Mechanism and Modelling Group UNSW
@MechModelUNSW
Using #compchem to predict molecular properties, reaction mechanisms etc. @UNSW. Led by Junming Ho, account run by group.
Mechanism and Modelling Group UNSW reposted
Computational chemists at UNSW showed that basis set superposition errors (BSSE) mask the benefits of charge embedding in many body expansions. When BSSE is removed, charge embedding significantly accelerates convergence. @MechModelUNSW @UNSWScience go.acs.org/bca
Mechanism and Modelling Group UNSW reposted
Reliable Prediction of C–F bond dissociation energies in PFAS. Researchers @MechModelUNSW find significant errors in popular DFT methods with the degree of fluorination and the size of the molecule. go.acs.org/6lx
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