scholarly journals An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants

2021 ◽  
Author(s):  
Gunnar Schmitz ◽  
Özlem Yönder ◽  
Bastian Schnieder ◽  
Rochus Schmid ◽  
Christof Hättig
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Elementary Reactions ◽  
Quantum Chemical Methods ◽  
Reaction Constants

scholarly journals A quantum chemical study on gas phase decomposition pathways of triethylgallane (TEG, Ga(C2H5)3) and tert-butylphosphine (TBP, PH2(t-C4H9)) under MOVPE conditions

2014 ◽  
Vol 16 (32) ◽  
pp. 17018-17029 ◽  
Author(s):  
Andreas Stegmüller ◽  
Phil Rosenow ◽  
Ralf Tonner
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Phase Decomposition ◽  
Chemical Methods ◽  
Decomposition Products ◽  
Elementary Reactions ◽  
Quantum Chemical Methods ◽  
Precursor Molecules

Gas phase decomposition products of MOVPE precursor molecules TEG and TBP were identified via thermodynamic and kinetic data from a catalogue of 61 elementary reactions as calculated by quantum chemical methods.

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