hjkulik @
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Heather Kulik
Associate Professor, joined 2013
Heather J. Kulik is an Associate Professor in Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from Cooper Union in 2004 and her Ph.D. from Materials Science and Engineering at MIT in the group of Nicola Marzari in 2009. She completed postdocs in the group of Felice Lightstone at Lawrence Livermore (2010) and Todd J. Martı́nez at Stanford (2010−2013), prior to joining MIT as a faculty member in November 2013. Her work has been recognized by a Burroughs Wellcome Fund Career Award at the Scientific Interface (2012-2017), Office of Naval Research Young Investigator Award (2018), DARPA Young Faculty Award (2018), AAAS Marion Milligan Mason Award (2019-2020), NSF CAREER Award (2019), the Industrial & Engineering Chemistry Research “Class of Influential Researchers”, the ACS COMP Division OpenEye Award for Outstanding Junior Faculty in Computational Chemistry, and the Journal of Physical Chemistry B Lectureship (ACS PHYS Division award).
fangliu @ mit . edu
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Fang Liu
Postdoctoral Scholar, joined 2017
Fang Liu joined the group in October 2017 as a postdoctoral scholar. She received her B.S. in Chemical Physics from University of Science and Technology of China (USTC) in 2011. Fang earned her Ph.D. in Chemistry from Stanford University in 2017 under the guidance of Prof. Todd Martinez. Her dissertation was focused on quantum chemistry of solvated molecules and electronic excited states on Graphical Processing Units (GPUs). In the Kulik group, her research focuses on understanding and controlling density errors in DFT for applications on transition metal systems.
mgt16 [at]
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Michael Taylor
Postdoctoral Scholar, joined 2019
Michael Taylor joined the group in August 2019 as a postdoctoral researcher. He received his B.S. in Chemical Engineering from the University of Nebraska-Lincoln in 2013, and recently earned his Ph.D. in Chemical Engineering from the University of Pittsburgh under the guidance of Prof. Giannis Mpourmpakis with the support of an NSF Graduate Research Fellowship. His dissertation focused on understanding stability of atomically-precise metal nanoclusters and tailoring their structure towards targeted applications. In the Kulik group, he will work on III-V quantum dots and metal organic framework electronic properties.
jyangzt @
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Jing Yang
Postdoctoral Scholar, joined 2018
Jing joined the group in June 2018 following a Ph.D. from U. Penn. under the supervision of Andrew M. Rappe. Jing will be working on merging multiscale simulation with machine learning.
zhongyue @
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Zhongyue Yang
Postdoctoral Scholar, joined 2018
Zhongyue Yang joined the group in January 2018 as a postdoctoral associate. He received his B.S. in Chemistry from Nankai University in China in 2013. Zhongyue received his Ph.D. in Chemistry at UCLA in December 2017 under the supervision of Prof. Kendall N. Houk. His dissertation title was Time-resolved Mechanisms of Organic Reactions: Methodology and Applications. In the Kulik group, he will focus on the modeling of enzymatic reactions with GPU-acceleration and machine learning.
narunach [at] mit [dot] edu
Naveen Arunachalam
Graduate Student, joined 2018
Naveen is a graduate student in chemical engineering at MIT.
akash9 at MIT dot EDU
Akash Bajaj
Graduate Student, joined 2016
Akash is from Kanpur, India, and he completed his Bachelors in Materials Science and Engineering from IIT-Kanpur in Spring 2016. At IIT-Kanpur, Akash worked with Prof. Somnath Bhowmick, majorly, on utilizing genetic algorithms for predicting novel two-dimensional polymorphs of Phosphorene and Arsenene. Akash is currently pursuing a Ph.D. in Materials Science & Engineering at MIT. Akash joined the Kulik group in Fall 2016. Currently, Akash's research is focused upon developing techniques to overcome both, delocalization error and static correlation error, in exchange correlation approximations in DFT.
crduan at MIT dot edu
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C. V.)
Chenru Duan
Graduate Student, joined 2017
Chenru joined the Kulik group in November 2017 as a PhD student in Chemistry. He received his B.S. in the Physics Department, Zhejiang University, China in fall 2017. He is now focusing on inorganic catalysts design with machine learning techniques. Assuming one can build a good surrogate model with thousands of training data (proved to be true by works in our and other groups), he focuses on faster and more accurate data generation with first-principles method by building an automated and multi-fidelity job control system. Back in his undergraduate study, he worked on the dynamics of open quantum systems, heat transport and quantum phase transition of model systems.
harperd @
Daniel Harper
Graduate Student, joined 2018
Daniel received a B.S. in Chemistry and a B.A. in Physics from Point Loma Nazarene University in 2018. During his time there, he worked on small molecule molecule drug discovery in a medicinal chemistry group. Daniel joined the Kulik group in November 2018, working in the automated molecular design and discovery subgroup.
jpjanet @
Jon Paul (JP) Janet
Graduate Student, joined 2015
J.P. studies strategies for computational materials design. J.P. completed his bachelor’s degree in chemical engineering at the University of Cape Town (2012) and holds joint master’s degrees in applied mathematics/scientific computing from KTH Stockholm (2015) and TU Berlin (2015). J.P. is a PhD student in the computational science and engineering program and the Chemical Engineering Department at MIT.
rimsha at MIT dot EDU
Rimsha Mehmood
Graduate Student, joined 2016
Rimsha graduated from the School of Science and Engineering, LUMS, Pakistan with a B.S in Chemistry. During her undergraduate degree, she worked under the supervision of Prof.Irshad Hussain on the production of functionalized Manganese Oxide nanoparticles for bacteria detection in drinking water. After graduation from LUMS, Rimsha joined MIT as a Chemistry graduate student in Fall 2016 and subsequently the Kulik group in Spring 2017. Currently, her research focuses on using computational chemistry tools to explore the role of substrate positioning in the reactivity outcomes of multi-protein biosynthetic assemblies.
nandy AT mit DOT edu
Aditya Nandy
Graduate Student, joined 2017
Aditya joined the Kulik group in November 2017 as a PhD student in Chemistry. He received his B.S. in Chemical Engineering from U.C. Berkeley in Spring 2017. At Cal, Aditya worked with Prof. Jeffrey A. Reimer, using solid-state NMR and other methods to study diffusion and adsorption of small molecules inside of MOF materials. Aditya holds an NSF Graduate Research Fellowship.
vyshnavi @
Vyshnavi Vennelakanti
Graduate Student, joined 2018
Vyshnavi has obtained the Master of Science degree in Chemistry from National Institute of Science Education and Research (NISER), Bhubaneswar, India, in June 2018. During her time at NISER, she worked in the field of NMR Method Development under the guidance of Prof. Arindam Ghosh on the project "Recovery of Signals Close to Solvent Resonance in Aqueous Solutions of Biomolecules" . Vyshnavi is currently pursuing her Ph.D. in the Department of Chemistry at MIT. Vyshnavi joined the Kulik group in November 2018.
myw at MIT dot edu
Mengyi Wang
Graduate Student, joined 2018
Mengyi received her B.S. (2015) and M.S (2017) in Materials Science and Engineering from University of California, Los Angeles, where she worked on the computational modeling of glass. She joined the group in January 2018 as a PhD student in Materials Science and Engineering.
hajlasz @
Natalia Hajlasz
Undergraduate Student, joined 2018
Natalia is a UROP in the Kulik lab working on enzyme dynamics and large scale electronic structure.

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: