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Catalysis

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DFT-MD

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3 results in Keywords: DFT-MD

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

332

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Theoretical and Computational Chemistry

A Method for Accurately Predicting Solvation Structure

Timothy Duignan, Gregory K. Schenter, Christopher J. Mundy, Xiu Song Zhao

Version 2 posted 11 June 2020

892

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Physical Chemistry

On the trail of molecular hydrophilicity and hydrophobicity at aqueous interfaces

Wanlin Chen, Stephanie E. Sanders, Burak Ozdamar, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Poul B. Petersen, Marie-Pierre Gaigeot

Version 2 posted 01 November 2022

478

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