Modeling Photonastic Materials: A First Computational Study

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

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

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

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

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

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

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

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

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