Author Title Type [ Year(Asc)]
Substrate Placement Influences Reactivity in Non-heme Fe (II) Halogenases and Hydroxylases, Kulik, Heather J., and Drennan Catherine L. , Journal of Biological Chemistry, 04/2013, Volume 288, p.11233–11241, (2013) PDF icon Reprint (555.74 KB)
Ab Initio Quantum Chemistry for Protein Structures, Kulik, Heather J., Luehr Nathan, Ufimtsev Ivan S., and Martinez Todd J. , Journal of Physical Chemistry B, OCT 18, Volume 116, Number 41, p.12501-12509, (2012) PDF icon Reprint (554.79 KB)
Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy, Kulik, Heather J., Schwegler Eric, and Galli Giulia , Journal of Physical Chemistry Letters, SEP 20, Volume 3, Number 18, p.2653-2658, (2012) PDF icon Reprint (1.86 MB)
Ab initio investigation of high multiplicity Σ+-Σ+ optical transitions in the spectra of CN and isoelectronic species, Kulik, Heather J., Steeves Adam H., and Field Robert W. , Journal of Molecular Spectroscopy, 11/2009, Volume 258, Number 1-2, p.6-12, (2009) PDF icon Reprint (1.34 MB)
First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity, Kulik, Heather J., Blasiak Leah C., Marzari Nicola, and Drennan Catherine L. , Journal of the American Chemical Society, OCT 14, Volume 131, Number 40, p.14426-14433, (2009) PDF icon Reprint (334.44 KB)


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: