Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in sellmann-type nitrogenase model complexes

Chemistry - A European Journal

Volumn 11, Issue 2, 2005, Pages 574-583

  Kirchner, Barbara ^a   Reiher, Markus ^a   Hille, Andreas ^b,d   Hutter, Jürg ^c   Hess, Bernd A ^a  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c UNIVERSITY OF ZURICH   (Switzerland)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Density functional calculations; Iron; Molecular dynamics; Nitrogen fixation; Sulfur

Indexed keywords

DISSOCIATION; HYDROGEN; MATHEMATICAL MODELS; MONTE CARLO METHODS; NITROGEN; REACTION KINETICS; REDUCTION;

CAR-PARRINELLO SIMULATION TECHNIQUES; NITROGEN FIXATIONS; NITROGENASE; REDUCTION REACTIONS;

MOLECULAR DYNAMICS;

ACID; CHELATE; HYDROGEN; LIGAND; METAL; NITROGEN; NITROGENASE; PHOSPHORUS DERIVATIVE; REDUCING AGENT;

ARTICLE; ATOM; CHELATION; DISSOCIATION; LOW TEMPERATURE; MOLECULAR DYNAMICS; MOLECULAR MODEL; NITROGEN FIXATION; REACTION ANALYSIS; REDUCTION; SIMULATION; SOLUBILITY; THEORETICAL STUDY;

HYDROGEN; INDICATORS AND REAGENTS; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; NITROGEN; NITROGEN FIXATION; NITROGENASE; OXIDATION-REDUCTION; THERMODYNAMICS;

EID: 12444284869     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400709     Document Type: Article

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