The virtual‐reality framework AVATAR (Advanced Virtual Approach to Topological Analysis
of Reactivity) for the immersive exploration of potential‐energy landscapes is presented …

Ring-puckering motion in 12 flexible cyclic molecules is investigated by calculation and
analysis of two-dimensional potential-energy surfaces (PESs) using the so-called ring …

Cyanoacetaldehyde (NC–CH2CH═ O) is considered, together with guanidine and urea, as
a precursor of the pyrimidine bases cytosine and uracil. Although it has not yet been …

Thermal rate coefficients for the astrochemical reaction C+ CH+→ C2++ H were computed in
the temperature range 20–300 K by using novel rate theory based on ring polymer …

Potential energy surfaces (PESs) for use in dynamics calculations of few-atom reactive
systems are commonly modeled as functional forms fitting or interpolating a set of ab initio …

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation
shows how chemical concepts relate to their physical counterparts and can be effectively …

The quercetin molecule is known to be an effective pharmaceutical compound of a plant
origin. Its chemical structure represents two aromatic A and B rings linked through the C ring …

We discuss the implementation of a computer program for accurate calculation of the
kinetics of chemical reactions integrated in the user-friendly, multi-purpose Virtual …

We discuss the design and implementation of StarRate, a modern-Fortran program for the
calculation of chemical kinetics coupled to anharmonic vibrational perturbative treatments …

A quasiclassical trajectory study of the kinetics of the title astrochemical reaction in a range
of temperatures varying from 5 to 1000 K (corresponding to both the outer and the inner …