New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)
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DOI: 10.1246/bcsj.20180179
Abstract: Quantum mechanical (QM) calculations in solution is becoming a popular and useful tool in chemistry. We have developed a hybrid method between QM and reference interaction site model (RISM). To combine RISM with QM calculations,… read more here.
Keywords: method; rism; reference interaction; constrained spatial ... See more keywords