Although there is a long history behind the idea of chemical structure, this is a key concept
that continues to challenge chemists. Chemical structure is fundamental to understanding …

When assessing the similarity between two isomers whose atoms are ordered identically,
one typically translates and rotates their Cartesian coordinates for best alignment and …

Nanoalloys have been investigated for a wide range of applications, however, our atomistic
understanding of the physical-chemistry properties is still far from complete as quantum-size …

We have developed an evolutionary algorithm (EA) for the global minimum search of
molecular clusters. The EA is able to discover all the putative global minima of water clusters …

Chemical kinetics plays a fundamental role in the understanding and modeling of
tropospheric chemical processes, one of the most important being the atmospheric …

The prediction of transition state (TS) geometries is crucial for the discovery of reaction
mechanisms and calculation of accurate rate constants via TS theory (TST). The existence of …

In this work, we explore the possibility of using computationally inexpensive electronic
structure methods, such as semiempirical and DFTB calculations, for the search of the global …

In catalysis, an accurate structural elucidation of molecules, atomic clusters, nanoparticles
and solid surfaces is required to understand chemical processes. Therefore, an efficient and …

Experimental work on the OH‐initiated oxidation reactions of fluorotelomer aldehydes
(FTALs) strongly suggests that the respective rate coefficients do not depend on the size of …

When handling metallic centers of higher coordination numbers, one is commonly deluded
with the presumption that any assembled metal complex geometry (including a …