Geometry optimization of molecular structures in solution by the polarizable continuum model
作者： Vincenzo Barone , Maurizio Cossi , Jacopo Tomasi
DOI: 10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W
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摘要: … of molecular energies and properties in solution, re- … offered by G94 for geometry optimizations, locations of first-order … other researchers in the field through standard quantum chemical …
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