Author Title Type [ Year(Desc)]
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)
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)
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 screening approach for the discovery of lignin polymer breaking pathways, Mar, Brendan D., Qi Helena W., Liu Fang, and Kulik Heather J. , Journal of Physical Chemistry A, Volume 119, p.6551-6562, (2015) PDF icon Reprint (1.37 MB)
Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature Ab Initio Molecular Dynamics, Zhao, Qing, Xie Lisi, and Kulik Heather J. , Journal of Physical Chemistry C, Volume 119, Issue 40, p.23238–23249, (2015) PDF icon Reprint (528.79 KB)
Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction, Zhang, Jianyu, Kulik Heather J., Martinez Todd J., and Klinman Judith P. , Proceedings of the National Academy of Sciences of the USA, Volume 112, p.7954–7959, (2015) PDF icon Reprint (948.31 KB)
Perspective: Treating electron over-delocalization with the DFT+U method, Kulik, Heather J. , Journal of Chemical Physics, Volume 142, p.240901, (2015) PDF icon Reprint (1.71 MB)
Quantum Chemistry for Solvated Molecules on Graphical Processing Units (GPUs) Using Polarizable Continuum Models, Liu, Fang, Luehr Nathan, Kulik Heather J., and Martinez Todd J. , Journal of Chemical Theory and Computation, Volume 11, p.3131–3144, (2015) PDF icon Reprint (612.36 KB)
Towards quantifying the role of exact exchange in predictions of transition metal complex properties, Ioannidis, Efthymios I., and Kulik Heather J. , Journal of Chemical Physics, Volume 143 , p.034104, (2015) PDF icon Reprint (1.7 MB)PDF icon Supplemental text (562.87 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: