Expedited analysis of DFT outputs: Introducing moanalyzer

Journal of Computational Chemistry

Volumn 33, Issue 27, 2012, Pages 2180-2185

  Delgado Jaime, Mario Ulises ^a,b   Debeer, Serena ^a,b  

^a Cornell University ^*  (United States)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

DFT; Matlab; ORCA; X ray absorption spectroscopy; X ray emission spectroscopy

Indexed keywords

DFT; ORCA; POPULATION ANALYSIS; X RAY EMISSION SPECTROSCOPY; X-RAY EMISSION;

DENSITY FUNCTIONAL THEORY; ELECTROMAGNETIC WAVE EMISSION; EMISSION SPECTROSCOPY; MOLECULAR ORBITALS; X RAY ABSORPTION SPECTROSCOPY; X RAY SCATTERING;

MATLAB;

ALGORITHM; ARTICLE; COMPUTER PROGRAM; QUANTUM THEORY; SPECTROMETRY; X RAY ABSORPTION SPECTROSCOPY;

ALGORITHMS; QUANTUM THEORY; SOFTWARE; SPECTROMETRY, X-RAY EMISSION; X-RAY ABSORPTION SPECTROSCOPY;

EID: 84866733803     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23028     Document Type: Article

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