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...
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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
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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