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Journal Article

Designing small-molecule catalysts for CO2 capture, Wong, Sergio E., Lau Edmond Y., Kulik Heather J., Satcher, Jr. Joseph H., Valdez Carlos A., Worsely Marcus, Lightstone Felice C., and Aines Roger D. , Energy Procedia, Volume 4, p.817-823, (2011)

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Developing an approach for first-principles catalyst design using structural databases: application to carbon capture, Kulik, Heather J., Wong Sergio E., Baker Sarah E., Valdez Carlos A., Satcher, Jr. Joseph H., Aines Roger D., and Lightstone Felice C. , Acta Crystallographica C: Structural Chemistry, Volume 70, Issue Special issue on computational materials discovery, p.123-131, (2014)

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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)

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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)

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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)

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Enumeration of de novo inorganic complexes for chemical discovery and machine learning, Gugler, Stefan, Janet Jon Paul, and Kulik Heather J. , Molecular Systems Design & Engineering, Volume 5, p.139-152, (2020)

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Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis, Qi, Helena W., and Kulik Heather J. , Journal of Chemical Information and Modeling, Volume 59, p.2199-2211, (2019)

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Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models, Liu, Fang, Sanchez David M., Kulik Heather J., and Martínez Todd J. , International Journal of Quantum Chemistry , 10/2018, Volume 119, Issue 1, (2019)

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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)

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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)

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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)

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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)

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Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry, Liu, Fang, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 16, Issue 1, p.264-277, (2020)

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Ionization behavior of nanoporous polyamide membranes, Ritt, Cody L., Werber Jay R., Wang Mengyi, Yang Zhongyue, Zhao Yumeng, Kulik Heather J., and Elimelech Menachem , Proceedings of the National Academy of Sciences, Volume 117, p.30191-30200, (2020)

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An Irreversible Synthetic Route to an Ultra-Strong Two-Dimensional Polymer, Zeng, Yuwen, Gordiichuk Pavlo, Ichihara Takeo, Zhang Ge, Sandoz-Rosado Emil, Wetzel Eric D., Tresback Jason, Yang Jing, Yang Zhongyue, Kozawa Daichi, et al. , (Submitted)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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)

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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:

Email: hjkulik at MIT dot edu
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