In the past decade, computational tools have become integral to catalyst design. They
continue to offer significant support to experimental organic synthesis and catalysis …

The prediction of reaction selectivity is a challenging task for computational chemistry, not
only because many molecules adopt multiple conformations but also due to the exponential …

Automated methods for molecular design navigate chemical space by ranking candidate
compounds against predefined, numerical design metrics. To date, metrics for …

This paper reviews some of our developments in algorithmic graph theory, with some
applications in physical chemistry and catalysis. Two levels of granularity in the topological …

Some of our recent developments and applications of algorithmic graph theory for extracting
the physical and chemical properties of materials from molecular dynamics simulations are …

Ice clouds in the upper troposphere are crucial for regulating Earth's climate by affecting
stratospheric humidity and the global radiative balance. A key aspect of cloud formation is …