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Papers matching “solvation energy” 10

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Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
2022 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Aleksandr Mikhalev, Michele Nottoli, Benjamin Stamm

1

citations
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
2024 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

0

citations
MULTIMAP TARGETED FREE ENERGY ESTIMATION: A MECHANICAL EMBEDDING QM/MM SCHEME FOR PROTEIN-LIGAND AFFINITIES
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni

0

citations
Solvation free energies of anions: from curated reference data to predictive models
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more

1

citations
Solvation free energies of anions: from curated reference data to predictive models
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more

0

citations
Solvation free energies of anions: from new reference data to predictive models
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more

0

citations
On the Performance of DFT/MRCI for Singlet–Triplet Gaps and Emission Energies of Thermally Activated Delayed Fluorescence Molecules
2025 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

Mike Pauls, Thomas Froitzheim, Alexei Torgashov, Jan‐Michael Mewes, Stefan Grimme, Christoph Bannwarth

1

citations
Protonation Dynamics of Confined Ethanol–Water Mixtures in H-ZSM-5 from Machine Learning-Driven Metadynamics
2025 SSRN Electronic Journal preprint Chemistry Zeolite Catalysis and Synthesis Open access

Princy Jarngal, Benjamin A. Jackson, Simuck F. Yuk, Difan Zhang, Mal‐Soon Lee, Maria Cristina Menziani, +3 more

0

citations
Thermal decomposition of 1-ethyl-3-methylimidazolium acetate
2023 ChemRxiv preprint Chemical Engineering Ionic liquids properties and applications Open access

Dzmitry H. Zaitsau, Maxim Papusha, Wassja A. Kopp, Kai O. Leonhard

2

citations
Gauging the Double Lewis Acidity of Dicationic Molecules with Oxide and Fluoride Ion Affinities
2026 ChemRxiv preprint Chemistry Chemical Reaction Mechanisms Open access

Yoshio Barrera, Florian F. Mulks

0

citations

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