Correction to “Intermolecular Hydrogen Bonding Tunes Vibronic Coupling in Heptazine Complexes”

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Combined electrostatics and hydrogen bonding determine intermolecular interactions between polyphosphoinositides.

Membrane lipids are active contributors to cell function as key mediators in signaling pathways controlling cell functions including inflammation, apoptosis, migration, and proliferation. Recent work on multimolecular lipid structures suggests a critical role for lipid organization in regulating the function of both lipids and proteins. Of particular interest in this context are the polyphospho...

Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction.

The spontaneous and collision-assisted hydrogen-atom abstracting reaction (HA) dynamics of triplet benzil are investigated through the combination of transient absorption spectroscopy with TD-DFT calculations. HA dynamics exhibit a remarkable dependence on the hydrogen donor properties. The effects of the triplet-state hydrogen bonding on the reaction dynamics are illustrated. In particular, it...

Intermolecular exciton coupling and vibronic effects in solid-state circular dichroism: a case study.

The electronic circular dichroism (CD) spectrum of the sesquiterpenoid 1β,10β-epoxydesacetoxymatricarin (1) measured in the microcrystalline solid state differs from the solution one in the appearance of a pronounced vibrational fine structure in the long-wavelength region (n-π* enone transition) and of a new moderately intense band in the π-π* region. TDDFT CD calculations were run on input st...

Vibronic coupling in cyclopentadienyl radical: a method for calculation of vibronic coupling constant and vibronic coupling density analysis.

A method of calculation of vibronic or electron-phonon coupling constant is presented for a Jahn-Teller molecule, cyclopentadienyl radical. It is pointed out that symmetry breaking at degenerate point and violation of Hellmann-Feynman theorem occur in the calculations based on a single Slater determinant. In order to overcome these difficulties, the electronic wave functions are calculated usin...