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Physical Chemistry

Working Paper

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

Daniel Bregante, Matthew Chan, Jun Zhi Tan, E. Zeynep Ayla, Christopher P. Nicholas, Diwakar Shukla, David Flaherty

Version 1 posted 26 November 2020

1,540

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Physical Chemistry

Working Paper

Kinetic Solvent Effects in Organic Reactions

Belinda Slakman, Richard West

Version 2 posted 02 April 2018

3,378

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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

822

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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

1,864

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1

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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

824

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Theoretical and Computational Chemistry

Working Paper

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, Stefan Grimme

Version 1 posted 10 May 2021

1,422

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1

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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

571

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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

378

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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

421

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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

253

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58 results in Solvation in Keywords: Solvation

The Shape of Water in Zeolites and Its Impact on Epoxidation Catalysis

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

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

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

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

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

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

58 results in Keywords: Solvation