Molecular simulations of liquid aliphatic carboxylic acids (C1-C6) using the 3D-RISM-KH molecular solvation theory-Reference-Cited by-同舟云学术

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Molecular simulations of liquid aliphatic carboxylic acids (C1-C6) using the 3D-RISM-KH molecular solvation theory

Published:2022-12 Issue: Volume:368 Page:120825
ISSN:0167-7322
Container-title:Journal of Molecular Liquids
language:en
Short-container-title:Journal of Molecular Liquids

Author:

Roy Dipankar,Kovalenko Andriy

Funder

Consortium canadien en neurodégénérescence associée au vieillissement

Natural Sciences and Engineering Research Council of Canada

Publisher

Elsevier BV

Subject

Materials Chemistry,Physical and Theoretical Chemistry,Spectroscopy,Condensed Matter Physics,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials

Reference54 articles.

1. Binding Energies of Interstellar Molecules on Crystalline and Amorphous Models of Water Ice by Ab Initio Calculations;Ferrero;Astrophys. J.,2020

2. Prebiotic Astrochemistry and the Formation of Molecules of Astrobiological Interest in Interstellar Clouds and Protostellar Disks;Sandford;Chem. Rev.,2020

3. An Improved Force Field for the Prediction of the Vapor−Liquid Equilibria for Carboxylic Acids;Kamath;J. Phys. Chem. B,2004

4. V.T. Lim, C.I. Bayly, L. Fusti-Molnar, D.L. Mobley, Assessing the Conformational Equilibrium of Carboxylic Acid via QM and MD Studies on Acetic Acid, J. Chem. Inf. Model. 59 (2019) 1957–1964. https://dx.doi.org/10.1021%2Facs.jcim.8b00835.

5. Temperature dependence of the dielectric permittivity of acetic acid, propionic acid and their methyl esters: a molecular dynamics simulation study;Riniker;Chemphyschem.,2012

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