Latest Publications

Modeling Photonastic Materials: A First Computational Study

Journal of Chemical Theory and Computation DOI: 10.1021/acs.jctc.0c00762 Photonastic materials present a directional and repeatable...

A DFT Protocol for the Prediction of 31P NMR Chemical Shifts of Phosphine Ligands in First-Row Trans

Organometallics DOI: 10.1021/acs.organomet.0c00309 While 31P NMR is a major technique to characterize phosphine-ligated transition-metal...

Electronic coupling in the reduced state lies at the origin of color changes of ommochromes

Dyes and Pigments DOI: 10.1016/j.dyepig.2020.108661 In the colorful world of pigments and dyes, the chemical reduction of chromophores...

An electron density based analysis to establish the electronic adiabaticity of proton coupled electr

DOI:10.1002/jcc.26224 Journal of Computational Chemistry Electrons and protons are the main actors in play in proton coupled electron...

General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules

Journal of Chemical Theory and Computation DOI: 10.1021/acs.jctc.0c00296 We present a new formula and implementation for a descriptor...

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...

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...

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...

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...

Chemical Theory and Modelling Group