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4 results in Keywords: partition coefficients

Theoretical and Computational Chemistry

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 17 January 2018

487

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Theoretical and Computational Chemistry

Benchmarking computational methods to calculate the octanol/water partition coefficients of a diverse set of organic molecules

Alondra López-Colón, Mariela E. Santiago-Mercado, Jonathan I. Aguirre-Santiago, Ariana de Jesús-Hernández, Jenlyan Negrón-Hernández, Luis M. Negrón, Dalvin D. Méndez-Hernández

Version 1 posted 19 October 2021

315

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Earth, Space, and Environmental Chemistry

Congener-Specific Partition Properties of Chlorinated Paraffins Evaluated with COSMOtherm and Gas Chromatographic Retention Indices

Jort Hammer, Hidenori Matsukami, Satoshi Endo

Version 1 posted 04 August 2020

281

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1

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Chemical Engineering and Industrial Chemistry

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients

Thomas Nevolianis, Jan Gerald Rittig, Alexander Mitsos, Kai Leonhard

Version 1 posted 08 August 2024

248

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