Inorganic discovery & machine learning

Virtual high throughput screening has emerged as a powerful tool for the discovery of new materials. Although the computational materials science community has benefited from open source tools for the rapid structure generation, calculation, and analysis of crystalline inorganic materials, software and strategies to address the unique challenges of inorganic complex discovery have not been as widely available. We present our recent developments in the open source molSimplify code for inorganic discovery.

Curvature in DFT (JCP Ed. Choice 2016)

Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization.

Quantifying electronic effects in enzyme catalysis

We have developed two new methods that help to quantify when electronic effects matter in enzyme active sites to help guide a systematic approach to multi-scale modeling (i.e., QM/MM simulation). First, in the charge shift analysis (CSA) method, we probe the reorganization of electron density when core active site residues are removed completely, as determined by large-QM region QM/MM calculations.

Paradoxical meta-GGA behavior in TM complexes

Prediction of spin-state ordering is essential for understanding catalytic activity and designing functional materials. Semilocal DFT can suffer from self-interaction errors that give rise to systematic bias for low-spin states. We recently identified surprising behavior from incorporation of higher-order terms (i.e., in a meta-GGA).


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: