Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities.

137 , 138 As shown in Figure 10 for the example reaction of molecular hydrogen association at the cobalt center in HCo(CO) 3 , relatively simple Hessian update schemes combined with MD simulations using the RPH model enable accurate approximation of α( T ), even for reactions in which recrossing is quite significant.

also in 5,695 other papers