An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent

Quantum effects in solute-solvent interactions, such as the many-body effect and the dipole-induced dipole, are known to be critical factors influencing the infrared spectra of species in the liquid phase. For accurate spectrum evaluation, the surrounding solvent molecules, in addition to the solute...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016, Vol.18 (1), p.7318-7333
Hauptverfasser:	Watanabe, Hiroshi C, Banno, Misa, Sakurai, Minoru
Format:	Artikel
Sprache:	eng
Schlagworte:	Diffusion Infrared Molecular dynamics Physical chemistry Quantum mechanics Reproduction Simulation Solvents
Online-Zugang:	Volltext
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