[A26-3pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[A26-3pm-04] Constrained Density Functional Theory Molecular Dynamics Simulation of Deprotonation in Aqueous Silicic Acid

^○Joutsuka Tatsuya¹ (1. Ibaraki University)

[Lang.] Japanese

Keywords:Constrained Density Functional Theory, Molecular Dynamics, Proton Transfer, Rection Coordinate, Free Energy