MD simulations of heterogeneous reduction of the tert-butyl bromide molecule

Electrochimica Acta

Volumn 55, Issue 7, 2010, Pages 2442-2450

  Ignaczak, Anna ^a   Schmickler, Wolfgang ^b  

^a UNIVERSITY OF LODZ   (Poland)

^b UNIVERSITY OF ULM   (Germany)

Author keywords

Electron transfer; Rate constant; Saddle point avoidance; Simulations; Tert butyl bromide reduction

Indexed keywords

ANDERSONS; BUTYL BROMIDE; CBR; DIFFERENT SOLVENTS; ELECTROCHEMICAL REDUCTIONS; ELECTRON TRANSFER PROCESS; ELECTRON-TRANSFER RATE CONSTANTS; EXPERIMENTAL CONDITIONS; HETEROGENEOUS REDUCTION; MD SIMULATION; MODEL HAMILTONIANS; MOLECULAR DYNAMICS SIMULATIONS; OVER POTENTIAL; QUANTUM CALCULATION; RADICAL ANIONS; REACTION PATHS; SADDLE POINT; SADDLE POINT AVOIDANCE; TRANSFER COEFFICIENT; VISCOUS SOLVENTS;

BITS; ELECTROLYTIC REDUCTION; ELECTRON TRANSITIONS; FREE RADICAL REACTIONS; FRICTION; MOLECULAR DYNAMICS; MOLECULES; REACTION KINETICS; SOLVENTS;

RATE CONSTANTS;

EID: 75949127401     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2009.12.003     Document Type: Article

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