Photoelectron Spectra of Aqueous Solutions from First Principles

Journal of the American Chemical Society

Volumn 138, Issue 22, 2016, Pages 6912-6915

  Gaiduk, Alex P ^a   Govoni, Marco ^a,b   Seidel, Robert ^c   Skone, Jonathan H ^a   Winter, Bernd ^c   Galli, Giulia ^a,b  

^a UNIVERSITY OF CHICAGO   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c HAHN MEITNER INSTITUT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; ELECTRONIC PROPERTIES; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTONS; SOLUTIONS; WAVE FUNCTIONS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; COMPUTATIONAL PROTOCOLS; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; HYBRID FUNCTIONALS; MANY BODY PERTURBATION THEORY; PEAK INTENSITY; PHOTOELECTRON SPECTRUM;

CALCULATIONS;

ELECTROLYTE; SODIUM CHLORIDE; SOLVENT;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; COMPUTATIONAL FLUID DYNAMICS; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; ELECTRON; ENERGY; HYBRID; MEASUREMENT; MOLECULAR DYNAMICS; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 84974574054     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.6b00225     Document Type: Article

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