Topological analyses of time-dependent electronic structures: Application to electron-transfers in methionine enkephalin

Journal of Molecular Modeling

Volumn 20, Issue 8, 2014, Pages

  Pilmé, Julien ^a,b   Luppi, Eleonora ^a,b   Bergès, Jacqueline ^a,b   Houée Lévin, Chantal ^c   De La Lande, Aurélien ^c  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b CNRS   (France)

^c UNIVERSITÉ PARIS SUD   (France)

Author keywords

Atoms in molecules; Constrained DFT; Electron density currents; Electron transfer; ELF; Enkephalins; Time dependent DFT; Topological analysis

Indexed keywords

METENKEPHALIN; METHIONINE; TYROSINE;

AMINO TERMINAL SEQUENCE; ARTICLE; CARBOXY TERMINAL SEQUENCE; CONCEPTUAL FRAMEWORK; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; MOLECULAR ELECTRONICS; PRIORITY JOURNAL; RADIOLYSIS; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; TIME;

ELECTRONS; ENKEPHALIN, METHIONINE; MODELS, MOLECULAR; TIME FACTORS;

EID: 84904530301     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2368-4     Document Type: Article

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