Near-infrared (NIR) spectroscopy involves the spectral region of 12 500− 4000 cm− 1 (800−
2500 nm). This is the region where bands due to electronic transitions as well as those due …

The bond dissociation energy (D 0) of the water dimer is determined by using state-to-state
vibrational predissociation measurements following excitation of the bound OH stretch …

The nature of the water vapour continuum absorption and the possible contribution of water
dimers (WD) to this phenomenon have been a matter of debate for many years. The current …

The fluorescent N-doped carbon dots (N-CDs) obtained from C3N4 emit strong blue
fluorescence, which is stable with different ionic strengths and time. The fluorescence …

We evaluate the performance of ten functionals (B3LYP, M05, M05‐2X, M06, M06‐2X,
B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets …

Sulfuric acid can act as a catalyst of its own formation. We have carried out a computational
investigation on the gas-phase formation of H2SO4 by hydrolysis of SO3 involving one and …

High efficiency gasification of inferior brown coal to produce hydrogen is a research focus
and difficulty for clean utilization of coal resources. Abundant intermolecular hydrogen …

Ozone–water complexes O3···(H2O) n (n= 1–4) have been theoretically investigated using
QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …

A new partition function for water dimer in the temperature range 200–500 K was developed
by exploiting the equations of state for real water vapor, liquid water, and ice, and …

The hardness and virtual incompressibility of diamond allow it to be used in high-pressure
anvil cell. Here we report a new way to generate static pressure by encapsulating single …