 2-Methylfuran from Furfural by Molecular Dynamics Simulation.” In: ProcessNet-Jahrestreffen Molekulare Modellierung und Simulation, Online, 01.–02. März 2021.
• Sprick, M.; Raabe, G. “Prediction of solvation free energies for organometallic compounds via molecular dynamics simulations.” In: Posterpräsentation, International Helmholtz Drug Discovery Conference. Braunschweig, 2023.
• Sprick, M.; Raabe, G. “Prediction of solvation free energies for organometallic compounds via molecular dynamics simulations.” In: Posterpräsentation, International Workshop on Molecular Modeling and Simulation. Frankfurt, 2023.