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Chemical Theory and Modelling Group

PSL University - Chimie ParisTech

Latest Publications

Increasing the Cytotoxicity of Ru(II) Polypyridyl Complexes by Tuning the Electronic Structure of Di

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

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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