Dynamics of depolymerization pathways

Lignocellulosic biomass is an abundant, rich source of aromatic compounds, but direct utilization of raw lignin has been hampered by both the high heterogeneity and variability of linking bonds in this biopolymer. Ab initio steered molecular dynamics (AISMD) has emerged both as a fruitful direct computational screening approach to identify products that occur through mechanical depolymerization (i.e., in sonication or ball-milling) and as a sampling approach.

Hello Holidays!

As the Fall semester is winding down, it's getting festive here in the Kulik group!

DFT for molecule-surface interactions

First-principles simulation has played an ever-increasing role in the discovery and interpretation of the chemical properties of surface–adsorbate interactions. Nevertheless, key challenges remain for the computational chemist wishing to study surface chemistry: modelling the full extent of experimental conditions, managing computational cost, minimizing human effort in simulation set-up and maximizing accuracy. Our recent work introduces new tools for streamlining surface chemistry simulation set-up and reviews some of the challenges in first-principles, density functional theory (DFT) simulation of surface phenomena. 

Density delocalization in DFT

Approximate DFT is well-known to suffer from self-interaction error, which is expected to particularly plague the localized 3d and 4f electrons of transition metal complexes. In order to diagnose SIE, energetic delocalization error, i.e. deviation from piecewise linearity, is frequently used, but errors in the density are less well-understood.

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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: