Comparison of single-ion molecular dynamics in common solvents

Li+ solvation and kinetics of Li+–BF4−/PF6− ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

(2017) Tsun-Mei Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation

(2016) Anirban Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

(2016) Mangesh I. Chaudhari et al.   Journal of Chemical Theory and Computation

Neutron Scattering Studies of the Hydration Structure of Li+

(2015) P. E. Mason et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations

(2014) Harsha V. R. Annapureddy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational studies of water exchange around aqueous Li+ with polarizable potential models

(2013) Liem X. Dang et al.   JOURNAL OF CHEMICAL PHYSICS

Pairing of 1-hexyl-3-methylimidazolium and tetrafluoroborate ions in n-pentanol

(2012) P. Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Mechanism of Specific Ion Interactions between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study

(2012) Harsha V. R. Annapureddy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Generalizations of the Fuoss approximation for ion pairing

(2011) P. Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations

(2011) Todd M. Alam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS