Latest Publications

Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency

DOI: 10.1002/qua.26233 International Journal of Quantum Chemistry DH‐SVPD is a tailored atomic basis set originally developed to enhance ...

Analytical calculation of the solvent‐accessible surface area and its nuclear gradients by stereogra

DOI: 10.1002/jcc.26191 Journal of Computational Chemistry In this article, we explore an alternative to the analytical Gauss–Bonnet appro...

Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for P

DOI: 10.1021/jacs.9b13620 Journal of the American Chemical Society The utilization of photodynamic therapy (PDT) for the treatment of var...

Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic

DOI: 10.1002/qua.26193 International journal of Quantum chemistry We investigate here the lowest‐energy (spin‐conserving) excitation ener...

Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a

DOI:10.1039/C9CP06590C Physical Chemistry Chemical Physics A dithienylethene (DTE) photochromic compound functionalized by ureidopyrimidi...

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 n...

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 p...

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 s...

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 Dependen...

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...

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Chemical Theory and Modelling Group

PSL University - Chimie ParisTech