The structure and anion recognition dynamics between calix [4] pyrroles and azide (N3–)
anions in the form of its TBA+ and Na+ salts were investigated in dimethyl sulfoxide …

Ultrafast molecular dynamics are frequently extracted from two-dimensional (2D) spectra via
the center line slope (CLS) method. The CLS method depends on the accurate …

Computational protocols for the simulation of two-dimensional infrared (2D IR) spectroscopy
usually rely on vibrational exciton models which require an empirical parameterization …

Elucidating the relationship between metal–ligand interactions and the associated
conformational change of the ligand is critical for understanding the separation of …

Two-dimensional infrared spectroscopy (2DIR) was applied to phylloquinone (PhQ), an
important biological cofactor, to elucidate the impact of hydrogen bonding on the ultrafast …

Vibrational exciton models are widely used for the simulation of biomolecular vibrational
spectra, in particular of two-dimensional infrared (2D-IR) spectra. The parameters entering …

We recently reported the presence of strong, local electrostatic fields in the secondary
coordination sphere of a phosphinimine-decorated CuI complex,[(P3tren) CuI]+(1). Here, we …