Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution
作者： Vincenzo Barone , Roberto Improta , Nadia Rega
DOI: 10.1021/AR7002144
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摘要: … states by first principle quantum mechanical approaches, we focus on the treatment of environmental effects by means of mixed discrete-continuum solvent models and on effective …
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