The mechanism of carbon particulate (soot) inception has been a subject of numerous
studies and debates. The article begins with a critical review of prior proposals, proceeds to …

We present a hypothesis that autoxidation (inter-and intramolecular hydrogen abstraction by
peroxy radicals) plays an important role in the oxidation of organic compounds in the …

We carried out an extensive survey of wave function and DFT methods to test their accuracy
on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built …

We have quantified the effects of approximations usually made even in accurate CCSD
(T)/CBS calculations of noncovalent interactions, often considered as the “gold standard” of …

Following up on an earlier preliminary communication (Kozuch and Martin, Phys. Chem.
Chem. Phys. 2011, 13, 20104), we report here in detail on an extensive search for the most …

Multimetallic catalysts exhibit great potential in the activation and catalytic transformation of
small molecules. The polarized metal–metal bonds have been gradually recognized to …

This work assesses different computational strategies for predicting structures and Gibb's
free energies of reaction of atmospheric prenucleation clusters. The performance of 22 …

Our ability to understand and simulate the reactions catalyzed by iron depends strongly on
our ability to predict the relative energetics of spin states. In this work, we studied the …

The detection of benzene in Titan's atmosphere led to the emergence of polycyclic aromatic
hydrocarbons (PAHs) as potential nucleation agents triggering the growth of Titan's orange …

A diverse set of 100 chalcogen-bonded complexes comprising neutral, cationic, anionic,
divalent, and double bonded chalcogens has been investigated using ωB97X-D/aug-cc …