[K202-3vn] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-3vn-02] Relativistic DFT Calculations for Concentration Changes in Heavy-Element Chemical Shifts

^○Yoshimitsu Asakura¹, Daisuke Kuwahara¹, Naoya Nakagawa¹ (1. The University of Electro-Communications)

[Lang.] Japanese

Keywords:Relativistic Density Functional Theory, NMR Chemical Shifts, Spin–orbit interaction, Heavy-atom effect on the heavy-atom shielding, Hydration Structure