Molecular Liquids
Publications
Decoding Temperature-Dependent Conformer Populations and Dipole Moments in Liquid Ethylene Glycol with Classical and Machine-Learned Potentials, Anjali Gaur, Nikhil V.S. Avula, Sundaram Balasubramanian, Journal of Chemical Theory and Computation.
Liquid-Vapor Interface of Aqueous Ethylene Glycol Solutions: A Molecular Dynamics Study, A. Gaur and S. Balasubramanian, Langmuir, 40, 230-240 (2023).
Conformer Selection Upon Dilution with Water: The Fascinating Case of Liquid Ethylene Glycol Studied via Molecular Dynamics Simulations, A. Gaur, and S. Balasubramanian, ChemistryOpen 12, e202200132 (2023).
Liquid ethylene glycol: prediction of physical properties, conformer population and interfacial enrichment with a refined non-polarizable force field. A. Gaur, and S. Balasubramanian, Physical Chemistry Chemical Physics, 24, 10985-10992 (2022).
