Publications

Author Title Type [ Year(Asc)]
Filters: Author is Steeves, Adam H.  [Clear All Filters]
Submitted
Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics, Yang, Zhongyue, Hajlasz Natalia, Steeves Adam H., and Kulik Heather J. , (Submitted)
2019
The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1, Mehmood, Rimsha, Qi Helena W., Steeves Adam H., and Kulik Heather J. , ACS Catalysis, Volume 9, p.4930-4943, (2019)
Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases, Yang, Zhongyue, Liu Fang, Steeves Adam H., and Kulik Heather J. , The Journal of Physical Chemistry Letters, Volume 10, p.3779-3787, (2019)
Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation, Yang, Zhongyue, Mehmood Rimsha, Wang Mengyi, Qi Helena W., Steeves Adam H., and Kulik Heather J. , Reaction Chemistry & Engineering, Volume 4, p.298-315, (2019)
2017
Harnessing Organic Ligand Libraries for First-Principles Inorganic Discovery: Indium Phosphide Quantum Dot Precursor Design Strategies, Kim, Jeong Yun, Steeves Adam H., and Kulik Heather J. , Chemistry of Materials, Volume 29, Issue 8, p.3632–3643, (2017)
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)
2009
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)

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: