Transition path sampling of water exchange rates and mechanisms around aqueous ions

Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures

(2009) Sebastien Kerisit et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

(2009) S. Sikander Azam et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ligand Field Stabilization and Activation Energies Revisited: Molecular Modeling of the Thermodynamic and Kinetic Properties of Divalent, First-Row Aqua Complexes

(2008) Robert J. Deeth et al.   INORGANIC CHEMISTRY

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating Geochemical Reaction Pathways - Exploration of the Inner-Sphere Water Exchange Mechanism in Al(H2O)63+(aq) +nH2O with ab Initio Calculations and Molecular Dynamics

(2008) R. James Evans et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces

(2007) Sebastien Kerisit et al.   GEOCHIMICA ET COSMOCHIMICA ACTA