Theoretical study on ionization process in aqueous solution

Dielectric Properties of Organic Solvents from Non-Polarizable Molecular Dynamics Simulation with Electronic Continuum Model and Density Functional Theory

(2011) Sanghun Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Energy Levels and Redox Properties of Aqueous Mn2+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

(2010) Jan Moens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)32+/3+and Ru(H2O)62+/3+from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation

(2009) Robert Seidel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution

(2008) Barbara Jagoda-Cwiklik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of Temperature and Solvent Dependence of the Free-Energy Surface of the Intramolecular Electron-Transfer Based on the RISM-SCF Theory:  Application to the 1,3-Dinitrobenzene Radical Anion in Acetonitrile and Methanol†

(2007) Norio Yoshida et al.   JOURNAL OF PHYSICAL CHEMISTRY B