Not finding it? Sign in to also search OpenAlex live.
-
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access
Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more
11citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 arXiv (Cornell University) preprint Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
0citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 Fluid Phase Equilibria article Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
41citations -
Ab Initio Study of the Gas‐ and Liquid‐Phase Hydrogen Abstraction From Dimethyl‐, Diethyl‐, and Ethyl–Methyl Carbonates by H${\dot{\mathrm{H}}} $ and C${\dot{\mathrm{C}}} $ H3 and Subsequent Reactions2025 International Journal of Chemical Kinetics article Chemical Engineering Advanced Combustion Engine Technologies Open access
Marwa Saab, Yann Fenard, Guillaume Vanhove, Malte Döntgen, Karl Alexander Heufer
1citations -
Hybrid-DFT Molecular Dynamics Simulations of Photocatalytic Water Oxidation in a [Ru-bda]–Dye Complex2024 The Journal of Physical Chemistry C article Energy TiO2 Photocatalysis and Solar Cells Open access
Titus de Haas, Dario Calvani, Aegir Zaaruolo, Tjeerd de Jong, Jonas Rutgers, Bas Kreupeling, +2 more
2citations