Members

hjkulik @ mit.edu
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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, the Journal of Physical Chemistry B Lectureship (ACS PHYS), and the DARPA Director's Fellowship (2020).
yaelc @ MIT.edu
Yael Cytter
Postdoctoral Scholar, joined 2020
Yael joined the group as a postdoc in February 2020. She received her Ph.D. at Hebrew University of Jerusalem with Prof. Roi Baer. Her dissertation was focused on a stochastic approach to thermal density functional theory within the warm dense matter regime. In the Kulik group, she is working on the interface of electronic structure method development with machine learning methods.
yashraj at MIT dot edu
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Yashraj Kulkarni
Postdoctoral Scholar, joined 2020
Yashraj completed his Ph.D. at Uppsala University in the group of Prof. Lynn Kamerlin in 2020. During his Ph.D., besides exploring structural changes in the amyloid beta peptide using molecular dynamics simulations, he also modeled catalysis in triosephosphate isomerase using the empirical valence bond (EVB) method. His research interests include enzymology, biochemistry, and catalyst design.
mliu19 @ MIT.edu
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Mingjie Liu
Postdoctoral Scholar, joined 2020
Mingjie is a postdoc starting March 1st, 2020. She got her PhD from Rice University with Prof. Boris Yakobson. Before she joins Kulik's group, she worked as a research associate in the Center for Functional Nanomaterials at Brookhaven National Laboratory. Her research interests include low-dimensional materials, single-atom catalysts design and machine learning.
anazemi AT mit DOT edu
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Azadeh Nazemi
Postdoctoral Scholar, joined 2020
Azadeh completed her Ph.D. in the Cundari group at the University of North Texas in 2020. During her Ph.D she engaged in projects in two different areas. One in the field of drug discovery and ligand-protein interactions in collaboration with Reata Pharmaceuticals. The second is modeling of transition metal-based catalysts for the activation of small molecules including light alkanes. Her focus in the Kulik group is on the design of biomimetic catalysts for energy conversion applications.
mgt16 [at] mit.edu
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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.
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.
dbkchu AT mit.edu
Daniel B.K. Chu
Graduate Student, joined 2019
Daniel joined the group in December 2019 as a Ph.D. student in chemical engineering. His research will focus on density-based approaches to improving approximate DFT.
crduan at MIT dot edu
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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 @ MIT.edu
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.
haojun@mit.edu
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Haojun Jia
Graduate Student, joined 2019
Haojun joined the Kulik group in November 2019 as a Ph.D. student in Physical Chemistry. He obtained his B.S. in Physics from Jilin University and National Research Tomsk Polytechnic University (dual bachelors in both China and Russia) in 2019. Looking back to his undergraduate research, he worked on designing 2D piezoelectric materials, phase transition sequence under high pressure, surface science and gas phase chemistry. He is now working on spin-state dependent properties of single atom catalysts.
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 @ MIT.edu
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 and her research focus in the group is to understand how non covalent interactions mediate reaction selectivity in metalloenzymes by studying these systems with electronic structure methods.

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: