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Heather Kulik, Ph.D.

Affiliations: 
Chemical Engineering Massachusetts Institute of Technology, Cambridge, MA, United States 
Area:
density functional theory techniques for transition metal catalysis in small molecules, surface science, and enzymes
Website:
http://hjklol.mit.edu
Google:
"Heather Kulik"
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Parents

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Eric Schwegler research assistant LLNL
Robert Q. Topper research assistant The Cooper Union
Nicola Marzari grad student 2009 MIT
Felice C. Lightstone post-doc 2009-2010 LLNL
Todd Martinez post-doc 2010-2013 Stanford

Children

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Zhongyue John Yang grad student Vanderbilt
Jing Yang grad student Sun-Yat Sen University
Shuwen Yue grad student MIT
Qing Zhao grad student 2014- MIT
Aditya Nandy grad student 2017- MIT
Efthymios Ioannidis grad student 2013-2016 MIT
Lisi Xie grad student 2014-2016 MIT
Helena Qi grad student 2014-2019 MIT
Akash Bajaj grad student 2016-2021 MIT
Rimsha Mehmood grad student 2016-2021 MIT
Chenru Duan grad student 2017-2022 MIT
Vyshnavi Vennelakanti grad student 2018-2023 MIT
Ilia Kevlishvili post-doc MIT
Isuru R Ariyarathna post-doc 2021- MIT
Niladri Patra post-doc 2014-2015 MIT
Fang Liu post-doc 2017-2020 MIT

Collaborators

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Sophia J. Melvin collaborator MIT
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Publications

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Sun Y, Neary WJ, Huang X, et al. (2024) A Thermally Stable SO-Releasing Mechanophore: Facile Activation, Single-Event Spectroscopy, and Molecular Dynamic Simulations. Journal of the American Chemical Society
Hu Y, Wang L, Kevlishvili I, et al. (2024) Self-Amplified HF Release and Polymer Deconstruction Cascades Triggered by Mechanical Force. Journal of the American Chemical Society
Duan C, Du Y, Jia H, et al. (2023) Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model. Nature Computational Science. 3: 1045-1055
Vennelakanti V, Kilic IB, Terrones GG, et al. (2023) Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes. The Journal of Physical Chemistry. A. 128: 204-216
Rasmussen MH, Duan C, Kulik HJ, et al. (2023) Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets. Journal of Cheminformatics. 15: 121
Kevlishvili I, Duan C, Kulik HJ. (2023) Classification of Hemilabile Ligands Using Machine Learning. The Journal of Physical Chemistry Letters. 14: 11100-11109
Yue S, Nandy A, Kulik HJ. (2023) Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning. The Journal of Physical Chemistry. B
Edholm F, Nandy A, Reinhardt CR, et al. (2023) Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify. Journal of Computational Chemistry
Zhang V, Accardo JV, Kevlishvili I, et al. (2023) Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates. Chem. 9: 2298-3317
Zhao J, Bobylev EO, Lundberg DJ, et al. (2023) Polymer Networks with Cubic, Mixed Pd(II) and Pt(II) ML Metal-Organic Cage Junctions: Synthesis and Stress Relaxation Behavior. Journal of the American Chemical Society. 145: 21879-21885
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