Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models

Jiang, T; Simko, S; Bulo, RE

Jiang, T (reprint author), Ecole Normale Super Lyon, Lab Chim, 46 Allee Italie, F-69007 Lyon, France.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018; 14 (8): 3943

Abstract

In recent years, quantum mechanical/molecular mechanical (QM/MM) methods have emerged that are designed specifically for chemical reactions in water. ......

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