M. Sc. Simon Müller

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Publications

• A. González de Castilla, S. Müller, I. Smirnova
  On the analogy between the restricted primitive model and capacitor circuits: Semi-empirical alternatives for over- and underscreening in the calculation of mean ionic activity coefficients
  J. Mol. Liq., 2021, 326, 115204


• S. Müller
  Application and refinement of COSMO-RS-ES for calculating phase equilibria of electrolyte systems at high concentrations in mixed and non-aqueous solvents
  TUHH Universitätsbibliothek, 2020


• S. Kern, S. Liehr, L. Wander, M. Bornemann-Pfeiffer, S. Müller, M. Maiwald, S. Kowarik
  Artificial neural networks for quantitative online NMR spectroscopy
  Anal Bioanal Chem, 2020, 412, 4447-4459


• L. Kröger, S. Müller, I. Smirnova, K. Leonhard
  Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
  The Journal of Physical Chemistry A, 2020, 124, 4171-4181


• A. González de Castilla, J. Bittner, S. Müller, S. Jakobtorweihen, I. Smirnova
  Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics
  J. Chem. Eng. Data, 2020, 65, 943-967


• S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova
  Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
  Fluid Phase Equilib., 2020, 506, 112368


• S. Müller
  Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model
  J Cheminform, 2019, 11, 57


• S. Müller, A. González de Castilla, C. Taeschler, A. Klein, I. Smirnova
  Evaluation and refinement of the novel predictive electrolyte model COSMO-RS-ES based on solid-liquid equilibria of salts and Gibbs free energies of transfer of ions
  Fluid Phase Equilib., 2019, 483, 165-174


• T. Gerlach, S. Müller, I. Smirnova
  Development of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systems
  AIChE J., 2018, 64, 272-285


• E. Ritter, R. Racheva, S. Storm, S. Müller, T. Ingram, I. Smirnova
  Influence of Inorganic Salts on the Phase Equilibrium of Triton X-114 Aqueous Two-Phase Systems
  J. Chem. Eng. Data, 2016, 61, 1496-1501

Posters and presentations

• S. Müller, A. Castilla, I. Smirnova
  Refinement of the Predictive Electrolyte Model COSMO-RS-ES: General Improvements and Application to the Calculation of pKa Values
  Thermodynamik–Kolloquium, Duisburg, Germany, 2019


• S. Müller, I. Smirnova
  Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
  SMTG Annual Meeting: “Solving the electrolyte problem”, Manchester, United Kingdom, 2019


• S. Müller, C. Taeschler, T. Grützner, I. Smirnova
  Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
  Thermodynamik–Kolloquium, Kassel, Germany, 2018


• S. Müller, I. Smirnova
  Solubility of Salts in Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
  ESAT, Prague, Czech Republic, 2018


• S. Müller, C. Taeschler, A. Klein, T. Grützner, I. Smirnova
  Calculation of Solid-Liquid-Equilibria of Salts in Mixtures of Solvents With a new COSMO-RS Based Model
  COSMO-RS Symposium, Cologne, Germany, 2018


• S. Müller, C. Taeschler, T. Grützner, I. Smirnova
  Calculation of Solid-Liquid-Equilibria of Salts in Organic Solvents and Solvent Mixtures Using the Predictive Model COSMO-RS
  Thermodynamik–Kolloquium, Dresden, Germany, 2017


• T. Gerlach, S. Müller, I. Smirnova
  Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
  Computational Chemistry Symposium, Hamburg, Germany, 2016