Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy

Xin, X; Niu, X; Liu, WQ; Wang, DY

Wang, DY (corresponding author), Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Shandong, Peoples R China.

CHEMPHYSCHEM, 2020; 21 (8): 762

Abstract

We present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics ......

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