We carried out an observational search for the recently discovered molecule H 2 NC, and its
more stable isomer H 2 CN, toward eight cold dense clouds (L1544, L134N, TMC-2, Lupus …

We report the first identification in space of H 2 NC, a high-energy isomer of H 2 CN that has
been largely ignored in chemical and astrochemical studies. The observation of various …

HCN is a key ingredient for synthesizing biomolecules such as nucleobases and amino
acids. We calculate 42 reaction rate coefficients directly involved with or in competition with …

We have investigated the polyoxides HOOH, HOOOH, HOOOOH, and HOOO employing the
CCSD (T) methodology, and the correlation consistent basis sets. For all molecules, we …

We report a computational study of the mechanism and determination of the rate constants
of the Fe+ CO2→ FeO+ CO reaction, in the 1000–3000 K temperature range, at the CCSD …

The rearrangement reactions of energized CCCB and CCCAl have been studied by means
of quantum mechanical electronic structure calculations. Potential barriers were determined …

Direct dynamics simulations were performed to understand the mechanisms of the N (4 S)+
CH 3 reaction on both the triplet and singlet potential energy surfaces using the B3LYP/6-31 …

The complex doublet potential energy surface for the ion− molecule reaction of HCN+ with
C2H4 is investigated at the B3LYP/6-311G (d, p) and CCSD (T)/6-311++ G (3df, 2pd)(single …

Extensive electronic structure calculations have been performed to understand the reaction
mechanisms of the N (4 S, 2 D)+ CH 3 reaction using ab initio multi-configurational methods …

Neste estudo, parâmetros estruturais, energéticos e da frequências vibracionais para os
estados X 3&# 931;-e A 3II do radical CNN e X 2II das espécies iônicas CNN+ e CNN-foram …