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Chemical Theory and Modelling Group
PSL University - Chimie ParisTech
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Latest Publications
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in trans
The Journal of Chemical Physics 2018 DOI: 10.1063/1.5019641 The computationally assisted, accelerated design of inorganic functional...
How are the charge transfer descriptors affected by the quality of the underpinning electronic densi
Journal of Computational Chemistry 2018 DOI: 10.1002/jcc.25144 pdf With the aim of investigating qualitatively and quantitatively the...
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