hjkulik @
(PDF icon
Heather Kulik
Assistant Professor since 2013
Professor Heather J. Kulik is an Assistant Professor in the Department of Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from the Cooper Union for the Advancement of Science and Art in 2004 and her Ph.D. from the Department of Materials Science and Engineering at MIT in the group of Nicola Marzari in 2009. She then completed postdoctoral training in the group of Felice Lightstone at Lawrence Livermore National Lab (2010) and Todd J. Martı́nez at Stanford University (2010−2013), prior to joining MIT as a faculty member in November 2013. The Kulik group develops new approaches and software for inorganic design and discovery, methodology to advance accurate electronic structure for transition-metal catalysis, and advances understanding of the enzyme mechanism through accelerated, large-scale electronic structure.
jeongyun @
Jeong Yun Kim
Postdoctoral Scholar since 2016
Jeong Yun joined the group in January 2016 as a postdoctoral scholar. She received her B.S. in Materials Science and Engineering from Seoul National University, Korea in 2009. Jeong Yun earned her Ph.D. in Materials Science and Engineering from MIT in 2015 under the guidance of Prof. Jeffrey Grossman. Her dissertation was focused on understanding and designing thermoelectric materials with atomistic-scale simulations. In the Kulik group, her current work focuses on applying computational screening approach to design molecular catalysts and quantum dot precursors.
fangliu @ mit . edu
Fang Liu
Postdoctoral Scholar since 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.
akash9 at MIT dot EDU
Akash Bajaj
Graduate Student since 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
(PDF icon
Chenru Duan
Graduate Student since 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. As an undergraduate student in Zhejiang University, he worked on the quantum dynamics, heat transport and quantum phase transition of model systems.
terryg at MIT dot edu
(PDF icon
Terry Gani
Graduate Student since 2015
Terry received his B.Eng. in Chemical Engineering with First Class Honours from National University of Singapore in 2013, where he worked with Professor Mark Saeys on microkinetic modeling of the Fischer-Tropsch process. He received an M.S. in Chemical Engineering Practice from MIT in 2017, working at Saint-Gobain, Cabot and MSD Ireland as part of the Practice School program. In the Kulik group, he is currently developing high-throughput screening methods for catalyst design. Terry is a recipient of the NUS-Overseas Graduate Scholarship.
jpjanet @
Jon Paul (JP) Janet
Graduate Student since 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 since 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 since 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.
helenaqi at MIT dot edu
(PDF icon
Helena Qi
Graduate Student since 2014
Helena joined the group in November 2014 as a PhD student in Chemistry. She received her B.A. in chemistry and physics from Wellesley College in 2014. While at Wellesley, she worked in Professor Mala Radhakrishnan's group studying the effect of macromolecular crowding on protein binding. Her current work at MIT focuses on using first-principles simulation to explain unusual structural features of proteins. Helena holds a DOE Computational Science Graduate Fellowship.
(PDF icon
Qing Zhao
Graduate Student since 2014
Qing received her B.S. in Mechanical Engineering from Shanghai Jiaotong University, China and Purdue University in 2012. As an undergraduate at Purdue, she worked on synthesizing quantum dots via wet chemistry methods for thermoelectric applications. Qing earned her M.S. in Mechanical Engineering from MIT in 2014 with a focus on modeling solid contact in internal combustion engine. Currently, Qing is exploring new methods for the predictions of accurate properties in transition metal catalysis and nanostructured materials, including comparing accurate correction of delocalization error in transition metal catalysis and understanding how they change catalytic activities, and investigating how nanostructured materials grow through large-scale electronic structure modeling of > nm-scale materials, and developing new methods to discover amorphous structures.
dedwards @
Demar Edwards
Undergraduate Student since 2017
Demar Edwards is a Course X UROP MIT '21 working on improving the molSimplify interface to improve automated inorganic design.
junyu @
June Yang
Undergraduate Student since 2018
June Yang is a Course X UROP MIT '20 working on the design of new redox couples with molSimplify starting IAP 2018.

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: