- Thermodynamics-informed graph neural networks for transition enthalpies
R. Leenhouts; S. Jankelevitch; R. Raike; S. Müller; F. Vermeire, Ghent, Belgium (2025) - Incorporating intermolecular dispersion into openCOSMO-RS: Beyond halocarbons
D. Grigorash; S. Müller; P. Paricaud; W. Yan; E. Stenby; I. Smirnova, Stuttgart, Germany (2024) - Unveiling the Thermodynamics of Stimuli-Responsive Gels: A COSMO-RS and Molecular Dynamics Study
K. Eckert; S. Müller; I. Smirnova, Madrid, Spain (2024) - Towards Self Consistent Graph Neural Networks for Calculating The Ideal Gas Heat Capacity, Enthalpy, And Entropy
A. Aouichaoui; S. Müller; J. Abildskov, Florence, Italy (2024) - Applying open COSMO-RS to Electrolyte Systems from Infinite Dilution to the Ionic Liquid State
S. Müller; A. González de Castilla; I. Smirnova, Edinburgh, Scottland (2024) - A comprehensive approach to incorporating intermolecular dispersion into COSMO-RS model
D. Grigorash; S. Müller; P. Paricaud; W. Yan; E. Stenby; I. Smirnova, Edinburgh, Scottland (2024) - Applying openCOSMO-RS to Electrolyte Systems from Infinite Dilution to the Ionic Liquid State
S. Müller; A. González de Castilla; I. Smirnova, Orlando, USA (2023) - Degeneracy of the Parameter Space in SAFT-type Equations of State
P. Walker; S. Müller; I. Smirnova, Hannover, Germany (2023) - Thermodynamic modelling of the swelling behaviour of stimuli-responsive gels in multicomponent systems using PC-SAFT
K. Eckert; J. Bittner; S. Müller; X. Hu; I. Smirnova; W. Chapman, Cologne, Germany (2023) - Efficient parameterization of openCOSMO-RS from the ground up
S. Müller; I. Smirnova, Graz, Austria (2022) - An open source COSMO-RS implementation beyond the sigma profile: including multiple descriptors efficiently
S. Müller; T. Gerlach; A. González de Castilla; I. Smirnova, Online, Hamburg (2021) - A Gibbs-Duhem consistent extension of the Pitzer-Debye-Hückel term for dielectric decrement and underscreening
A. González de Castilla; S. Müller; I. Smirnova, Online, Hamburg (2021) - Including Additional First-Principles Information Into the COSMO-RS-ES Model: A Study on the Local Polarizability
S. Müller; E. Heid; I. Smirnova, Online, France (2021) - A modified closest approach parameter for the PDH term to address underscreening in low dielectric constants
A. González de Castilla; S. Müller; I. Smirnova, Online, Hamburg (2021) - Refinement of the Predictive Electrolyte Model COSMO-RS-ES: General Improvements and Application to the Calculation of pKa Values
S. Müller; A. Castilla; I. Smirnova, Duisburg, Germany (2019) - Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
S. Müller; I. Smirnova, Manchester, United Kingdom (2019) - Calculating Thermodynamic Properties of Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
S. Müller; C. Taeschler; T. Grützner; I. Smirnova, Kassel, Germany (2018) - Solubility of Salts in Mixtures of Solvents with the Predictive Model COSMO-RS-ES: Improvements for Low Permittivity Systems
S. Müller; I. Smirnova, Prague, Czech Republic (2018) - Calculation of Solid-Liquid-Equilibria of Salts in Mixtures of Solvents With a new COSMO-RS Based Model
S. Müller; C. Taeschler; A. Klein; T. Grützner; I. Smirnova, Cologne, Germany (2018) - Calculation of Solid-Liquid-Equilibria of Salts in Organic Solvents and Solvent Mixtures Using the Predictive Model COSMO-RS
S. Müller; C. Taeschler; T. Grützner; I. Smirnova, Dresden, Germany (2017) - Extension of COSMO-RS for the prediction of the salt effect on liquid-liquid equilibria
T. Gerlach; S. Müller; I. Smirnova, Hamburg, Germany (2016)
