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Book

Machine Learning in Chemistry, Janet, Jon Paul, and Kulik Heather J. , ACS In Focus Series, (2020)

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Book Chapter

Electronic Structure and Reactivity of Transition Metal Complexes, Kulik, Heather J., and Marzari Nicola , Fuel Cell Science: Theory, Fundamentals, and Bio-Catalysis, p.433-455, (2010)

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Reprint (315.12 KB)

Modeling Mechanochemistry from First Principles, Kulik, Heather J. , Reviews in Computational Chemistry, Volume 31, (2018)

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Quantum-mechanical/Molecular-mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics, Mehmood, Rimsha, and Kulik Heather J. , Methods in Molecular Biology, (In Press)

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Journal Article

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)

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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)

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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)

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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)

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Accurate multi-objective design in a space of millions of transition metal complexes with neural-network-driven efficient global optimization, Janet, Jon Paul, Ramesh Sahasrajit, Duan Chenru, and Kulik Heather J. , ACS Central Science, Volume 6, p.513-524, (2020)

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Accurate potential energy surfaces with a DFT+U(R) approach, Kulik, Heather J., and Marzari Nicola , Journal of Chemical Physics, NOV 21, Volume 135, Number 19, p.194105, (2011)

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Adapting DFT+U for the Chemically-Motivated Correction of Minimal Basis Set Incompleteness, Kulik, Heather J., Seelam Natasha, Mar Brendan D., and Martinez Todd J. , Journal of Physical Chemistry A, Volume 120, Issue 29, p.5939-5949, (2016)

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Anion-Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces, Su, Xiao, Kulik Heather J., Jamison Timothy, and T. Hatton Alan , Advanced Functional Materials, Volume 26 , p.3394-3404, (2016)

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Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus-Sulfur Material having the Composition P2S, a Vulcanized Red Phosphorus that is Yellow, Transue, Wesley, Nava Matthew, Terban Maxwell, Yang Jing, Greenberg Matthew, Wu Gang, Mustoe Chantal, Kennepohl Pierre, Owen Jonathan, Billinge Simon, et al. , Journal of the American Chemical Society, Volume 141, p.431-440, (2019)

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Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase, Jonnalagadda, Rohan, Flores Antonio Del Rio, Cai Wenlong, Mehmood Rimsha, Narayanamoorthy Maanasa, Ren Chaoxiang, Zaragoza Jan Paulo T., Kulik Heather J., Zhang Wenjun, and Drennan Catherine L. , The Journal of Biological Chemistry, Volume 296, p.100231, (2021)

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Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase, Mehmood, Rimsha, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 16, p.3121-3134, (2020)

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Bridging the homogeneous-heterogeneous divide: modeling spin and reactivity in single atom catalysis, Liu, Fang, Yang Tzuhsiung, Yang Jing, Xu Eve, Bajaj Akash, and Kulik Heather J. , Frontiers In Chemistry, Volume 7, p.219, (2019)

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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)

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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)

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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)

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Critical Knowledge Gaps in Mass Transport Through Single- Digit Nanopores: A Review and Perspective, Faucher, Samuel, Aluru Narayana, Bazant Martin, Blankschtein Daniel, Brozena Alexandra, Cumings John, J. de Souza Pedro, Menachem Elimelech, Epsztein Razi, Fourkas John, et al. , The Journal of Physical Chemistry C, Volume 123, p.21309-21326, (2019)

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Data-Driven Approaches Can Overcome the Cost-Accuracy Tradeoff in Multireference Diagnostics, Duan, Chenru, Liu Fang, Nandy Aditya, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 16, p.4373-4387, (2020)

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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)

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Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach, Kulik, Heather J., Cococcioni Matteo, Scherlis Damian A., and Marzari Nicola , Physical Review Letters, 09/2006, Volume 97, Number 10, p.103001, (2006)

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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)

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Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry, Janet, Jon Paul, Liu Fang, Nandy Aditya, Duan Chenru, Yang Tzuhsiung, Lin Sean, and Kulik Heather J. , Inorganic Chemistry, Volume 58, p.10592-10606, (2019)

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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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