Author [ Title(Desc)] Type Year
A B C D E F G H I J K L M N O P Q R S T U V W X Y Z 
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)
Global and local curvature in density functional theory, Zhao, Qing, Ioannidis Efthymios I., and Kulik Heather J. , Journal of Chemical Physics, Volume 145, p.054109, (2016) PDF icon Reprint (1.66 MB)
Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics, Nandy, Aditya, Chu Daniel B. K., Harper Daniel R., Duan Chenru, Arunachalam Naveen, Cytter Yael, and Kulik Heather J. , Physical Chemistry Chemical Physics, Volume 22, p.19326-19341, (2020)
Large-scale QM/MM free energy simulations of enzyme catalysis reveal the influence of charge transfer, Kulik, Heather J. , Physical Chemistry Chemical Physics, 07/2018, Volume 20, p.20650-20660, (2018)
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models, Duan, Chenru, Janet Jon Paul, Liu Fang, Nandy Aditya, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 15, p.2331-2345, (2019)
Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design, Janet, Jon Paul, Gani Terry Z. H., Steeves Adam H., Ioannidis Efthymios I., and Kulik Heather J. , Industrial & Engineering Chemistry Research, Invited Cover Article for "2017 Class of Influential Researchers" Virtual Issue, Volume 56, Issue 17, p.4898-4910, (2017)
Ligand-Field-Dependent Behavior of meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering, Ioannidis, Efthymios I., and Kulik Heather J. , Journal of Physical Chemistry A, Volume 121, Issue 4, p.874-884, (2017)
Local Effects in the X-ray Absorption Spectrum of Salt Water, Kulik, Heather J., Marzari Nicola, Correa Alfredo A., Prendergast David, Schwegler Eric, and Galli Giulia , Journal of Physical Chemistry B, JUL 29, Volume 114, Number 29, p.9594-9601, (2010) PDF icon Reprint (285.79 KB)
Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation, Nandy, Aditya, Zhu Jiazhou, Janet Jon Paul, Duan Chenru, Getman Rachel B., and Kulik Heather J. , ACS Catalysis, Volume 9, p.8243-8255, (2019)
Machine Learning in Chemistry, Janet, Jon Paul, and Kulik Heather J. , ACS In Focus Series, (2020)
Making machine learning a useful tool in the accelerated discovery of transition metal complexes, Kulik, Heather J. , Wiley Interdisciplinary Reviews: Computational Molecular Science, Volume 10, Issue 1, (2020)
Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer, Diesendruck, Charles E., Peterson Gregory I., Kulik Heather J., Kaitz Joshua A., Mar Brendan D., May Preston A., White Scott R., Martinez Todd J., Boydston Andrew J., and Moore Jeffrey S. , Nature Chemistry, Volume 6, p.623-628, (2014) PDF icon Reprint (1.79 MB)
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)
Modeling Mechanochemistry from First Principles, Kulik, Heather J. , Reviews in Computational Chemistry, Volume 31, (2018)
Modeling, synthesis and characterization of zinc containing carbonic anhydrase active site mimics, Satcher, Jr., Joseph H., Baker Sarah E., Kulik Heather J., Valdez Carlos A., Krueger R. L., Lightstone Felice C., and Aines Roger D. , Energy Procedia, Volume 4, p.2090-2095, (2011) PDF icon Reprint (1.3 MB)


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: