Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals

Journal of Chemical Physics

Volumn 122, Issue 21, 2005, Pages

  Iftimie, Radu ^a,c   Tuckerman, Mark E ^b  

^a NEW YORK UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

^c UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTIVITY COEFFICIENTS; PERCHLORATE SOLUTIONS; REVERSE MONTE CARLO (RMC) APPROACH; WANNIER ORBITALS;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CORRELATION METHODS; ELECTROMAGNETIC FIELDS; FOURIER TRANSFORMS; HYDROGEN BONDS; LIGHT ABSORPTION; LIGHT POLARIZATION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PERMITTIVITY; SOLUTIONS; SOLVENTS;

INFRARED SPECTROSCOPY;

EID: 21344463068     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1908950     Document Type: Article

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