Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles

Journal of Physical Chemistry B

Volumn 119, Issue 30, 2015, Pages 9651-9660

  Opalka, Daniel ^a   Pham, Tuan Anh ^b   Sprik, Michiel ^c   Galli, Giulia ^d  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; EIGENVALUES AND EIGENFUNCTIONS; IONIZATION; IONIZATION OF GASES; IONIZATION OF LIQUIDS; IONIZATION POTENTIAL; PERTURBATION TECHNIQUES; PHENOLS; PHOTOELECTRON SPECTROSCOPY;

ELECTRONIC ENERGY LEVELS; ELECTRONIC LONE PAIRS; GENERALIZED GRADIENT APPROXIMATIONS; INTENSITY PATTERNS; MANY BODY PERTURBATION THEORY; PHOTOIONIZATION THRESHOLD; STANDARD HYDROGEN ELECTRODES; VALENCE-BAND MAXIMUMS;

DENSITY FUNCTIONAL THEORY;

EID: 84938266803     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b04189     Document Type: Article

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