The past few years have seen a particularly rich period in the development of the explicitly
correlated R12 theories of electron correlation. These theories bypass the slow convergence …

In this paper, the effect of alkyl substitution at the hydrogen bond acceptor and its chain
length on the strength and nature of hydrogen bonding is presented. In the present study we …

In this work the hydrogen bonded complexes of diethyl ether (DEE) and diethyl sulfide (DES)
with p-cresol (p-CR) were investigated. Only one conformer of the p-CR· DEE complex and …

Many of the radical–molecule reactions are nonelementary reactions with negative
activation energies, which usually proceed through two steps. They exist extensively in the …

The potential energy surface of C 2 H 2 O 2 for HCCO+ OH bimolecular reactions and the
unimolecular decomposition of hydroxyketene (HOCHdouble bondCdouble bondO) are …

Ethenol is a recently identified combustion intermediate. However, its chemistry remains
unclear. In present work, the removal reactions of ethenol by H atom are investigated. The …

We present a further interpretation of reaction class transition state theory (RC-TST)
proposed by Truong et al. for the accurate calculation of rate coefficients for reactions in a …

Abstract Evaluation of intermolecular distance and binding energy (BE) of van der Waals
complex/cluster at ab initio level of theory is computationally demanding when many …

提出反应类等键方法并用于高温燃烧机理中一类重要反应——烷基自由基β
位裂解反应的反应势垒和速率常数的精确校正计算. 通过10 种不同从头算水平对类反应中5 …

By use of a simple two-point extrapolation scheme estimating the correlation energies of the
molecules along with the basis sets specifically targeted for extrapolation, we have shown …