Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Experimental two-dimensional infrared spectra of methyl thiocyanate in water and organic solvents
JC Shirley, CR Baiz - The Journal of Chemical Physics, 2024 - pubs.aip.org
Thiocyanates, nitriles, and azides represent a versatile set of vibrational probes to measure
the structure and dynamics in biological systems. The probes are minimally perturbative, the …
the structure and dynamics in biological systems. The probes are minimally perturbative, the …
Solvation structure and dynamics of a small ion in an organic electrolyte
Organic carbonates are commonly used as electrolytes in commercial lithium-ion batteries.
A detailed interpretation of the solvation structure and dynamics of the electrolyte around …
A detailed interpretation of the solvation structure and dynamics of the electrolyte around …
Uncovering the binding nature of thiocyanate in contact ion pairs with lithium ions
Ion pair formation is a fundamental molecular process that occurs in a wide variety of
systems, including electrolytes, biological systems, and materials. In solution, the …
systems, including electrolytes, biological systems, and materials. In solution, the …