June - 2018

A range-separated double-hybrid functional from nonempirical constraints

Journal of the Chemical Theory and Computation 2018 DOI: 10.1021/acs.jctc.8b00261 On the basis of our previous developments in the field...

Accuracy of TD-DFT Geometries: A Fresh Look

Journal of Chemical Theory and Computation 2018 DOI: 10.1021/acs.jctc.8b00311 We benchmark a panel of 48 DFT exchange–correlation...

Chemical Theory and Modelling Group