scholarly journals Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches

2020 ◽  
Vol 16 (10) ◽  
pp. 6726-6734 ◽  
Author(s):  
Antoine Jay ◽  
Christophe Huet ◽  
Nicolas Salles ◽  
Miha Gunde ◽  
Layla Martin-Samos ◽  
...  
Keyword(s):  
Transition States ◽  
Reaction Pathways

scholarly journals Hydrogen Molecule Interaction with CpCr(CO)3 Catalyst

2012 ◽  
Vol 7 (2) ◽  
pp. 21-26
Author(s):  
T. Spataru ◽  
F. Fernandez
Keyword(s):  
Hydrogen Molecule ◽  
Transition States ◽  
Reaction Pathways ◽  
Basis Sets ◽  
Free Energies ◽  
Energy Barriers ◽  
Molecule Interaction ◽  
Good Agreement

The hydrogen molecule interaction with CpCr(CO)3 catalyst has been studied using the B3LYP, B86 functionals and the 6-311++G**, LACV3P basis sets. The best results in the testing calculations of the analyzed reaction have been obtained by using the B86/6-311++G** DFT version giving quite good agreement between experimental and theoretical calculated enthalpies. The dispersion corrected DFT Grimme’s and Head-Gordon and coworkers’functionals have been attempted without any improvement of the results. The free energies of the initial reactants, transition states, intermediate compounds and fi nal products of the typical six-ring bond modifi cation mechanism have been calculated. The energy barriers of the reaction pathways are too high in the DFT approximation.

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

2015 ◽  
Vol 11 (6) ◽  
pp. 2517-2524 ◽  
Author(s):  
Malte Döntgen ◽  
Marie-Dominique Przybylski-Freund ◽  
Leif C. Kröger ◽  
Wassja A. Kopp ◽  
Ahmed E. Ismail ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rate Constants ◽  
Transition States ◽  
Reaction Pathways ◽  
Reactive Molecular Dynamics ◽  
Automated Discovery ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document