Exploring the role of exchange in transition metal complex properties

Spin crossover complexes are transition metal complexes that undergo a transition in spin or magnetic moment when a stimulus such as increasing temperature, pressure, or light is applied. Many catalysts of interest also possess multiple closely spaced spin states. In all of these cases, robust prediction of ground state spin is a profound challenge for almost all electronic structure methods, especially density functional theory. One challenge for DFT is self-interaction error, in which electrons are repelled by their own image.

Studying depolymerization dynamics of lignin from first-principles

Lignin is a highly heterogeneous biopolymer that makes up about 35% of biomass by weight. While lignin monomers are relatively homogeneous aromatic compounds, e.g. coniferyl alcohol, they link together to form at least 8 different kinds of linkages. In order to depolymerize lignin into useful products, it is necessary to understand how it can be broken down in order to turn it into valuable products.

Brendan Mar visit 2015 + New group photos

Brendan is here in the flesh to wrap up his paper on lignin depolymerization dynamics. The weather even warmed up for the rest of us to welcome Brendan from California! We also took some pictures featuring our neat group couch and the nice windows we have in our offices. Check out the slideshow by clicking on the heading! We played some games too! I just watched and the rest of them really had at it. I think Lisi won Agricola with 42 points. I won the bottle of Chimay since neither Helena nor Qing could enjoy that one yet :). Ahh to be 23 again... Thai food from the Similans.

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.


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: