Additives/Salts/Anionic Properties

Binding energy, charge distribution, ESP, HOMO/LUMO, redox potential, Fukui function, dissociation energy

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Service Overview

Evaluate the regulatory effects of additives, salts, and anions on water activity, ion coordination, and interfacial reactions

Case Reference

Nature Energy: How to make changing a solvent molecule sound sophisticated? From DFT, MD to CDFT, see how theoretical calculations can elevate the quality of your papers.

Many electrolyte research papers, on the surface, seem to focus on just one thing: changing a solvent molecule. However, those that truly get published in high-level journals are rarely as simple as "I changed the molecule, so the performance is better." Rather, they demonstrate whether the authors can elevate this molecular change to a new structural concept, a new interface mechanism, and a complete, verifiable chain of theoretical calculations.

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