Stereoselective Catalytic Synthesis of Alkynylated Phosphaethenes Leading to Activation‐Free Gold Catalysis
Sign Up to like & getrecommendations! Published in 2017 at "European Journal of Organic Chemistry"
DOI: 10.1002/ejoc.201701259
Abstract: The π-accepting property of alkene-like phosphaethenes (-P=C read more here.
Keywords: alkynylated phosphaethenes; synthesis alkynylated; gold; activation free ... See more keywords
Activation free energies for formation and dissociation of N–N, C–C, and C–H bonds in a Na–Ga melt
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110366
Abstract: Abstract Bonding energies of N–N, C–C, and C–H in Na–Ga melts and C–H in Ga melts were investigated using first-principles calculations. Activation free energies for formation and dissociation of the above bonds were estimated via… read more here.
Keywords: formation dissociation; dissociation bonds; energies formation; free energies ... See more keywords
Rapid and Accurate Estimation of Activation Free Energy in Hydrogen Atom Transfer-Based C–H Activation Reactions: From Empirical Model to Artificial Neural Networks
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c03252
Abstract: A well-performing machine learning (ML) model is obtained by using proper descriptors and artificial neural network (ANN) algorithms, which can quickly and accurately predict activation free energy in hydrogen atom transfer (HAT)-based sp3 C–H activation.… read more here.
Keywords: activation free; free energy; model; artificial neural ... See more keywords