2 papers
physics.chem-ph2018
Empirical corrections and pair interaction energies in the fragment molecular orbital method
Dmitri G. Fedorov, Jimmy C. Kromann, Jan H. Jensen
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to…
physics.chem-ph2017
Guiding Chemical Synthesis: Computational Prediction of the Regioselectivity of CH Functionalization
Jan H. Jensen
We will develop a computational method (RegioSQM) for predicting the regioselectivity of CH functionalization reactions that can be used by synthetic chemists who are not experts i…