Combustion2.zip - Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel,2020-11-17 22:31:50,下载1次
Combustion.zip - To obtain the H/C/O compound data required to extend the hydrocarbon-training set, DFT calculations were performed on the following systems: (a) dissociation energies for various bonds containing carbon, oxygen, and hydrogen. The ground state structure was obtained through full geometry optimization. Dissociation curves were calculated by constraining only the bond length of interest and re-optimization of the remaining internal coordinates. Optimization was also performed for the various angles and torsions associated with C/H/O interactions.,2020-11-17 22:01:32,下载0次