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Papers matching “solvation energy” 50

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Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
2022 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies

Aleksandr Mikhalev, Michele Nottoli, Benjamin Stamm

8

citations
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
Modelling the octanol-air partition coefficient of aromatic pollutants based on the solvation free energy and the dimer effect
2022 Chemosphere article Environmental Science Toxic Organic Pollutants Impact Open access

Wanran Li, Dezhi Chen, Shu‐Hua Chen, Jing Zhang, Guobin Song, Yawei Shi, +3 more

6

citations
Using micro-solvation and generalized coordination numbers to estimate the solvation energies of adsorbed hydroxyl on metal nanoparticles
2023 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

Selwyn Hanselman, Marc T. M. Koper, Federico Calle‐Vallejo

6

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
Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents
2020 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies

Leif Christian Kröger, Simon Müller, Irina V. Smirnova, Kai O. Leonhard

48

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

41

citations
Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces
2023 ChemSusChem article Energy CO2 Reduction Techniques and Catalysts Open access

Oskar Cheong, Thomas Bornhake, Xinwei Zhu, Michael Hermann Eikerling

7

citations
CREST—A program for the exploration of low-energy molecular chemical space
2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents

Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, +7 more

573

citations
DISSOLVE: Database of ionic solutes’ solvation free energies
2023 Fluid Phase Equilibria article Physics and Astronomy Advanced Chemical Physics Studies

Thomas Nevolianis, Matthias Baumann, Narasimhan Viswanathan, Wassja A. Kopp, Kai O. Leonhard

12

citations
Exploring the Solvation Sphere and Spatial Accumulation of Dissolved Transition-Metal Ions in Batteries: A Case Study of Vanadyl Ions Released from V2O5Cathodes
2021 ACS Applied Energy Materials article Engineering Advancements in Battery Materials Open access

Conrad Szczuka, Rüdiger‐A. Eichel, Josef Granwehr

15

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 and Ion‐Pairing Effects of Choline Acetate Electrolyte in Protic and Aprotic Solvents Studied by NMR Titrations
2021 ChemPhysChem article Engineering Advanced battery technologies research Open access

Emmanouil Veroutis, Steffen Merz, Rüdiger‐A. Eichel, Josef Granwehr

8

citations
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models
2025 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

11

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 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
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
Towards understanding solvation effects on the conformational entropy of non-rigid molecules
2022 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies

Johannes Gorges, Stefan Grimme, Andreas Hansen, Philipp Pracht

34

citations
Structure over States: Planarity, Not Energy, Dictates Photoactivation in Ru(II) PACT Agents
2025 Journal of the American Chemical Society article Chemistry Photochemistry and Electron Transfer Studies Open access

Matthijs L. A. Hakkennes, Irene Regeni, Yurii Husiev, Valeriia D. Andreeva, Maxime A. Siegler, Francesco Buda, +1 more

8

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
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
2022 The Journal of Physical Chemistry B article Physics and Astronomy Advanced Chemical Physics Studies Open access

Michele Nottoli, Aleksandr Mikhalev, Benjamin Stamm, Filippo Lipparini

11

citations
Understanding the role of mass transport in tuning the hydrogen evolution kinetics on gold in alkaline media
2021 The Journal of Chemical Physics article Energy Electrocatalysts for Energy Conversion Open access

Akansha Goyal, Marc T. M. Koper

46

citations
Protonation dynamics of confined ethanol–water mixtures in H-ZSM-5 from machine learning-driven metadynamics
2025 Journal of Catalysis article 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

3

citations
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory
2021 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

Jan Paul Menzel, M. Kloppenburg, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda

21

citations
Electrolyte engineering and solid electrolyte strategies for enabling lithium-metal batteries
2026 RWTH Publications (RWTH Aachen) dissertation Engineering Advanced Battery Materials and Technologies Open access

Zhizhen Qin

0

citations