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Chemical Theory and Modelling Group
PSL University - Chimie ParisTech
Latest Publications
Toward the Mechanistic Understanding of the Additives’ Role on Ammonium Nitrate Decomposition: Calci
DOI: 10.1021/acsomega.9b03964 Journal of the American Chemical Society The reaction mechanism involved in the decomposition of ammonium...
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...
A Comparative Investigation of the Role of the Anchoring Group on Perylene Monoimide Dyes in NiO‐Bas
DOI: 10.1002/cssc.201903182 Chemistry-Sustainability-Energy-Materials The anchoring group of a sensitizer may strongly affect the overall...
Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayer for High-Performanc
DOI: 10.1021/acsami.9b18034 American Chemical Society The family of organic-inorganic hybrid perovskite (OIHPs) materials is one of the...
Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study
DOI: 10.1021/acsomega.9b02819 American Chemical Society Here, we have studied, with a combined experimental and computational approach,...
H2 Dissociation and Water Evolution on Silver-Decorated CeO2(111): a Hybrid Density Functional Theor
DOI: 10.1021/acs.jpcc.9b06805 The Journal of Physical Chemistry C 2019 We present a theoretical investigation of the reactivity of both a...
A Ru(II) Polypyridyl Complex Bearing Aldehyde Functions as a Versatile Synthetic Precursor for Long-
DOI: 10.1016/j.bmc.2019.05.011 Bioorganic & Medicinal Chemistry The use of Photodynamic Therapy (PDT) for the treatment of several kinds...
In silico investigation of the aggregation-caused quenching: the "tolane-based molecule" c
DOI: 10.1002/cptc.201900117 ChemPhotoChem A tolane‐based molecule, the 4‐fluorophenyl 4‐((4‐(octyloxy)phenyl)ethynyl)‐benzoate (FOEB),...
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