Interactive chemical reactivity exploration.

Studying chemical reactivity in a virtual environment.

Chemical reactivity of a set of reactants is determined by its potential (electronic) energy (hyper)surface. The high dimensionality of this surface renders it difficult to efficiently explore reactivity in a large reactive system. Exhaustive sampling techniques and search algorithms are not straightforward to employ as it is not clear which explored path will eventually produce the minimum ene...

The Chemical Reactivity of Lunar Dust Relevant to Human Exploration of the Moon

Relationship between topological indices and thermodynamic properties and of the monocarboxylic acids applications in QSPR

Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. One of the useful indic...

An autonomous organic reaction search engine for chemical reactivity

The exploration of chemical space for new reactivity, reactions and molecules is limited by the need for separate work-up-separation steps searching for molecules rather than reactivity. Herein we present a system that can autonomously evaluate chemical reactivity within a network of 64 possible reaction combinations and aims for new reactivity, rather than a predefined set of targets. The robo...

Prospective Exploration of Synthetically Feasible, Medicinally Relevant Chemical Space

We describe a novel approach to direct the exploration of chemical space in an effort to balance synthetic accessibility and medicinal relevancy prior to experimental work. Reaction transforms containing empirical reactivity and compatibility information are dynamically assembled into reaction sequences (vProtocols) utilizing commercially available starting material feedstock. These vProtocols ...