Publications

Author Title Type [ Year(Desc)]
2016
Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation, Gani, Terry Z. H., Ioannidis Efthymios I., and Kulik Heather J. , Chemistry of Materials, Volume 28, p.6207-6218, (2016) PDF icon Reprint (630.8 KB)
Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase, Patra, Niladri, Ioannidis Efthymios I., and Kulik Heather J. , PLOS ONE, Volume 11, p.e0161868, (2016) PDF icon Reprint (666.83 KB)
Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics, Xie, Lisi, Zhao Qing, Jensen Klavs F., and Kulik Heather J. , The Journal of Physical Chemistry C, Volume 120, p.2472-2483, (2016) PDF icon Reprint (491.91 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)
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-methyltransferase, Kulik, Heather J., Zhang Jianyu, Klinman Judith P., and Martinez Todd J. , The Journal of Physical Chemistry B, Volume 120, p.11381-11394, (2016) PDF icon Reprint (660.82 KB)
molSimplify: a Toolkit for Automating Discovery in Inorganic Chemistry, Ioannidis, Efthymios I., Gani Terry Z. H., and Kulik Heather J. , Journal of Computational Chemistry, Volume 37, Issue 22, p.2106-2117, (2016) PDF icon Reprint (535.22 KB)
Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table, Zhao, Qing, Ng Stanley S. H., and Kulik Heather J. , Journal of Physical Chemistry C, Volume 120, p.17035-17045, (2016) PDF icon Reprint (490.84 KB)
Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U, Gani, Terry Z. H., and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 12, p.5931–5945, (2016)
2017
Communication: Recovering the flat plane condition in electronic structure theory at semi-local DFT cost, Bajaj, Akash, Janet Jon Paul, and Kulik Heather J. , Journal of Chemical Physics, Volume 147, p.191101, (2017)
Density functional theory for modelling large molecular adsorbate-surface interactions: a mini-review and worked example, Janet, Jon Paul, Zhao Qing, Ioannidis Efthymios I., and Kulik Heather J. , Molecular Simulation, Invited Cover article in special "Surface Chemistry" issue, Volume 43, p.327-345, (2017) PDF icon Reprint (1.36 MB)
Depolymerization Pathways for Branching Lignin Spirodienone Units Revealed with ab initio Steered Molecular Dynamics, Mar, Brendan D., and Kulik Heather J. , Journal of Physical Chemistry A, Volume 121, Issue 2, p.532–543, (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)
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)
Predicting Electronic Structure Properties of Transition Metal Complexes with Neural Networks, Janet, Jon Paul, and Kulik Heather J. , Chemical Science, Volume 8, p.5137-5152, (2017)
Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships, Janet, Jon Paul, and Kulik Heather J. , The Journal of Physical Chemistry A, Volume 121 , p.8939-8954, (2017)
Systematic Quantum Mechanical Region Determination in QM/MM Simulation, Karelina, Maria, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 13, p.563-576, (2017)
Unifying Exchange Sensitivity in Transition Metal Spin-State Ordering and Catalysis Through Bond Valence Metrics, Gani, Terry Z. H., and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 13, Issue 11, p.5443-5457, (2017)
2018
Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network, Janet, Jon Paul, Chan Lydia, and Kulik Heather J. , The Journal of Physical Chemistry Letters, 02/2018, Volume 9, p.1064-1071, (2018)
Electronic Structure Origins of Surface-Dependent Growth in III-V Quantum Dots, Zhao, Qing, and Kulik Heather J. , Chemistry of Materials, 09/2018, Volume 30, p.7154-7165, (2018)
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)
Modeling Mechanochemistry from First Principles, Kulik, Heather J. , Reviews in Computational Chemistry, Volume 31, (2018)
Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function, Qi, Helena W., Karelina Maria, and Kulik Heather J. , Acta Physico-Chimica Sinica (invited article for Conceptual Density Functional Theory special issue, ed. Shubin Liu), Volume 34, p.81-91, (2018)
Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry, Nandy, Aditya, Duan Chenru, Janet Jon Paul, Gugler Stefan, and Kulik Heather J. , Industrial & Engineering Chemistry Research (invited for special issue), 09/2018, Volume 57, (2018)
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane-to-methanol Conversion by Fe(IV)=O, Gani, Terry Z. H., and Kulik Heather J. , ACS Catalysis, Volume 8, p.975-986, (2018)

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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: