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Chemical Theory and Modelling Group
ChimieParisTech - PSL University
Latest Publications
Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Di
DOI: 10.1021/jacs.9b12464 Journal of the American Chemical Society Due to the great potential expressed by an anticancer drug candidate...
Electron Storage System Based on a Two-Way Inversion of Redox Potentials
DOI: 10.1021/jacs.9b12762 ACS Publications Molecular-level multielectron handling toward electrical storage is a worthwhile approach to...
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on char
DOI: 10.1002/jcc.26170 Journal of Computational Chemistry In this paper we present the implementation and benchmarking of a Time...
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