It is a highly desirable but difficult task to predict the molecular fluorescence quantum
efficiency from first principles. The molecule in the excited state can undergo spontaneous …

Calculations of the vibronic structure in electronic spectra of large organic molecules based
on density functional methods are presented. The geometries of the excited states are …

The Duschinsky effect has been shown to be significant in spectroscopy and dynamics of
molecules that involve the π− π* transitions. In this paper, we present a derivation of exact …

Nonconjugated and nonaromatic heteroatoms‐based structures are discovered with visible
emission at clustering state, namely clusteroluminogens (CLgens). Such kind of …

The dissociation dynamics of two acetone isotopomers ([D0]‐and [D6] acetone) after 93 kcal
mol− 1 (307 nm) excitation to the S1 (n, π*) state have been investigated using femtosecond …

We present a hybrid Car–Parrinello quantum mechanical/molecular mechanical (QM/MM)
approach that is capable of treating the dynamics of molecular systems in electronically …

Monomers of pyruvic acid (PA) isolated in cryogenic argon and nitrogen matrixes were
characterized by mid-and near-infrared spectroscopy. Interpretation of the experiments was …

The molecular structure of pyruvic acid was investigated by matrix isolation FTIR
spectroscopy, density functional theory (DFT), and ab initio calculations performed at the …

Cross sections for photoabsorption of NH 3, NH 2 D, NHD 2, and ND 3 in the spectral region
140-220 nm were determined at~ 298 K using synchrotron radiation. Absorption spectra of …

The sequential Monte Carlo quantum mechanics methodology is used to obtain the solvent
effects on the Stokes shift of acetone in water. One of the great advantages of this …