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Physical Chemistry

Working Paper

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

Johannes Hunold, Jana Eisermann, Martin Brehm, Dariush Hinderberger

Version 1 posted 22 May 2020

561

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Theoretical and Computational Chemistry

Working Paper

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Amin Alibakhshi, Bernd Hartke

Version 1 posted 17 February 2021

359

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Physical Chemistry

Working Paper

Kinetic Solvent Effects in Organic Reactions

Belinda Slakman, Richard West

Version 2 posted 02 April 2018

3,219

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Theoretical and Computational Chemistry

Working Paper

Quantitative Analysis of Quantum Mechanics/Molecular Mechanics Boundary Artifacts and the correction in Adaptive QM/MM Methods

Hiroshi C. Watanabe, Qiang Cui

Version 2 posted 25 March 2019

814

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Theoretical and Computational Chemistry

Working Paper

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Timothy Duignan, Gregory K. Schenter, John Fulton, Thomas huthwelker, mahalingam balasubramanian, Mirza Galib, Marcel D. Baer, Jan Wilhelm, Jürg Hutter, Mauro Del Ben, Xiu Song Zhao, Christopher J. Mundy

Version 2 posted 08 November 2019

1,850

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Physical Chemistry

Working Paper

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya

Version 1 posted 11 February 2019

634

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Physical Chemistry

Working Paper

Computational Predictions of Metal-Macrocycle Stability Constants Require Accurate Treatments of Local Solvent and pH Effects

Brian Gentry, Tae Hoon Choi, William Belfield, John Keith

Version 1 posted 10 February 2021

242

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Physical Chemistry

Working Paper

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

Version 2 posted 21 January 2020

811

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Physical Chemistry

Working Paper

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia

Version 1 posted 21 September 2022

221

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Theoretical and Computational Chemistry

Working Paper

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Habiburrahman Zulfikri, Mátyas Pápai, Asmus Ougaard Dohn

Version 1 posted 21 February 2022

171

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56 results in solvation in Keywords: solvation

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Kinetic Solvent Effects in Organic Reactions

Quantitative Analysis of Quantum Mechanics/Molecular Mechanics Boundary Artifacts and the correction in Adaptive QM/MM Methods

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Simulating Redox Potentials of Biomolecules: the Case of Cryptochrome 1 from Arabidopsis thaliana

Computational Predictions of Metal-Macrocycle Stability Constants Require Accurate Treatments of Local Solvent and pH Effects

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

56 results in Keywords: solvation