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physics.chem-ph2026
Bicarbonate/carbonic acid equilibria in aqueous solutions: Conformational Dynamics, Ion-Pair Speciation, and Free Energy Landscapes from Ab Initio Molecular Dynamics and Metadynamics
Prabhat Prakash, Karnamohit Ranka, Frances A. Houle +1
Carbonic acid (H2CO3) is connected with the dissolved CO2 and bicarbonate (HCO3-) equilibria in aqueous solutions. Its two elementary reactions in water, acid dissociation and dehy…
physics.chem-ph2025★ 1 cited
How individual vs shared coordination governs the degree of correlation in rotational vs residence times in a high-viscosity lithium electrolyte
Vinay Thakur, Prabhat Prakash, Raghavan Ranganathan
Commercially used carbonate-based electrolytes in lithium-ion batteries are susceptible to many challenges, including flammability, volatility, and lower thermal stability. Solvate…