Hybrid DFT functional-based static and molecular dynamics studies of excess electron in liquid ethylene carbonate

Journal of the Electrochemical Society

Volumn 158, Issue 4, 2011, Pages

  Yu, Jiamei ^a   Balbuena, Perla B ^a,b   Budzien, Joanne ^c   Leung, Kevin ^d  

^a TEXAS A AND M UNIVERSITY   (United States)

^b Texas AandM University   (United States)

^c FROSTBURG STATE UNIVERSITY   (United States)

^d SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; CARBONYL CARBON; ETHYLENE CARBONATE; EXCESS ELECTRONS; FUNCTIONAL DENSITY; FUNCTIONALS; HYBRID DFT; INITIAL CONFIGURATION; LI METAL; LIQUID STATE; OPTIMAL STRUCTURES; RADICAL ANIONS; STATIC AND DYNAMIC;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONS; ETHYLENE; MOLECULAR DYNAMICS; OXYGEN; STRUCTURAL OPTIMIZATION;

LIQUIDS;

EID: 79955127418     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.3545977     Document Type: Article

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