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Catalysis

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Theoretical and Computational Chemistry

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Working Paper

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Over 3 years

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Keywords

pKa values

Authors

3 results in Keywords: pKa values

Theoretical and Computational Chemistry

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Javad Noroozi, William Smith

Version 1 posted 06 December 2019

2,143

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On the Variability of Ligand pKa during Homogeneously Catalyzed Aqueous Methanol Dehydrogenation

Nitish Govindarajan, Hugo Beks, E.J. Meijer

Version 1 posted 01 September 2020

334

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Theoretical and Computational Chemistry

Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach

Vivek Sinha, Jochem Jan Laan, Evgeny Pidko

Version 1 posted 14 October 2020

668

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