Understanding nanoparticle growth

Indium phosphide (InP) quantum dots (QDs) have a wide range of applications due to their unique size- and shape-dependent electronic and optical properties. In this project, we aim to understand InP QDs core structure and surface ligand morphology through ab initio simulations. We investigate the interaction between indium phosphide nanoparticle surfaces and precursors using techniques such as ab initio molecular dynamics.

Gibraltar's first birthday!

Gibraltar's had a busy week! After some snow-related complications, our 16 new nodes finally were ready to be installed... so I headed over to 1 Summer St (stock photo, real photo would have too much snow :\):

Catalyst design and discovery

Efficient design and discovery of catalysts is central to solving modern challenges in energy and resource utilization. Effective catalyst design, however, is a multi-step process that includes the generation of candidate catalytic materials followed by evaluation and modification of their properties with the ultimate goal of maximizing the catalytic activity for a specific reaction or reaction network. Often these improvements are carried out in an ad hoc manner. Instead, we are developing systematic workflows that streamline this process by combining first principles calculations, chemical intuition, cheminformatics and evaluation of catalytic properties. Here, we target single-site catalysts that provide exquisite control and selectivity but are supported on hetereogeneous substrates, allowing us to overcome the challenges associated with separation and recovery of molecular catalysts.

We're all moved into our new space!

Qing's quantum giraffe Dou Dou would like to give you a tour. Come check out our new space now that we've moved in...! 


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: