Dr. Simon Müller

2026

• A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: atomic polarizabilities
  Grigorash, Daria; Müller, Simon; Heid, Esther; Neese, Frank; Liakos, Dimitrios G.; Riplinger, Christoph; Garcia-ratés Miquel; Paricaud, Patrice; Halfdan Stenby, Erling; Smirnova, Irina; Yan, Wei
  Chemical Engineering Science 319: 122170 (2026)
  Open Access | Verlags DOI

2025

• Accurately predicting solubility curves via a thermodynamic cycle, machine learning, and solvent ensembles
  Al Ibrahim, Emad; Morgan, Nathan; Müller, Simon; Motati, Saikiran; Green, William
  Journal of the American Chemical Society 147 (49): 45057-45069 (2025)
  Verlags DOI
• Solvation free energies of anions: from curated reference data to predictive models
  Nevolianis, Thomas; Zheng, Jonathan; Müller, Simon; Baumann, Matthias; Tshepelevitsh, Sofja; Kaljurand, Ivari; Leito, Ivo; Smirnova, Irina; Green, William; Leonhard, Kai
  Journal of the American Chemical Society 147 (34): 30626-30646 (2025)
  Open Access | Verlags DOI
• How to crack a SMILES: automatic crosschecked chemical structure resolution across multiple services using MoleculeResolver
  Müller, Simon
  Journal of Cheminformatics 17 (1): 117 (2025)
  Open Access | Verlags DOI
• Thermodynamics-informed graph neural networks for phase transition enthalpies
  Leenhouts, Roel; Jankelevitch, Sebastien; Raike, Roel; Müller, Simon; Vermeire, Florence
  Systems and Control Transactions 4: 1662-1669 (2025)
  Open Access | Verlags DOI
• A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1. Halocarbons
  Grigorash, Daria; Müller, Simon; Paricaud, Patrice; Stenby, Erling H.; Smirnova, Irina; Yan, Wei
  Chemical Engineering Science 309: 121425 (2025)
  Open Access | Verlags DOI
• Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
  Müller, Simon; Nevolianis, Thomas; Garcia-Ratés, Miquel; Riplinger, Christoph; Leonhard, Kai; Smirnova, Irina
  Fluid Phase Equilibria 589: 114250 (2025)
  Open Access | Verlags DOI
• Self-solvation energies: extended open database and GNN-based prediction
  Marques, Hugo; Müller, Simon
  Fluid Phase Equilibria 592: 114335 (2025)
  Open Access | Verlags DOI

2024

• Exploring pNIPAM lyogels : experimental study on swelling equilibria in various organic solvents and mixtures, supported by COSMO-RS analysis
  Eckert, Kathrin; Müller, Simon; Luinstra, Gerrit A.; Smirnova, Irina
  Fluid Phase Equilibria 586: 114182 (2024)
  Open Access | Verlags DOI
• Thermodynamic modeling using extended UNIQUAC and COSMO-RS-ES models : case study of the cesium nitrate-water system over a large range of temperatures
  Arrad, Mouad; Thomsen, Kaj; Müller, Simon; Smirnova, Irina
  Fluid Phase Equilibria 580: 114037 (2024)
  Open Access | Verlags DOI
• Confidence-interval and uncertainty-propagation analysis of SAFT-type equations of state
  Walker, Pierre; Müller, Simon; Smirnova, Irina
  Journal of Chemical and Engineering Data 69 (2): 495–508 (2024)
  Verlags DOI
• Predicting the relative static permittivity: a group contribution method based on perturbation theory
  Rueben, Lisa; Schilling, Johannes; Rehner, Philipp; Müller, Simon; Esper, Timm; Bardow, André; Groß, Joachim
  Journal of Chemical and Engineering Data 69 (2): 414–426 (2024)
  Open Access | Verlags DOI

2023

• Impact of extended long-range electrostatics on the correlation of liquid-liquid equilibria in aqueous ionic liquid systems
  Marques, Hugo; González de Castilla, Andrés; Müller, Simon; Smirnova, Irina
  Fluid Phase Equilibria 569: 113765 (2023-06)
  Verlags DOI
• Deep Eutectic Solvents for the Enzymatic Synthesis of Sugar Esters: A Generalizable Strategy?
  Semproli, Riccardo; Chanquia, Santiago Nahuel; Bittner, Jan Philipp; Müller, Simon; Domínguez de María, Pablo; Kara, Selin; Ubiali, Daniela
  ACS Sustainable Chemistry and Engineering 11 (15): (2023-04-17)
  Open Access | Verlags DOI
• Dualistic Role of Alcohol in Micelle Formation and Structure from iSAFT Based Density Functional Theory and COSMOplex
  Lu, Jinxin; González de Castilla, Andrés; Müller, Simon; Xi, Shun; Chapman, Walter G.
  Industrial and Engineering Chemistry Research 62 (4): 1968-1983 (2023-02-01)
  Verlags DOI

2022

• An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors
  Gerlach, Thomas; Müller, Simon; de Castilla, Andrés González; Smirnova, Irina
  Fluid Phase Equilibria 560: 113472 (2022-09)
  Verlags DOI
• On the analogy between the restricted primitive model and capacitor circuits. Part II: A generalized Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term with corrections for low and variable relative permittivity
  González de Castilla, Andrés; Müller, Simon; Smirnova, Irina
  Journal of Molecular Liquids 360: 119398 (2022-08-15)
  Verlags DOI
• Design of a green chemoenzymatic cascade for scalable synthesis of bio-based styrene alternatives
  Petermeier, Philipp; Bittner, Jan Philipp; Müller, Simon; Byström, Emil; Kara, Selin
  Green Chemistry 24: 6889-6899 (2022)
  Open Access | Verlags DOI

2021

• Physicochemical characterization and simulation of the solid-liquid equilibrium phase diagram of terpene-based eutectic solvent systems
  Abdallah, Maha M.; Müller, Simon; González de Castilla, Andrés; Gurikov, Pavel; Matias, Ana A.; Rosário Bronze, Maria do; Fernández, Naiara
  Molecules 26 (6): 1801 (2021)
  Open Access | Verlags DOI
• 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
  González de Castilla, Andrés; Müller, Simon; Smirnova, Irina
  Journal of Molecular Liquids (326): 115204 (2021-03-15)
  Verlags DOI

2020

• Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
  Kröger, Leif C.; Müller, Simon; Smirnova, Irina; Leonhard, Kai
  Journal of Physical Chemistry A 20 (124): 4171-4181 (2020-05-21)
  Verlags DOI
• Artificial neural networks for quantitative online NMR spectroscopy
  Kern, Simon; Liehr, Sascha; Wander, Lukas; Bornemann-Pfeiffer, Martin; Müller, Simon; Maiwald, Michael; Kowarik, Stefan
  Analytical and Bioanalytical Chemistry 18 (412): 4447-4459 (2020-07-01)
  Open Access | Verlags DOI
• Calculation of thermodynamic equilibria with the predictive electrolyte model COSMO-RS-ES: Improvements for low permittivity systems
  Müller, Simon; González de Castilla, Andrés; Taeschler, Christoph; Klein, Andreas; Smirnova, Irina
  Fluid Phase Equilibria (506): 112368 (2020-02-15)
  Verlags DOI
• Thermodynamic and transport properties modeling of deep eutectic solvents: a review on gE-models, equations of state, and molecular dynamics
  González de Castilla, Andrés; Bittner, Jan Philipp; Müller, Simon; Jakobtorweihen, Sven; Smirnova, Irina
  Journal of Chemical and Engineering Data 3 (65): 943-967 (2020)
  Open Access | Verlags DOI

2019

• Flexible heuristic algorithm for automatic molecule fragmentation : application to the UNIFAC group contribution model
  Müller, Simon
  Journal of Cheminformatics 1 (11): Art.-Nr. 57 (2019)
  Open Access | Verlags DOI
• 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
  Müller, Simon; González de Castilla, Andrés; Taeschler, Christoph; Klein, Andreas; Smirnova, Irina
  Fluid Phase Equilibria (483): 165-174 (2019-03-15)
  Verlags DOI

2018

• Development of a COSMO-RS based model for the calculation of phase equilibria in electrolyte systems
  Gerlach, Thomas; Müller, Simon; Smirnova, Irina
  AIChE Journal 1 (64): 272-285 (2018-01)
  Verlags DOI

2016

• Influence of inorganic salts on the phase equilibrium of triton X-114 aqueous two-phase systems
  Ritter, Eric; Racheva, Ralena Rumenova; Storm, Sandra; Müller, Simon; Ingram, Thomas; Smirnova, Irina
  Journal of Chemical and Engineering Data 4 (61): 1496-1501 (2016-04-14)
  Verlags DOI

2016

• Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
  Gerlach, Thomas; Müller, Simon; Smirnova, Irina
  Open Access