Gibraltar's 2nd birthday party!

On February 19th, we celebrated Gibraltar's second birthday! A little belatedly, but it's the thought that counts, right? ;) Gibraltar is our cluster, and he has been instrumental in our studies. As computational chemists must all write Hartree Fock codes sometime in their life, we started off by writing our own. Only Tim's managed to converge on a reasonable solution though within the strict 2 hr time limit.

Watching QDs form with AIMD

Colloidal quantum dots (QDs), such as Indium Phosphide QDs, exhibit highly desirable size- and shape-dependent properties for applications from electronic devices to imaging. Production of InP QDs with the desired properties has lagged behind other QD materials due to a poor understanding of how to tune the growth process. Using high-temperature ab initio molecular dynamics (AIMD) simulations, we report the first direct observation of early-stage intermediates and subsequent formation of an InP cluster from indium and phosphorus precursors. In our simulations, indium agglomeration precedes formation of In–P bonds. We observe a predominantly intercomplex pathway in which In–P bonds form between one set of precursor copies, and the carboxylate ligand of a second indium precursor in the agglomerated indium abstracts a ligand from the phosphorus precursor. This process produces an indium-rich cluster with structural properties comparable to those in bulk zinc-blende InP crystals.

Amorphous nanostructures from AIMD

Semiconducting quantum dots (QDs) have a broad number of applications due to their unique size- and shape- dependent electronic and optical properties. When people use first-principles simulations to study structure-property relationships in QDs, the experimental bulk crystal structure is the most commonly used model. However, experiments show QDs may possess distinct, amorphous structures.

Fall 2015 begins!

Heather will be teaching 10.637, a course in computational chemistry from force fields to full configuration interaction, on Tuesdays and Thursdays this Fall. Our group meetings have moved to 11:30 AM in the 66-480 conference room. All new graduate students welcome! Or come stop by our student offices in 66-265.


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: