Discovering chemistry from large databases

Using our recently developed inorganic discovery toolkit, molSimplify code, candidate molecules were obtained from the ChEMBL-19 database (> 1M molecules) to address a critical outstanding challenge in materials science. These databases of bioactive organic molecules are typically employed for discovery of therapeutic drug-like molecules; we instead demonstrated their power as a tool to discover design rules for inorganic complexes while maintaining realism (i.e., stable, synthetically accessible substituents) and providing diversity in functional groups. Indium phosphide quantum dots (QDs) represent promising alternatives to more toxic CdSe-based QDs, but InP QD production lags behind other QD materials due to limited understanding of how to tune InP QD growth. We carried out a first-principles computational screening approach to identify design strategies for the chemistry of In carboxylate precursors to tune the kinetics of elementary steps in InP QD growth.  We identified diverse indium precursor candidates (> 200), and discovered chemical functionalizations that can tune In-O bond cleavage energetics, which can be a useful proxy for In-P bond formation energetics in InP QD synthesis. Our simulations suggested that weak carboxylate oxygen nucleophiles lower activation energies, tuning the reaction barrier over a 10 kcal/mol range by altering ligand nucleophilicity. Thus, our computational study provided the conjugate acid’s pKa as an experimental handle to lead to better control of growth conditions and to improve synthesized InP QD quality.

 

Check out our recent publication in Chemistry of Materials here.

About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: