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Chemical Theory and Modelling Group
PSL University - Chimie ParisTech
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Latest Publications
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...
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