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Analytical Chemistry

Working Paper

Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

Satoshi Endo

Version 1 posted 23 March 2021

228

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Biological and Medicinal Chemistry

Working Paper

DNA Barcoding a Complete Matrix of Stereoisomeric Small Molecules

Christopher Gerry, Mathias Wawer, Paul Clemons, Stuart Schreiber

Version 3 posted 22 April 2019

2,158

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Physical Chemistry

Working Paper

Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko

Version 1 posted 18 October 2021

405

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1

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Physical Chemistry

Working Paper

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

Szabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, Alexandre Tkatchenko

Version 1 posted 18 May 2023

430

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Biological and Medicinal Chemistry

Working Paper

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

Alberto Gil-Pichardo, Andrés Sánchez-Ruiz, Gonzalo Colmenarejo

Version 2 posted 21 August 2023

309

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Analytical Chemistry

Working Paper

Quantifying the Influence of C-H···pi Interactions on Non-Aqueous Electrolyte Solubility

Sharmila Samaroo, Charley Hengesbach, Chase Bruggeman, Nunzio Carducci, Lincoln Mtemeri, Thomas Guarr, David Hickey

Version 1 posted 30 January 2023

260

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Analytical Chemistry

Working Paper

Low viscosity, high concentration pyridinium anolytes for organic non-aqueous redox flow batteries

Sharmila Samaroo, Annabelle Pattillo, Dominik Servinski, William Kruper, Davarius Carter, Thomas Guarr, David Hickey

Version 1 posted 20 September 2023

314

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Biological and Medicinal Chemistry

Working Paper

LiProS: FAIR simulation workflow to Predict Accurate Lipophilicity Profiles for Small Molecules

Esteban Bertsch-Aguilar, Antonio Piedra, Daniel Acuña, Sebastian Suñer, Sylvana Pinheiro, William J. Zamora Ramírez

Version 2 posted 17 October 2024

131

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8 results in physicochemical properties in Keywords: physicochemical properties

Refinement and Extension of COSMO-RS-Trained Fragment Contribution Models for Predicting Partition Properties of C10–20 Chlorinated Paraffin Congeners

DNA Barcoding a Complete Matrix of Stereoisomeric Small Molecules

Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

Analysis of Metabolites in Human Gut: Illuminating the Design of Gut-Targeted Drugs

Quantifying the Influence of C-H···pi Interactions on Non-Aqueous Electrolyte Solubility

Low viscosity, high concentration pyridinium anolytes for organic non-aqueous redox flow batteries

LiProS: FAIR simulation workflow to Predict Accurate Lipophilicity Profiles for Small Molecules

8 results in Keywords: physicochemical properties